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/YWHAZ-b8aa0a53/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/YWHAZ-b8aa0a53/inputs/seq.fa: 2
curr_seq: _GGUUUAUGUUACUUCUAUUUU_
curr_seq: _AAUAGAAGUAACAUAAACCUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGUUUAUGUUACUUCUAUUUU
chainId: B, chainSeq: AAUAGAAGUAACAUAAACCUG
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/YWHAZ-b8aa0a53/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/YWHAZ-b8aa0a53/inputs/seq.fa: 2
curr_seq: _GGUUUAUGUUACUUCUAUUUU_
curr_seq: _AAUAGAAGUAACAUAAACCUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGUUUAUGUUACUUCUAUUUU
chainId: B, chainSeq: AAUAGAAGUAACAUAAACCUG
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/YWHAZ-b8aa0a53/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/YWHAZ-b8aa0a53/inputs/seq.fa: 2
curr_seq: _GGUUUAUGUUACUUCUAUUUU_
curr_seq: _AAUAGAAGUAACAUAAACCUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGUUUAUGUUACUUCUAUUUU
chainId: B, chainSeq: AAUAGAAGUAACAUAAACCUG
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/YWHAZ-b8aa0a53/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/YWHAZ-b8aa0a53/inputs/seq.fa: 2
curr_seq: _GGUUUAUGUUACUUCUAUUUU_
curr_seq: _AAUAGAAGUAACAUAAACCUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGUUUAUGUUACUUCUAUUUU
chainId: B, chainSeq: AAUAGAAGUAACAUAAACCUG
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/YWHAZ-b8aa0a53/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/YWHAZ-b8aa0a53/inputs/seq.fa: 2
curr_seq: _GGUUUAUGUUACUUCUAUUUU_
curr_seq: _AAUAGAAGUAACAUAAACCUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGUUUAUGUUACUUCUAUUUU
chainId: B, chainSeq: AAUAGAAGUAACAUAAACCUG
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/YWHAZ-b8aa0a53/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/YWHAZ-b8aa0a53/inputs/seq.fa: 2
curr_seq: _GGUUUAUGUUACUUCUAUUUU_
curr_seq: _AAUAGAAGUAACAUAAACCUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGUUUAUGUUACUUCUAUUUU
chainId: B, chainSeq: AAUAGAAGUAACAUAAACCUG
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/YWHAZ-b8aa0a53/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/YWHAZ-b8aa0a53/inputs/seq.fa: 2
curr_seq: _GGUUUAUGUUACUUCUAUUUU_
curr_seq: _AAUAGAAGUAACAUAAACCUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGUUUAUGUUACUUCUAUUUU
chainId: B, chainSeq: AAUAGAAGUAACAUAAACCUG
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/YWHAZ-b8aa0a53/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/YWHAZ-b8aa0a53/inputs/seq.fa: 2
curr_seq: _GGUUUAUGUUACUUCUAUUUU_
curr_seq: _AAUAGAAGUAACAUAAACCUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGUUUAUGUUACUUCUAUUUU
chainId: B, chainSeq: AAUAGAAGUAACAUAAACCUG
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/YWHAZ-b8aa0a53/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/YWHAZ-b8aa0a53/inputs/seq.fa: 2
curr_seq: _GGUUUAUGUUACUUCUAUUUU_
curr_seq: _AAUAGAAGUAACAUAAACCUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGUUUAUGUUACUUCUAUUUU
chainId: B, chainSeq: AAUAGAAGUAACAUAAACCUG
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/YWHAZ-b8aa0a53/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/YWHAZ-b8aa0a53/inputs/seq.fa: 2
curr_seq: _GGUUUAUGUUACUUCUAUUUU_
curr_seq: _AAUAGAAGUAACAUAAACCUG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GGUUUAUGUUACUUCUAUUUU
chainId: B, chainSeq: AAUAGAAGUAACAUAAACCUG
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: 642.814182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.814182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.675425 (E_RNA)
where:
Base-Base interactions energy: -1.856
where: short stacking energy: -1.856
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: 745.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 63.451 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 642.814182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.814182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.675425 (E_RNA)
where:
Base-Base interactions energy: -1.856
where: short stacking energy: -1.856
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: 745.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 63.451 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 642.814182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.814182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.675425 (E_RNA)
where:
Base-Base interactions energy: -1.856
where: short stacking energy: -1.856
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: 745.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 63.451 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 642.814182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.814182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.675425 (E_RNA)
where:
Base-Base interactions energy: -1.856
where: short stacking energy: -1.856
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: 745.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 63.451 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 642.814182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.814182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.675425 (E_RNA)
where:
Base-Base interactions energy: -1.856
where: short stacking energy: -1.856
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: 745.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 63.451 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 642.814182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.814182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.675425 (E_RNA)
where:
Base-Base interactions energy: -1.856
where: short stacking energy: -1.856
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: 745.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 63.451 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 642.814182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.814182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.675425 (E_RNA)
where:
Base-Base interactions energy: -1.856
where: short stacking energy: -1.856
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: 745.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 63.451 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 642.814182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.814182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.675425 (E_RNA)
where:
Base-Base interactions energy: -1.856
where: short stacking energy: -1.856
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: 745.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 63.451 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 642.814182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.814182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.675425 (E_RNA)
where:
Base-Base interactions energy: -1.856
where: short stacking energy: -1.856
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: 745.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 63.451 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 642.814182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.814182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.675425 (E_RNA)
where:
Base-Base interactions energy: -1.856
where: short stacking energy: -1.856
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: 745.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 63.451 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -329.957919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.957919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.153824 (E_RNA)
where:
Base-Base interactions energy: -232.997
where: short stacking energy: -59.946
Base-Backbone interact. energy: -0.322
local terms energy: -106.834759
where:
bonds (distance) C4'-P energy: -30.308
bonds (distance) P-C4' energy: -30.325
flat angles C4'-P-C4' energy: -20.156
flat angles P-C4'-P energy: -9.942
tors. eta vs tors. theta energy: -16.103
Dist. restrs. and SS energy: 10.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -331.013648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.013648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.508967 (E_RNA)
where:
Base-Base interactions energy: -229.343
where: short stacking energy: -86.643
Base-Backbone interact. energy: -0.141
local terms energy: -111.025295
where:
bonds (distance) C4'-P energy: -26.383
bonds (distance) P-C4' energy: -25.877
flat angles C4'-P-C4' energy: -23.946
flat angles P-C4'-P energy: -13.951
tors. eta vs tors. theta energy: -20.868
Dist. restrs. and SS energy: 9.495 (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: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -361.794107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.794107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.131448 (E_RNA)
where:
Base-Base interactions energy: -261.442
where: short stacking energy: -89.157
Base-Backbone interact. energy: -0.479
local terms energy: -107.210788
where:
bonds (distance) C4'-P energy: -28.216
bonds (distance) P-C4' energy: -29.750
flat angles C4'-P-C4' energy: -23.581
flat angles P-C4'-P energy: -8.364
tors. eta vs tors. theta energy: -17.300
Dist. restrs. and SS energy: 7.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -329.233015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.233015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.568814 (E_RNA)
where:
Base-Base interactions energy: -246.394
where: short stacking energy: -82.509
Base-Backbone interact. energy: 0.020
local terms energy: -93.923733
where:
bonds (distance) C4'-P energy: -23.578
bonds (distance) P-C4' energy: -24.979
flat angles C4'-P-C4' energy: -9.887
flat angles P-C4'-P energy: -14.583
tors. eta vs tors. theta energy: -20.898
Dist. restrs. and SS energy: 9.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -345.836322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.836322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.532507 (E_RNA)
where:
Base-Base interactions energy: -239.536
where: short stacking energy: -91.716
Base-Backbone interact. energy: -0.451
local terms energy: -110.546075
where:
bonds (distance) C4'-P energy: -33.261
bonds (distance) P-C4' energy: -23.146
flat angles C4'-P-C4' energy: -24.534
flat angles P-C4'-P energy: -8.085
tors. eta vs tors. theta energy: -21.520
Dist. restrs. and SS energy: 4.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -281.886021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.886021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.767016 (E_RNA)
where:
Base-Base interactions energy: -216.277
where: short stacking energy: -60.531
Base-Backbone interact. energy: -0.184
local terms energy: -83.072380
where:
bonds (distance) C4'-P energy: -20.950
bonds (distance) P-C4' energy: -20.353
flat angles C4'-P-C4' energy: -19.672
flat angles P-C4'-P energy: -5.997
tors. eta vs tors. theta energy: -16.099
Dist. restrs. and SS energy: 15.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -287.583515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.583515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.630719 (E_RNA)
where:
Base-Base interactions energy: -207.586
where: short stacking energy: -69.187
Base-Backbone interact. energy: 0.782
local terms energy: -89.403075
where:
bonds (distance) C4'-P energy: -20.272
bonds (distance) P-C4' energy: -21.343
flat angles C4'-P-C4' energy: -22.133
flat angles P-C4'-P energy: -6.516
tors. eta vs tors. theta energy: -19.139
Dist. restrs. and SS energy: 8.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -235.899534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.899534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.939408 (E_RNA)
where:
Base-Base interactions energy: -162.901
where: short stacking energy: -61.120
Base-Backbone interact. energy: -0.560
local terms energy: -91.478675
where:
bonds (distance) C4'-P energy: -23.212
bonds (distance) P-C4' energy: -18.191
flat angles C4'-P-C4' energy: -21.690
flat angles P-C4'-P energy: -10.882
tors. eta vs tors. theta energy: -17.504
Dist. restrs. and SS energy: 19.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -281.600832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.600832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.131529 (E_RNA)
where:
Base-Base interactions energy: -200.431
where: short stacking energy: -75.848
Base-Backbone interact. energy: 0.002
local terms energy: -94.956099
where:
bonds (distance) C4'-P energy: -23.857
bonds (distance) P-C4' energy: -24.556
flat angles C4'-P-C4' energy: -18.068
flat angles P-C4'-P energy: -8.124
tors. eta vs tors. theta energy: -20.351
Dist. restrs. and SS energy: 12.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -237.695917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.695917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.580651 (E_RNA)
where:
Base-Base interactions energy: -181.520
where: short stacking energy: -61.818
Base-Backbone interact. energy: 2.266
local terms energy: -71.326037
where:
bonds (distance) C4'-P energy: -17.959
bonds (distance) P-C4' energy: -21.167
flat angles C4'-P-C4' energy: -18.032
flat angles P-C4'-P energy: -1.509
tors. eta vs tors. theta energy: -12.660
Dist. restrs. and SS energy: 12.885 (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: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -347.785502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.785502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.709390 (E_RNA)
where:
Base-Base interactions energy: -254.228
where: short stacking energy: -71.173
Base-Backbone interact. energy: -0.283
local terms energy: -101.197701
where:
bonds (distance) C4'-P energy: -32.535
bonds (distance) P-C4' energy: -25.266
flat angles C4'-P-C4' energy: -24.660
flat angles P-C4'-P energy: -1.853
tors. eta vs tors. theta energy: -16.884
Dist. restrs. and SS energy: 7.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -387.920150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.920150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.495581 (E_RNA)
where:
Base-Base interactions energy: -281.711
where: short stacking energy: -89.315
Base-Backbone interact. energy: -0.474
local terms energy: -110.310806
where:
bonds (distance) C4'-P energy: -33.456
bonds (distance) P-C4' energy: -24.330
flat angles C4'-P-C4' energy: -15.059
flat angles P-C4'-P energy: -16.305
tors. eta vs tors. theta energy: -21.160
Dist. restrs. and SS energy: 4.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -341.497243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.497243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.706141 (E_RNA)
where:
Base-Base interactions energy: -245.107
where: short stacking energy: -88.549
Base-Backbone interact. energy: -0.369
local terms energy: -102.304881
where:
bonds (distance) C4'-P energy: -24.552
bonds (distance) P-C4' energy: -25.887
flat angles C4'-P-C4' energy: -20.881
flat angles P-C4'-P energy: -12.027
tors. eta vs tors. theta energy: -18.957
Dist. restrs. and SS energy: 6.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -396.438401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.438401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.091256 (E_RNA)
where:
Base-Base interactions energy: -292.302
where: short stacking energy: -105.361
Base-Backbone interact. energy: -0.596
local terms energy: -109.192774
where:
bonds (distance) C4'-P energy: -14.150
bonds (distance) P-C4' energy: -24.507
flat angles C4'-P-C4' energy: -24.075
flat angles P-C4'-P energy: -20.452
tors. eta vs tors. theta energy: -26.008
Dist. restrs. and SS energy: 5.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -378.387917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.387917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.310201 (E_RNA)
where:
Base-Base interactions energy: -266.883
where: short stacking energy: -76.018
Base-Backbone interact. energy: -1.176
local terms energy: -112.251094
where:
bonds (distance) C4'-P energy: -27.178
bonds (distance) P-C4' energy: -25.700
flat angles C4'-P-C4' energy: -23.168
flat angles P-C4'-P energy: -17.137
tors. eta vs tors. theta energy: -19.068
Dist. restrs. and SS energy: 1.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -328.158733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.158733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.751204 (E_RNA)
where:
Base-Base interactions energy: -225.895
where: short stacking energy: -72.115
Base-Backbone interact. energy: -0.498
local terms energy: -110.358515
where:
bonds (distance) C4'-P energy: -22.357
bonds (distance) P-C4' energy: -29.440
flat angles C4'-P-C4' energy: -21.976
flat angles P-C4'-P energy: -18.101
tors. eta vs tors. theta energy: -18.484
Dist. restrs. and SS energy: 8.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -308.896234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.896234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.796514 (E_RNA)
where:
Base-Base interactions energy: -216.787
where: short stacking energy: -88.648
Base-Backbone interact. energy: -0.360
local terms energy: -105.648889
where:
bonds (distance) C4'-P energy: -25.870
bonds (distance) P-C4' energy: -27.409
flat angles C4'-P-C4' energy: -17.351
flat angles P-C4'-P energy: -16.447
tors. eta vs tors. theta energy: -18.571
Dist. restrs. and SS energy: 13.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -333.677065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.677065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.865980 (E_RNA)
where:
Base-Base interactions energy: -248.113
where: short stacking energy: -91.327
Base-Backbone interact. energy: -0.461
local terms energy: -97.495673
where:
bonds (distance) C4'-P energy: -21.068
bonds (distance) P-C4' energy: -24.671
flat angles C4'-P-C4' energy: -13.795
flat angles P-C4'-P energy: -15.223
tors. eta vs tors. theta energy: -22.738
Dist. restrs. and SS energy: 12.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -239.177576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.177576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.589362 (E_RNA)
where:
Base-Base interactions energy: -170.204
where: short stacking energy: -65.731
Base-Backbone interact. energy: -0.332
local terms energy: -89.307043
where:
bonds (distance) C4'-P energy: -20.203
bonds (distance) P-C4' energy: -25.226
flat angles C4'-P-C4' energy: -15.734
flat angles P-C4'-P energy: -15.015
tors. eta vs tors. theta energy: -13.128
Dist. restrs. and SS energy: 20.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -266.001321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.001321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.138166 (E_RNA)
where:
Base-Base interactions energy: -192.155
where: short stacking energy: -71.278
Base-Backbone interact. energy: -0.975
local terms energy: -89.007856
where:
bonds (distance) C4'-P energy: -19.146
bonds (distance) P-C4' energy: -22.717
flat angles C4'-P-C4' energy: -21.910
flat angles P-C4'-P energy: -9.998
tors. eta vs tors. theta energy: -15.237
Dist. restrs. and SS energy: 16.137 (S_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: -404.000702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.000702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.443761 (E_RNA)
where:
Base-Base interactions energy: -285.980
where: short stacking energy: -92.950
Base-Backbone interact. energy: 0.381
local terms energy: -123.844432
where:
bonds (distance) C4'-P energy: -29.820
bonds (distance) P-C4' energy: -31.806
flat angles C4'-P-C4' energy: -21.712
flat angles P-C4'-P energy: -18.077
tors. eta vs tors. theta energy: -22.430
Dist. restrs. and SS energy: 5.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -350.148067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.148067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.384344 (E_RNA)
where:
Base-Base interactions energy: -253.423
where: short stacking energy: -84.230
Base-Backbone interact. energy: -0.526
local terms energy: -100.405921
where:
bonds (distance) C4'-P energy: -25.464
bonds (distance) P-C4' energy: -27.330
flat angles C4'-P-C4' energy: -16.234
flat angles P-C4'-P energy: -12.049
tors. eta vs tors. theta energy: -19.328
Dist. restrs. and SS energy: 3.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -416.135617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.135617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.232183 (E_RNA)
where:
Base-Base interactions energy: -310.719
where: short stacking energy: -104.281
Base-Backbone interact. energy: -0.800
local terms energy: -111.713109
where:
bonds (distance) C4'-P energy: -22.062
bonds (distance) P-C4' energy: -21.435
flat angles C4'-P-C4' energy: -21.006
flat angles P-C4'-P energy: -19.064
tors. eta vs tors. theta energy: -28.146
Dist. restrs. and SS energy: 7.097 (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: 4
Temperature: 1.050000
Total energy: -311.202489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.202489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.999973 (E_RNA)
where:
Base-Base interactions energy: -229.561
where: short stacking energy: -87.983
Base-Backbone interact. energy: -0.297
local terms energy: -97.202376
where:
bonds (distance) C4'-P energy: -22.031
bonds (distance) P-C4' energy: -24.331
flat angles C4'-P-C4' energy: -25.143
flat angles P-C4'-P energy: -8.475
tors. eta vs tors. theta energy: -17.222
Dist. restrs. and SS energy: 13.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -409.202104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.202104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.682710 (E_RNA)
where:
Base-Base interactions energy: -287.695
where: short stacking energy: -105.047
Base-Backbone interact. energy: -0.243
local terms energy: -127.745335
where:
bonds (distance) C4'-P energy: -32.255
bonds (distance) P-C4' energy: -24.175
flat angles C4'-P-C4' energy: -30.938
flat angles P-C4'-P energy: -13.850
tors. eta vs tors. theta energy: -26.528
Dist. restrs. and SS energy: 6.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -381.081766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.081766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.389454 (E_RNA)
where:
Base-Base interactions energy: -273.651
where: short stacking energy: -94.819
Base-Backbone interact. energy: 0.794
local terms energy: -114.532189
where:
bonds (distance) C4'-P energy: -29.517
bonds (distance) P-C4' energy: -30.812
flat angles C4'-P-C4' energy: -23.094
flat angles P-C4'-P energy: -9.523
tors. eta vs tors. theta energy: -21.587
Dist. restrs. and SS energy: 6.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -354.260944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.260944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.432550 (E_RNA)
where:
Base-Base interactions energy: -239.089
where: short stacking energy: -91.615
Base-Backbone interact. energy: -0.874
local terms energy: -126.469392
where:
bonds (distance) C4'-P energy: -31.575
bonds (distance) P-C4' energy: -29.968
flat angles C4'-P-C4' energy: -18.335
flat angles P-C4'-P energy: -17.497
tors. eta vs tors. theta energy: -29.094
Dist. restrs. and SS energy: 12.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -393.561357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.561357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.761622 (E_RNA)
where:
Base-Base interactions energy: -282.955
where: short stacking energy: -114.875
Base-Backbone interact. energy: 1.515
local terms energy: -120.340094
where:
bonds (distance) C4'-P energy: -16.862
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -23.543
flat angles P-C4'-P energy: -18.975
tors. eta vs tors. theta energy: -32.215
Dist. restrs. and SS energy: 7.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -293.683356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.683356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.662809 (E_RNA)
where:
Base-Base interactions energy: -214.676
where: short stacking energy: -84.885
Base-Backbone interact. energy: 2.602
local terms energy: -104.568192
where:
bonds (distance) C4'-P energy: -24.485
bonds (distance) P-C4' energy: -26.285
flat angles C4'-P-C4' energy: -20.687
flat angles P-C4'-P energy: -10.225
tors. eta vs tors. theta energy: -22.887
Dist. restrs. and SS energy: 18.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.979 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -258.180713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.180713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.562836 (E_RNA)
where:
Base-Base interactions energy: -185.792
where: short stacking energy: -83.846
Base-Backbone interact. energy: -0.461
local terms energy: -92.566936
where:
bonds (distance) C4'-P energy: -18.935
bonds (distance) P-C4' energy: -24.159
flat angles C4'-P-C4' energy: -15.724
flat angles P-C4'-P energy: -12.486
tors. eta vs tors. theta energy: -21.263
Dist. restrs. and SS energy: 17.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.256 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -419.635415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.635415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.680551 (E_RNA)
where:
Base-Base interactions energy: -303.633
where: short stacking energy: -114.908
Base-Backbone interact. energy: -0.685
local terms energy: -122.362931
where:
bonds (distance) C4'-P energy: -30.756
bonds (distance) P-C4' energy: -25.667
flat angles C4'-P-C4' energy: -23.645
flat angles P-C4'-P energy: -18.088
tors. eta vs tors. theta energy: -24.206
Dist. restrs. and SS energy: 7.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -439.912382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.912382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.312023 (E_RNA)
where:
Base-Base interactions energy: -304.210
where: short stacking energy: -115.538
Base-Backbone interact. energy: -0.765
local terms energy: -142.337219
where:
bonds (distance) C4'-P energy: -31.588
bonds (distance) P-C4' energy: -30.326
flat angles C4'-P-C4' energy: -28.447
flat angles P-C4'-P energy: -16.472
tors. eta vs tors. theta energy: -35.504
Dist. restrs. and SS energy: 7.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -367.503386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.503386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.053926 (E_RNA)
where:
Base-Base interactions energy: -260.032
where: short stacking energy: -83.808
Base-Backbone interact. energy: 1.819
local terms energy: -116.223487
where:
bonds (distance) C4'-P energy: -25.355
bonds (distance) P-C4' energy: -24.521
flat angles C4'-P-C4' energy: -23.625
flat angles P-C4'-P energy: -20.936
tors. eta vs tors. theta energy: -21.787
Dist. restrs. and SS energy: 5.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -413.156286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.156286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.043472 (E_RNA)
where:
Base-Base interactions energy: -296.213
where: short stacking energy: -103.786
Base-Backbone interact. energy: 1.471
local terms energy: -119.301433
where:
bonds (distance) C4'-P energy: -23.982
bonds (distance) P-C4' energy: -25.917
flat angles C4'-P-C4' energy: -26.818
flat angles P-C4'-P energy: -18.380
tors. eta vs tors. theta energy: -24.205
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: 5, replica: 2
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -314.370096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.370096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.334404 (E_RNA)
where:
Base-Base interactions energy: -223.048
where: short stacking energy: -86.849
Base-Backbone interact. energy: -0.873
local terms energy: -107.696501
where:
bonds (distance) C4'-P energy: -23.513
bonds (distance) P-C4' energy: -26.853
flat angles C4'-P-C4' energy: -19.904
flat angles P-C4'-P energy: -17.300
tors. eta vs tors. theta energy: -20.126
Dist. restrs. and SS energy: 16.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -361.556012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.556012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.039520 (E_RNA)
where:
Base-Base interactions energy: -259.106
where: short stacking energy: -96.302
Base-Backbone interact. energy: -0.771
local terms energy: -118.240218
where:
bonds (distance) C4'-P energy: -22.656
bonds (distance) P-C4' energy: -21.948
flat angles C4'-P-C4' energy: -24.732
flat angles P-C4'-P energy: -13.253
tors. eta vs tors. theta energy: -35.652
Dist. restrs. and SS energy: 15.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -351.175550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.175550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.650006 (E_RNA)
where:
Base-Base interactions energy: -253.033
where: short stacking energy: -88.661
Base-Backbone interact. energy: 0.015
local terms energy: -112.632061
where:
bonds (distance) C4'-P energy: -24.529
bonds (distance) P-C4' energy: -29.836
flat angles C4'-P-C4' energy: -17.593
flat angles P-C4'-P energy: -16.846
tors. eta vs tors. theta energy: -23.829
Dist. restrs. and SS energy: 14.474 (S_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: -416.753064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.753064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.292619 (E_RNA)
where:
Base-Base interactions energy: -293.430
where: short stacking energy: -117.605
Base-Backbone interact. energy: -1.010
local terms energy: -128.853033
where:
bonds (distance) C4'-P energy: -18.861
bonds (distance) P-C4' energy: -28.510
flat angles C4'-P-C4' energy: -26.942
flat angles P-C4'-P energy: -15.538
tors. eta vs tors. theta energy: -39.002
Dist. restrs. and SS energy: 6.540 (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: 10
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -330.737505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.737505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.848833 (E_RNA)
where:
Base-Base interactions energy: -235.533
where: short stacking energy: -91.681
Base-Backbone interact. energy: -0.419
local terms energy: -109.896538
where:
bonds (distance) C4'-P energy: -23.140
bonds (distance) P-C4' energy: -24.533
flat angles C4'-P-C4' energy: -21.136
flat angles P-C4'-P energy: -14.316
tors. eta vs tors. theta energy: -26.771
Dist. restrs. and SS energy: 15.111 (S_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: 5
Temperature: 1.350000
Total energy: -285.242702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.242702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.747137 (E_RNA)
where:
Base-Base interactions energy: -198.303
where: short stacking energy: -72.285
Base-Backbone interact. energy: -0.295
local terms energy: -97.148707
where:
bonds (distance) C4'-P energy: -20.812
bonds (distance) P-C4' energy: -24.759
flat angles C4'-P-C4' energy: -20.626
flat angles P-C4'-P energy: -15.893
tors. eta vs tors. theta energy: -15.059
Dist. restrs. and SS energy: 10.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -459.722048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.722048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.381298 (E_RNA)
where:
Base-Base interactions energy: -318.448
where: short stacking energy: -111.037
Base-Backbone interact. energy: 0.314
local terms energy: -145.247168
where:
bonds (distance) C4'-P energy: -29.167
bonds (distance) P-C4' energy: -27.588
flat angles C4'-P-C4' energy: -33.112
flat angles P-C4'-P energy: -21.998
tors. eta vs tors. theta energy: -33.382
Dist. restrs. and SS energy: 3.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -408.697411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.697411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.762840 (E_RNA)
where:
Base-Base interactions energy: -295.665
where: short stacking energy: -104.589
Base-Backbone interact. energy: -0.185
local terms energy: -120.043750
where:
bonds (distance) C4'-P energy: -30.925
bonds (distance) P-C4' energy: -25.413
flat angles C4'-P-C4' energy: -29.897
flat angles P-C4'-P energy: -8.994
tors. eta vs tors. theta energy: -24.815
Dist. restrs. and SS energy: 7.065 (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: 4
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -434.378266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.378266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.226633 (E_RNA)
where:
Base-Base interactions energy: -310.137
where: short stacking energy: -112.940
Base-Backbone interact. energy: 0.409
local terms energy: -127.498432
where:
bonds (distance) C4'-P energy: -22.556
bonds (distance) P-C4' energy: -30.574
flat angles C4'-P-C4' energy: -29.184
flat angles P-C4'-P energy: -16.468
tors. eta vs tors. theta energy: -28.717
Dist. restrs. and SS energy: 2.848 (S_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: -360.081822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.081822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.540882 (E_RNA)
where:
Base-Base interactions energy: -257.023
where: short stacking energy: -78.881
Base-Backbone interact. energy: -0.423
local terms energy: -108.031864
where:
bonds (distance) C4'-P energy: -27.969
bonds (distance) P-C4' energy: -25.392
flat angles C4'-P-C4' energy: -24.299
flat angles P-C4'-P energy: -13.455
tors. eta vs tors. theta energy: -16.917
Dist. restrs. and SS energy: 4.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -393.157746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.157746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.020724 (E_RNA)
where:
Base-Base interactions energy: -279.057
where: short stacking energy: -99.217
Base-Backbone interact. energy: -0.295
local terms energy: -120.669628
where:
bonds (distance) C4'-P energy: -26.584
bonds (distance) P-C4' energy: -25.655
flat angles C4'-P-C4' energy: -23.932
flat angles P-C4'-P energy: -14.498
tors. eta vs tors. theta energy: -30.001
Dist. restrs. and SS energy: 6.863 (S_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: -342.561590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.561590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.267004 (E_RNA)
where:
Base-Base interactions energy: -244.885
where: short stacking energy: -87.222
Base-Backbone interact. energy: -0.278
local terms energy: -103.104061
where:
bonds (distance) C4'-P energy: -26.679
bonds (distance) P-C4' energy: -30.428
flat angles C4'-P-C4' energy: -27.104
flat angles P-C4'-P energy: -5.905
tors. eta vs tors. theta energy: -12.987
Dist. restrs. and SS energy: 5.705 (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: 6
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -391.372424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.372424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.358631 (E_RNA)
where:
Base-Base interactions energy: -277.691
where: short stacking energy: -112.423
Base-Backbone interact. energy: -0.395
local terms energy: -123.272373
where:
bonds (distance) C4'-P energy: -21.634
bonds (distance) P-C4' energy: -24.628
flat angles C4'-P-C4' energy: -24.338
flat angles P-C4'-P energy: -17.343
tors. eta vs tors. theta energy: -35.329
Dist. restrs. and SS energy: 9.986 (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: 9
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -356.609984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.609984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.828873 (E_RNA)
where:
Base-Base interactions energy: -264.871
where: short stacking energy: -100.484
Base-Backbone interact. energy: -0.533
local terms energy: -97.424682
where:
bonds (distance) C4'-P energy: -23.155
bonds (distance) P-C4' energy: -23.151
flat angles C4'-P-C4' energy: -18.568
flat angles P-C4'-P energy: -5.834
tors. eta vs tors. theta energy: -26.716
Dist. restrs. and SS energy: 6.219 (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: 10
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -343.292479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.292479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.587649 (E_RNA)
where:
Base-Base interactions energy: -244.590
where: short stacking energy: -95.725
Base-Backbone interact. energy: -0.333
local terms energy: -105.665217
where:
bonds (distance) C4'-P energy: -16.395
bonds (distance) P-C4' energy: -26.262
flat angles C4'-P-C4' energy: -26.019
flat angles P-C4'-P energy: -6.640
tors. eta vs tors. theta energy: -30.350
Dist. restrs. and SS energy: 7.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -353.542418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.542418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.921827 (E_RNA)
where:
Base-Base interactions energy: -258.625
where: short stacking energy: -95.853
Base-Backbone interact. energy: 2.208
local terms energy: -106.504745
where:
bonds (distance) C4'-P energy: -23.280
bonds (distance) P-C4' energy: -22.822
flat angles C4'-P-C4' energy: -25.887
flat angles P-C4'-P energy: -15.654
tors. eta vs tors. theta energy: -18.862
Dist. restrs. and SS energy: 9.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -461.213522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.213522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.122788 (E_RNA)
where:
Base-Base interactions energy: -323.122
where: short stacking energy: -112.245
Base-Backbone interact. energy: -0.013
local terms energy: -142.987538
where:
bonds (distance) C4'-P energy: -30.528
bonds (distance) P-C4' energy: -28.755
flat angles C4'-P-C4' energy: -28.322
flat angles P-C4'-P energy: -22.015
tors. eta vs tors. theta energy: -33.368
Dist. restrs. and SS energy: 4.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -447.417874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.417874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.263086 (E_RNA)
where:
Base-Base interactions energy: -313.527
where: short stacking energy: -118.005
Base-Backbone interact. energy: -0.631
local terms energy: -134.104962
where:
bonds (distance) C4'-P energy: -28.059
bonds (distance) P-C4' energy: -27.327
flat angles C4'-P-C4' energy: -26.110
flat angles P-C4'-P energy: -21.973
tors. eta vs tors. theta energy: -30.636
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -404.757797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.757797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.935245 (E_RNA)
where:
Base-Base interactions energy: -295.150
where: short stacking energy: -101.826
Base-Backbone interact. energy: -0.510
local terms energy: -115.389648
where:
bonds (distance) C4'-P energy: -19.452
bonds (distance) P-C4' energy: -30.884
flat angles C4'-P-C4' energy: -25.050
flat angles P-C4'-P energy: -15.926
tors. eta vs tors. theta energy: -24.078
Dist. restrs. and SS energy: 6.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -411.346361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.346361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.765141 (E_RNA)
where:
Base-Base interactions energy: -292.167
where: short stacking energy: -107.053
Base-Backbone interact. energy: -0.329
local terms energy: -126.268598
where:
bonds (distance) C4'-P energy: -27.125
bonds (distance) P-C4' energy: -30.670
flat angles C4'-P-C4' energy: -22.455
flat angles P-C4'-P energy: -15.858
tors. eta vs tors. theta energy: -30.160
Dist. restrs. and SS energy: 7.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -351.540474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.540474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.742418 (E_RNA)
where:
Base-Base interactions energy: -251.257
where: short stacking energy: -78.951
Base-Backbone interact. energy: -0.500
local terms energy: -109.647351
where:
bonds (distance) C4'-P energy: -23.797
bonds (distance) P-C4' energy: -25.863
flat angles C4'-P-C4' energy: -24.770
flat angles P-C4'-P energy: -7.947
tors. eta vs tors. theta energy: -27.270
Dist. restrs. and SS energy: 4.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.662 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -398.922596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.922596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.289112 (E_RNA)
where:
Base-Base interactions energy: -286.045
where: short stacking energy: -116.169
Base-Backbone interact. energy: 1.335
local terms energy: -127.578348
where:
bonds (distance) C4'-P energy: -27.318
bonds (distance) P-C4' energy: -26.391
flat angles C4'-P-C4' energy: -23.050
flat angles P-C4'-P energy: -20.334
tors. eta vs tors. theta energy: -30.485
Dist. restrs. and SS energy: 13.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -348.901699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.901699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.275081 (E_RNA)
where:
Base-Base interactions energy: -262.399
where: short stacking energy: -89.041
Base-Backbone interact. energy: -0.919
local terms energy: -98.957906
where:
bonds (distance) C4'-P energy: -23.203
bonds (distance) P-C4' energy: -20.989
flat angles C4'-P-C4' energy: -22.077
flat angles P-C4'-P energy: -17.871
tors. eta vs tors. theta energy: -14.818
Dist. restrs. and SS energy: 13.373 (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: 10
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -316.564303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.564303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.604039 (E_RNA)
where:
Base-Base interactions energy: -227.420
where: short stacking energy: -81.766
Base-Backbone interact. energy: -1.510
local terms energy: -102.674549
where:
bonds (distance) C4'-P energy: -24.059
bonds (distance) P-C4' energy: -26.516
flat angles C4'-P-C4' energy: -19.592
flat angles P-C4'-P energy: -15.303
tors. eta vs tors. theta energy: -17.204
Dist. restrs. and SS energy: 15.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -329.339577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.339577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.646430 (E_RNA)
where:
Base-Base interactions energy: -237.065
where: short stacking energy: -88.134
Base-Backbone interact. energy: -2.160
local terms energy: -100.903417
where:
bonds (distance) C4'-P energy: -18.509
bonds (distance) P-C4' energy: -24.874
flat angles C4'-P-C4' energy: -15.245
flat angles P-C4'-P energy: -15.401
tors. eta vs tors. theta energy: -26.875
Dist. restrs. and SS energy: 10.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -356.373088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.373088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.347309 (E_RNA)
where:
Base-Base interactions energy: -261.521
where: short stacking energy: -95.452
Base-Backbone interact. energy: 1.799
local terms energy: -103.211903
where:
bonds (distance) C4'-P energy: -19.522
bonds (distance) P-C4' energy: -27.202
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -9.118
tors. eta vs tors. theta energy: -18.843
Dist. restrs. and SS energy: 3.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -466.220012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.220012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.926462 (E_RNA)
where:
Base-Base interactions energy: -336.938
where: short stacking energy: -128.041
Base-Backbone interact. energy: -0.246
local terms energy: -130.742818
where:
bonds (distance) C4'-P energy: -25.742
bonds (distance) P-C4' energy: -26.357
flat angles C4'-P-C4' energy: -28.990
flat angles P-C4'-P energy: -19.722
tors. eta vs tors. theta energy: -29.932
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -438.000203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.000203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.532948 (E_RNA)
where:
Base-Base interactions energy: -304.339
where: short stacking energy: -103.668
Base-Backbone interact. energy: 0.153
local terms energy: -136.346779
where:
bonds (distance) C4'-P energy: -26.988
bonds (distance) P-C4' energy: -31.594
flat angles C4'-P-C4' energy: -28.675
flat angles P-C4'-P energy: -19.988
tors. eta vs tors. theta energy: -29.102
Dist. restrs. and SS energy: 2.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -428.924253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.924253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.395404 (E_RNA)
where:
Base-Base interactions energy: -306.896
where: short stacking energy: -111.162
Base-Backbone interact. energy: -0.107
local terms energy: -124.392251
where:
bonds (distance) C4'-P energy: -22.727
bonds (distance) P-C4' energy: -33.575
flat angles C4'-P-C4' energy: -21.120
flat angles P-C4'-P energy: -15.554
tors. eta vs tors. theta energy: -31.416
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -390.284805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.284805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.851971 (E_RNA)
where:
Base-Base interactions energy: -287.869
where: short stacking energy: -86.501
Base-Backbone interact. energy: 1.953
local terms energy: -110.474014
where:
bonds (distance) C4'-P energy: -27.444
bonds (distance) P-C4' energy: -18.433
flat angles C4'-P-C4' energy: -21.588
flat angles P-C4'-P energy: -19.757
tors. eta vs tors. theta energy: -23.251
Dist. restrs. and SS energy: 3.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.539 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -418.697723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.697723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.213551 (E_RNA)
where:
Base-Base interactions energy: -293.144
where: short stacking energy: -124.677
Base-Backbone interact. energy: -0.402
local terms energy: -131.667569
where:
bonds (distance) C4'-P energy: -31.005
bonds (distance) P-C4' energy: -20.388
flat angles C4'-P-C4' energy: -23.222
flat angles P-C4'-P energy: -19.517
tors. eta vs tors. theta energy: -37.535
Dist. restrs. and SS energy: 6.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -363.822371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.822371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.219247 (E_RNA)
where:
Base-Base interactions energy: -265.024
where: short stacking energy: -99.341
Base-Backbone interact. energy: -1.121
local terms energy: -103.190459
where:
bonds (distance) C4'-P energy: -26.529
bonds (distance) P-C4' energy: -26.127
flat angles C4'-P-C4' energy: -14.889
flat angles P-C4'-P energy: -10.906
tors. eta vs tors. theta energy: -24.740
Dist. restrs. and SS energy: 3.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -375.731000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.731000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.146709 (E_RNA)
where:
Base-Base interactions energy: -281.601
where: short stacking energy: -99.270
Base-Backbone interact. energy: 0.073
local terms energy: -98.619105
where:
bonds (distance) C4'-P energy: -19.462
bonds (distance) P-C4' energy: -24.145
flat angles C4'-P-C4' energy: -22.266
flat angles P-C4'-P energy: -12.089
tors. eta vs tors. theta energy: -20.657
Dist. restrs. and SS energy: 4.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -317.037939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.037939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.260226 (E_RNA)
where:
Base-Base interactions energy: -220.573
where: short stacking energy: -80.875
Base-Backbone interact. energy: -0.753
local terms energy: -104.934944
where:
bonds (distance) C4'-P energy: -23.361
bonds (distance) P-C4' energy: -29.514
flat angles C4'-P-C4' energy: -18.410
flat angles P-C4'-P energy: -10.240
tors. eta vs tors. theta energy: -23.411
Dist. restrs. and SS energy: 9.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -402.054331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.054331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.085970 (E_RNA)
where:
Base-Base interactions energy: -280.378
where: short stacking energy: -107.067
Base-Backbone interact. energy: -0.666
local terms energy: -124.042146
where:
bonds (distance) C4'-P energy: -28.813
bonds (distance) P-C4' energy: -24.482
flat angles C4'-P-C4' energy: -25.303
flat angles P-C4'-P energy: -19.849
tors. eta vs tors. theta energy: -25.595
Dist. restrs. and SS energy: 3.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -311.459682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.459682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.862923 (E_RNA)
where:
Base-Base interactions energy: -218.596
where: short stacking energy: -59.400
Base-Backbone interact. energy: -0.999
local terms energy: -102.266961
where:
bonds (distance) C4'-P energy: -16.491
bonds (distance) P-C4' energy: -24.863
flat angles C4'-P-C4' energy: -23.112
flat angles P-C4'-P energy: -18.264
tors. eta vs tors. theta energy: -19.537
Dist. restrs. and SS energy: 10.403 (S_DIST_RNA)
chem. 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: -476.511267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.511267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.143227 (E_RNA)
where:
Base-Base interactions energy: -342.098
where: short stacking energy: -126.068
Base-Backbone interact. energy: 1.230
local terms energy: -141.275652
where:
bonds (distance) C4'-P energy: -25.994
bonds (distance) P-C4' energy: -32.741
flat angles C4'-P-C4' energy: -30.363
flat angles P-C4'-P energy: -19.335
tors. eta vs tors. theta energy: -32.842
Dist. restrs. and SS energy: 5.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -429.444598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.444598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.737235 (E_RNA)
where:
Base-Base interactions energy: -305.984
where: short stacking energy: -115.132
Base-Backbone interact. energy: -0.984
local terms energy: -138.798623
where:
bonds (distance) C4'-P energy: -22.748
bonds (distance) P-C4' energy: -33.729
flat angles C4'-P-C4' energy: -28.321
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -32.512
Dist. restrs. and SS energy: 16.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -430.957967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.957967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.988421 (E_RNA)
where:
Base-Base interactions energy: -312.223
where: short stacking energy: -115.630
Base-Backbone interact. energy: -0.167
local terms energy: -121.598475
where:
bonds (distance) C4'-P energy: -22.882
bonds (distance) P-C4' energy: -27.933
flat angles C4'-P-C4' energy: -26.059
flat angles P-C4'-P energy: -14.361
tors. eta vs tors. theta energy: -30.364
Dist. restrs. and SS energy: 3.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -442.242233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.242233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.981606 (E_RNA)
where:
Base-Base interactions energy: -307.643
where: short stacking energy: -119.401
Base-Backbone interact. energy: -0.453
local terms energy: -140.824160
where:
bonds (distance) C4'-P energy: -24.479
bonds (distance) P-C4' energy: -24.271
flat angles C4'-P-C4' energy: -29.795
flat angles P-C4'-P energy: -23.667
tors. eta vs tors. theta energy: -38.612
Dist. restrs. and SS energy: 5.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -399.008045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.008045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.631174 (E_RNA)
where:
Base-Base interactions energy: -279.597
where: short stacking energy: -113.438
Base-Backbone interact. energy: -0.209
local terms energy: -130.858211
where:
bonds (distance) C4'-P energy: -22.415
bonds (distance) P-C4' energy: -29.881
flat angles C4'-P-C4' energy: -29.412
flat angles P-C4'-P energy: -17.129
tors. eta vs tors. theta energy: -32.020
Dist. restrs. and SS energy: 10.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -379.868193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.868193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.007699 (E_RNA)
where:
Base-Base interactions energy: -277.735
where: short stacking energy: -97.418
Base-Backbone interact. energy: 0.103
local terms energy: -108.376567
where:
bonds (distance) C4'-P energy: -29.092
bonds (distance) P-C4' energy: -26.948
flat angles C4'-P-C4' energy: -16.997
flat angles P-C4'-P energy: -15.492
tors. eta vs tors. theta energy: -19.848
Dist. restrs. and SS energy: 6.140 (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: 1
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -365.286496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.286496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.921334 (E_RNA)
where:
Base-Base interactions energy: -277.478
where: short stacking energy: -98.958
Base-Backbone interact. energy: 5.348
local terms energy: -106.420135
where:
bonds (distance) C4'-P energy: -24.529
bonds (distance) P-C4' energy: -19.067
flat angles C4'-P-C4' energy: -24.251
flat angles P-C4'-P energy: -16.029
tors. eta vs tors. theta energy: -22.544
Dist. restrs. and SS energy: 9.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.628 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -415.163031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.163031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.651042 (E_RNA)
where:
Base-Base interactions energy: -304.138
where: short stacking energy: -115.153
Base-Backbone interact. energy: 5.037
local terms energy: -121.354455
where:
bonds (distance) C4'-P energy: -22.298
bonds (distance) P-C4' energy: -26.982
flat angles C4'-P-C4' energy: -27.873
flat angles P-C4'-P energy: -16.467
tors. eta vs tors. theta energy: -27.735
Dist. restrs. and SS energy: 3.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -324.507200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.507200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.014995 (E_RNA)
where:
Base-Base interactions energy: -220.345
where: short stacking energy: -83.972
Base-Backbone interact. energy: -0.614
local terms energy: -120.055947
where:
bonds (distance) C4'-P energy: -28.702
bonds (distance) P-C4' energy: -20.284
flat angles C4'-P-C4' energy: -20.631
flat angles P-C4'-P energy: -20.100
tors. eta vs tors. theta energy: -30.339
Dist. restrs. and SS energy: 16.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -296.950983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.950983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.391758 (E_RNA)
where:
Base-Base interactions energy: -210.466
where: short stacking energy: -84.470
Base-Backbone interact. energy: 2.171
local terms energy: -105.096117
where:
bonds (distance) C4'-P energy: -26.913
bonds (distance) P-C4' energy: -23.130
flat angles C4'-P-C4' energy: -21.297
flat angles P-C4'-P energy: -11.664
tors. eta vs tors. theta energy: -22.092
Dist. restrs. and SS energy: 16.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -476.799245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.799245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.004399 (E_RNA)
where:
Base-Base interactions energy: -327.683
where: short stacking energy: -126.738
Base-Backbone interact. energy: 0.443
local terms energy: -151.764583
where:
bonds (distance) C4'-P energy: -33.011
bonds (distance) P-C4' energy: -30.422
flat angles C4'-P-C4' energy: -31.246
flat angles P-C4'-P energy: -23.658
tors. eta vs tors. theta energy: -33.428
Dist. restrs. and SS energy: 2.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -449.404355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.404355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.812764 (E_RNA)
where:
Base-Base interactions energy: -322.479
where: short stacking energy: -123.308
Base-Backbone interact. energy: -0.495
local terms energy: -131.838453
where:
bonds (distance) C4'-P energy: -22.749
bonds (distance) P-C4' energy: -24.848
flat angles C4'-P-C4' energy: -28.977
flat angles P-C4'-P energy: -22.180
tors. eta vs tors. theta energy: -33.084
Dist. restrs. and SS energy: 5.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -462.031595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.031595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.443458 (E_RNA)
where:
Base-Base interactions energy: -332.944
where: short stacking energy: -123.697
Base-Backbone interact. energy: -0.240
local terms energy: -134.259464
where:
bonds (distance) C4'-P energy: -24.446
bonds (distance) P-C4' energy: -22.631
flat angles C4'-P-C4' energy: -27.041
flat angles P-C4'-P energy: -20.726
tors. eta vs tors. theta energy: -39.416
Dist. restrs. and SS energy: 5.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -400.991798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.991798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.456222 (E_RNA)
where:
Base-Base interactions energy: -296.282
where: short stacking energy: -110.478
Base-Backbone interact. energy: -0.777
local terms energy: -106.397726
where:
bonds (distance) C4'-P energy: -23.330
bonds (distance) P-C4' energy: -21.130
flat angles C4'-P-C4' energy: -24.158
flat angles P-C4'-P energy: -14.354
tors. eta vs tors. theta energy: -23.426
Dist. restrs. and SS energy: 2.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -398.896531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.896531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.361320 (E_RNA)
where:
Base-Base interactions energy: -280.833
where: short stacking energy: -100.886
Base-Backbone interact. energy: -0.815
local terms energy: -122.713479
where:
bonds (distance) C4'-P energy: -22.086
bonds (distance) P-C4' energy: -24.526
flat angles C4'-P-C4' energy: -22.983
flat angles P-C4'-P energy: -20.556
tors. eta vs tors. theta energy: -32.561
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: 6, replica: 2
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -380.865344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.865344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.329009 (E_RNA)
where:
Base-Base interactions energy: -277.110
where: short stacking energy: -102.063
Base-Backbone interact. energy: -1.009
local terms energy: -109.210561
where:
bonds (distance) C4'-P energy: -25.246
bonds (distance) P-C4' energy: -24.074
flat angles C4'-P-C4' energy: -17.247
flat angles P-C4'-P energy: -16.170
tors. eta vs tors. theta energy: -26.473
Dist. restrs. and SS energy: 6.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -418.945501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.945501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.392991 (E_RNA)
where:
Base-Base interactions energy: -307.862
where: short stacking energy: -107.297
Base-Backbone interact. energy: -0.861
local terms energy: -111.669948
where:
bonds (distance) C4'-P energy: -18.675
bonds (distance) P-C4' energy: -22.910
flat angles C4'-P-C4' energy: -23.761
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -26.159
Dist. restrs. and SS energy: 1.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -373.134496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.134496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.692415 (E_RNA)
where:
Base-Base interactions energy: -281.788
where: short stacking energy: -103.185
Base-Backbone interact. energy: -0.555
local terms energy: -97.391072
where:
bonds (distance) C4'-P energy: -18.839
bonds (distance) P-C4' energy: -16.761
flat angles C4'-P-C4' energy: -29.388
flat angles P-C4'-P energy: -10.798
tors. eta vs tors. theta energy: -21.605
Dist. restrs. and SS energy: 6.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -314.379372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.379372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.381637 (E_RNA)
where:
Base-Base interactions energy: -239.998
where: short stacking energy: -89.343
Base-Backbone interact. energy: -0.812
local terms energy: -88.278459
where:
bonds (distance) C4'-P energy: -10.960
bonds (distance) P-C4' energy: -23.157
flat angles C4'-P-C4' energy: -27.458
flat angles P-C4'-P energy: -7.096
tors. eta vs tors. theta energy: -19.607
Dist. restrs. and SS energy: 14.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -301.392625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.392625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.565603 (E_RNA)
where:
Base-Base interactions energy: -218.394
where: short stacking energy: -72.671
Base-Backbone interact. energy: 1.117
local terms energy: -92.288487
where:
bonds (distance) C4'-P energy: -23.746
bonds (distance) P-C4' energy: -23.711
flat angles C4'-P-C4' energy: -15.053
flat angles P-C4'-P energy: -10.511
tors. eta vs tors. theta energy: -19.268
Dist. restrs. and SS energy: 8.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -485.961726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.961726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.253445 (E_RNA)
where:
Base-Base interactions energy: -335.536
where: short stacking energy: -125.110
Base-Backbone interact. energy: -0.436
local terms energy: -151.281781
where:
bonds (distance) C4'-P energy: -27.443
bonds (distance) P-C4' energy: -30.618
flat angles C4'-P-C4' energy: -33.943
flat angles P-C4'-P energy: -25.758
tors. eta vs tors. theta energy: -33.519
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -471.173770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.173770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.300596 (E_RNA)
where:
Base-Base interactions energy: -341.526
where: short stacking energy: -136.582
Base-Backbone interact. energy: -0.796
local terms energy: -132.977985
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -22.101
flat angles C4'-P-C4' energy: -25.506
flat angles P-C4'-P energy: -19.126
tors. eta vs tors. theta energy: -41.365
Dist. restrs. and SS energy: 4.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -417.208203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.208203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.286607 (E_RNA)
where:
Base-Base interactions energy: -299.192
where: short stacking energy: -106.150
Base-Backbone interact. energy: -0.633
local terms energy: -124.461644
where:
bonds (distance) C4'-P energy: -29.083
bonds (distance) P-C4' energy: -21.469
flat angles C4'-P-C4' energy: -26.705
flat angles P-C4'-P energy: -21.016
tors. eta vs tors. theta energy: -26.189
Dist. restrs. and SS energy: 7.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -424.782019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.782019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.768123 (E_RNA)
where:
Base-Base interactions energy: -307.942
where: short stacking energy: -112.021
Base-Backbone interact. energy: -0.085
local terms energy: -121.740535
where:
bonds (distance) C4'-P energy: -21.154
bonds (distance) P-C4' energy: -27.367
flat angles C4'-P-C4' energy: -25.332
flat angles P-C4'-P energy: -13.421
tors. eta vs tors. theta energy: -34.466
Dist. restrs. and SS energy: 4.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -407.518118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.518118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.503601 (E_RNA)
where:
Base-Base interactions energy: -291.152
where: short stacking energy: -88.156
Base-Backbone interact. energy: -0.557
local terms energy: -117.793985
where:
bonds (distance) C4'-P energy: -29.125
bonds (distance) P-C4' energy: -24.681
flat angles C4'-P-C4' energy: -19.489
flat angles P-C4'-P energy: -16.946
tors. eta vs tors. theta energy: -27.554
Dist. restrs. and SS energy: 1.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -445.687386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.687386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.072635 (E_RNA)
where:
Base-Base interactions energy: -322.187
where: short stacking energy: -122.065
Base-Backbone interact. energy: -0.214
local terms energy: -126.029874
where:
bonds (distance) C4'-P energy: -28.912
bonds (distance) P-C4' energy: -25.947
flat angles C4'-P-C4' energy: -23.419
flat angles P-C4'-P energy: -14.401
tors. eta vs tors. theta energy: -33.351
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -384.205216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.205216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.946030 (E_RNA)
where:
Base-Base interactions energy: -282.216
where: short stacking energy: -107.441
Base-Backbone interact. energy: 0.478
local terms energy: -116.207807
where:
bonds (distance) C4'-P energy: -24.108
bonds (distance) P-C4' energy: -27.952
flat angles C4'-P-C4' energy: -27.074
flat angles P-C4'-P energy: -10.520
tors. eta vs tors. theta energy: -26.555
Dist. restrs. and SS energy: 13.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -376.296915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.296915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.690846 (E_RNA)
where:
Base-Base interactions energy: -281.635
where: short stacking energy: -103.699
Base-Backbone interact. energy: 3.661
local terms energy: -113.544033
where:
bonds (distance) C4'-P energy: -25.391
bonds (distance) P-C4' energy: -21.180
flat angles C4'-P-C4' energy: -22.673
flat angles P-C4'-P energy: -18.170
tors. eta vs tors. theta energy: -26.130
Dist. restrs. and SS energy: 14.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -294.996001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.996001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.475000 (E_RNA)
where:
Base-Base interactions energy: -206.383
where: short stacking energy: -68.081
Base-Backbone interact. energy: 0.041
local terms energy: -98.133141
where:
bonds (distance) C4'-P energy: -21.522
bonds (distance) P-C4' energy: -25.915
flat angles C4'-P-C4' energy: -22.317
flat angles P-C4'-P energy: -14.595
tors. eta vs tors. theta energy: -13.783
Dist. restrs. and SS energy: 9.479 (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: 11
Temperature: 1.350000
Total energy: -307.661067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.661067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.729964 (E_RNA)
where:
Base-Base interactions energy: -232.358
where: short stacking energy: -88.553
Base-Backbone interact. energy: 1.643
local terms energy: -88.555263
where:
bonds (distance) C4'-P energy: -16.540
bonds (distance) P-C4' energy: -21.621
flat angles C4'-P-C4' energy: -22.905
flat angles P-C4'-P energy: -5.126
tors. eta vs tors. theta energy: -22.362
Dist. restrs. and SS energy: 11.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -497.023768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.023768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.076563 (E_RNA)
where:
Base-Base interactions energy: -348.046
where: short stacking energy: -130.654
Base-Backbone interact. energy: -0.651
local terms energy: -149.379540
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -30.394
flat angles C4'-P-C4' energy: -31.351
flat angles P-C4'-P energy: -26.334
tors. eta vs tors. theta energy: -35.224
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: 2, replica: 6
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -470.981731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.981731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.248533 (E_RNA)
where:
Base-Base interactions energy: -330.251
where: short stacking energy: -116.038
Base-Backbone interact. energy: -1.329
local terms energy: -141.669445
where:
bonds (distance) C4'-P energy: -25.784
bonds (distance) P-C4' energy: -27.592
flat angles C4'-P-C4' energy: -28.240
flat angles P-C4'-P energy: -23.183
tors. eta vs tors. theta energy: -36.870
Dist. restrs. and SS energy: 2.267 (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: 3
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -436.630352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.630352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.778908 (E_RNA)
where:
Base-Base interactions energy: -309.801
where: short stacking energy: -107.753
Base-Backbone interact. energy: 1.625
local terms energy: -131.602404
where:
bonds (distance) C4'-P energy: -31.819
bonds (distance) P-C4' energy: -26.487
flat angles C4'-P-C4' energy: -23.714
flat angles P-C4'-P energy: -16.931
tors. eta vs tors. theta energy: -32.651
Dist. restrs. and SS energy: 3.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -427.825469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.825469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.186034 (E_RNA)
where:
Base-Base interactions energy: -304.572
where: short stacking energy: -112.498
Base-Backbone interact. energy: 0.287
local terms energy: -127.900606
where:
bonds (distance) C4'-P energy: -24.917
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -27.453
flat angles P-C4'-P energy: -17.237
tors. eta vs tors. theta energy: -29.862
Dist. restrs. and SS energy: 4.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -449.962792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.962792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.225614 (E_RNA)
where:
Base-Base interactions energy: -309.859
where: short stacking energy: -115.567
Base-Backbone interact. energy: -1.100
local terms energy: -140.266774
where:
bonds (distance) C4'-P energy: -26.875
bonds (distance) P-C4' energy: -29.831
flat angles C4'-P-C4' energy: -32.370
flat angles P-C4'-P energy: -18.269
tors. eta vs tors. theta energy: -32.922
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -403.653192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.653192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.863555 (E_RNA)
where:
Base-Base interactions energy: -280.976
where: short stacking energy: -107.710
Base-Backbone interact. energy: -0.195
local terms energy: -126.691940
where:
bonds (distance) C4'-P energy: -26.157
bonds (distance) P-C4' energy: -26.196
flat angles C4'-P-C4' energy: -26.181
flat angles P-C4'-P energy: -20.417
tors. eta vs tors. theta energy: -27.740
Dist. restrs. and SS energy: 4.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -376.654596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.654596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.439266 (E_RNA)
where:
Base-Base interactions energy: -273.344
where: short stacking energy: -101.357
Base-Backbone interact. energy: -0.342
local terms energy: -116.206037
where:
bonds (distance) C4'-P energy: -22.509
bonds (distance) P-C4' energy: -23.479
flat angles C4'-P-C4' energy: -29.397
flat angles P-C4'-P energy: -15.072
tors. eta vs tors. theta energy: -25.750
Dist. restrs. and SS energy: 11.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -377.762041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.762041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.378167 (E_RNA)
where:
Base-Base interactions energy: -262.564
where: short stacking energy: -92.055
Base-Backbone interact. energy: 1.672
local terms energy: -125.486264
where:
bonds (distance) C4'-P energy: -30.134
bonds (distance) P-C4' energy: -27.794
flat angles C4'-P-C4' energy: -24.731
flat angles P-C4'-P energy: -16.375
tors. eta vs tors. theta energy: -26.454
Dist. restrs. and SS energy: 8.616 (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: 9
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -343.579541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.579541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.816511 (E_RNA)
where:
Base-Base interactions energy: -247.955
where: short stacking energy: -91.830
Base-Backbone interact. energy: -0.851
local terms energy: -101.893258
where:
bonds (distance) C4'-P energy: -22.293
bonds (distance) P-C4' energy: -24.418
flat angles C4'-P-C4' energy: -14.119
flat angles P-C4'-P energy: -8.906
tors. eta vs tors. theta energy: -32.157
Dist. restrs. and SS energy: 6.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -281.804466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.804466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.166911 (E_RNA)
where:
Base-Base interactions energy: -193.869
where: short stacking energy: -77.469
Base-Backbone interact. energy: -0.894
local terms energy: -108.404276
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -29.079
flat angles C4'-P-C4' energy: -14.480
flat angles P-C4'-P energy: -17.060
tors. eta vs tors. theta energy: -23.798
Dist. restrs. and SS energy: 21.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -485.456766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.456766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.392232 (E_RNA)
where:
Base-Base interactions energy: -346.250
where: short stacking energy: -129.065
Base-Backbone interact. energy: -0.196
local terms energy: -139.946522
where:
bonds (distance) C4'-P energy: -29.380
bonds (distance) P-C4' energy: -29.641
flat angles C4'-P-C4' energy: -31.593
flat angles P-C4'-P energy: -16.474
tors. eta vs tors. theta energy: -32.858
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -479.484587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.484587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.859002 (E_RNA)
where:
Base-Base interactions energy: -346.531
where: short stacking energy: -130.338
Base-Backbone interact. energy: -0.274
local terms energy: -137.054315
where:
bonds (distance) C4'-P energy: -27.631
bonds (distance) P-C4' energy: -25.575
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -16.658
tors. eta vs tors. theta energy: -38.586
Dist. restrs. and SS energy: 4.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -433.603518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.603518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.863715 (E_RNA)
where:
Base-Base interactions energy: -310.964
where: short stacking energy: -104.977
Base-Backbone interact. energy: -0.660
local terms energy: -125.239851
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -27.954
flat angles C4'-P-C4' energy: -19.893
flat angles P-C4'-P energy: -20.747
tors. eta vs tors. theta energy: -29.571
Dist. restrs. and SS energy: 3.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -466.386955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.386955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.539453 (E_RNA)
where:
Base-Base interactions energy: -336.499
where: short stacking energy: -128.328
Base-Backbone interact. energy: -0.549
local terms energy: -130.491158
where:
bonds (distance) C4'-P energy: -25.237
bonds (distance) P-C4' energy: -25.789
flat angles C4'-P-C4' energy: -27.502
flat angles P-C4'-P energy: -21.696
tors. eta vs tors. theta energy: -30.266
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -411.661624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.661624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.300865 (E_RNA)
where:
Base-Base interactions energy: -283.722
where: short stacking energy: -107.486
Base-Backbone interact. energy: -0.240
local terms energy: -137.339131
where:
bonds (distance) C4'-P energy: -26.946
bonds (distance) P-C4' energy: -34.075
flat angles C4'-P-C4' energy: -20.560
flat angles P-C4'-P energy: -26.265
tors. eta vs tors. theta energy: -29.492
Dist. restrs. and SS energy: 9.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -415.694196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.694196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.447908 (E_RNA)
where:
Base-Base interactions energy: -292.126
where: short stacking energy: -104.286
Base-Backbone interact. energy: -0.625
local terms energy: -125.696876
where:
bonds (distance) C4'-P energy: -28.477
bonds (distance) P-C4' energy: -29.720
flat angles C4'-P-C4' energy: -26.602
flat angles P-C4'-P energy: -9.512
tors. eta vs tors. theta energy: -31.386
Dist. restrs. and SS energy: 2.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -390.414587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.414587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.822691 (E_RNA)
where:
Base-Base interactions energy: -287.339
where: short stacking energy: -106.410
Base-Backbone interact. energy: 0.866
local terms energy: -115.349273
where:
bonds (distance) C4'-P energy: -27.915
bonds (distance) P-C4' energy: -26.194
flat angles C4'-P-C4' energy: -25.094
flat angles P-C4'-P energy: -7.468
tors. eta vs tors. theta energy: -28.678
Dist. restrs. and SS energy: 11.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -380.782714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.782714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.474784 (E_RNA)
where:
Base-Base interactions energy: -267.013
where: short stacking energy: -90.364
Base-Backbone interact. energy: -0.263
local terms energy: -118.198587
where:
bonds (distance) C4'-P energy: -21.669
bonds (distance) P-C4' energy: -28.687
flat angles C4'-P-C4' energy: -21.827
flat angles P-C4'-P energy: -19.396
tors. eta vs tors. theta energy: -26.619
Dist. restrs. and SS energy: 4.692 (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: 13
Temperature: 1.300000
Total energy: -363.815489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.815489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.442669 (E_RNA)
where:
Base-Base interactions energy: -263.343
where: short stacking energy: -97.758
Base-Backbone interact. energy: -0.448
local terms energy: -108.651352
where:
bonds (distance) C4'-P energy: -27.300
bonds (distance) P-C4' energy: -18.663
flat angles C4'-P-C4' energy: -24.748
flat angles P-C4'-P energy: -16.804
tors. eta vs tors. theta energy: -21.137
Dist. restrs. and SS energy: 8.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -311.097100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.097100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.239369 (E_RNA)
where:
Base-Base interactions energy: -212.339
where: short stacking energy: -83.633
Base-Backbone interact. energy: -0.103
local terms energy: -114.797803
where:
bonds (distance) C4'-P energy: -24.382
bonds (distance) P-C4' energy: -21.262
flat angles C4'-P-C4' energy: -27.296
flat angles P-C4'-P energy: -14.165
tors. eta vs tors. theta energy: -27.694
Dist. restrs. and SS energy: 16.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -473.055732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.055732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.905568 (E_RNA)
where:
Base-Base interactions energy: -330.300
where: short stacking energy: -123.850
Base-Backbone interact. energy: -0.519
local terms energy: -146.087244
where:
bonds (distance) C4'-P energy: -26.880
bonds (distance) P-C4' energy: -30.509
flat angles C4'-P-C4' energy: -33.406
flat angles P-C4'-P energy: -23.452
tors. eta vs tors. theta energy: -31.840
Dist. restrs. and SS energy: 3.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -475.603780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.603780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.957078 (E_RNA)
where:
Base-Base interactions energy: -342.402
where: short stacking energy: -135.392
Base-Backbone interact. energy: -1.107
local terms energy: -134.447842
where:
bonds (distance) C4'-P energy: -22.952
bonds (distance) P-C4' energy: -28.070
flat angles C4'-P-C4' energy: -30.643
flat angles P-C4'-P energy: -15.622
tors. eta vs tors. theta energy: -37.161
Dist. restrs. and SS energy: 2.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -466.148167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.148167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.746585 (E_RNA)
where:
Base-Base interactions energy: -328.865
where: short stacking energy: -118.989
Base-Backbone interact. energy: 0.102
local terms energy: -137.983633
where:
bonds (distance) C4'-P energy: -27.929
bonds (distance) P-C4' energy: -26.871
flat angles C4'-P-C4' energy: -30.435
flat angles P-C4'-P energy: -18.770
tors. eta vs tors. theta energy: -33.979
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: 4, replica: 3
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -442.302311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.302311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.098156 (E_RNA)
where:
Base-Base interactions energy: -310.736
where: short stacking energy: -122.852
Base-Backbone interact. energy: -0.359
local terms energy: -136.003269
where:
bonds (distance) C4'-P energy: -28.357
bonds (distance) P-C4' energy: -24.949
flat angles C4'-P-C4' energy: -25.536
flat angles P-C4'-P energy: -21.475
tors. eta vs tors. theta energy: -35.686
Dist. restrs. and SS energy: 4.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -437.824676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.824676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.009293 (E_RNA)
where:
Base-Base interactions energy: -308.100
where: short stacking energy: -95.619
Base-Backbone interact. energy: -0.075
local terms energy: -133.340602
where:
bonds (distance) C4'-P energy: -30.325
bonds (distance) P-C4' energy: -28.642
flat angles C4'-P-C4' energy: -24.405
flat angles P-C4'-P energy: -20.383
tors. eta vs tors. theta energy: -29.586
Dist. restrs. and SS energy: 3.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -410.837990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.837990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.360616 (E_RNA)
where:
Base-Base interactions energy: -287.027
where: short stacking energy: -102.550
Base-Backbone interact. energy: -0.040
local terms energy: -127.293245
where:
bonds (distance) C4'-P energy: -27.032
bonds (distance) P-C4' energy: -21.131
flat angles C4'-P-C4' energy: -28.031
flat angles P-C4'-P energy: -23.707
tors. eta vs tors. theta energy: -27.393
Dist. restrs. and SS energy: 3.523 (S_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: 14
Temperature: 1.200000
Total energy: -406.301037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.301037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.993507 (E_RNA)
where:
Base-Base interactions energy: -302.151
where: short stacking energy: -117.390
Base-Backbone interact. energy: -2.672
local terms energy: -118.171131
where:
bonds (distance) C4'-P energy: -19.937
bonds (distance) P-C4' energy: -22.490
flat angles C4'-P-C4' energy: -27.473
flat angles P-C4'-P energy: -19.099
tors. eta vs tors. theta energy: -29.172
Dist. restrs. and SS energy: 16.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -395.323059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.323059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.683829 (E_RNA)
where:
Base-Base interactions energy: -285.460
where: short stacking energy: -103.389
Base-Backbone interact. energy: -0.535
local terms energy: -111.688958
where:
bonds (distance) C4'-P energy: -18.016
bonds (distance) P-C4' energy: -20.891
flat angles C4'-P-C4' energy: -26.542
flat angles P-C4'-P energy: -17.904
tors. eta vs tors. theta energy: -28.336
Dist. restrs. and SS energy: 2.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -397.218422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.218422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.668699 (E_RNA)
where:
Base-Base interactions energy: -279.232
where: short stacking energy: -109.899
Base-Backbone interact. energy: -0.082
local terms energy: -123.354528
where:
bonds (distance) C4'-P energy: -24.968
bonds (distance) P-C4' energy: -24.667
flat angles C4'-P-C4' energy: -24.355
flat angles P-C4'-P energy: -16.160
tors. eta vs tors. theta energy: -33.204
Dist. restrs. and SS energy: 5.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -298.059040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.059040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.633483 (E_RNA)
where:
Base-Base interactions energy: -213.547
where: short stacking energy: -78.497
Base-Backbone interact. energy: -1.068
local terms energy: -103.018303
where:
bonds (distance) C4'-P energy: -24.176
bonds (distance) P-C4' energy: -23.718
flat angles C4'-P-C4' energy: -16.485
flat angles P-C4'-P energy: -17.361
tors. eta vs tors. theta energy: -21.279
Dist. restrs. and SS energy: 19.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -476.937756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.937756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.100392 (E_RNA)
where:
Base-Base interactions energy: -331.789
where: short stacking energy: -125.836
Base-Backbone interact. energy: -1.161
local terms energy: -148.149657
where:
bonds (distance) C4'-P energy: -23.748
bonds (distance) P-C4' energy: -30.869
flat angles C4'-P-C4' energy: -27.440
flat angles P-C4'-P energy: -26.983
tors. eta vs tors. theta energy: -39.111
Dist. restrs. and SS energy: 4.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -476.914760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.914760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.193474 (E_RNA)
where:
Base-Base interactions energy: -335.519
where: short stacking energy: -119.300
Base-Backbone interact. energy: 1.175
local terms energy: -143.849714
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -27.973
flat angles P-C4'-P energy: -23.440
tors. eta vs tors. theta energy: -39.654
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: 3, replica: 4
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -458.818195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.818195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.481581 (E_RNA)
where:
Base-Base interactions energy: -320.880
where: short stacking energy: -120.854
Base-Backbone interact. energy: -0.714
local terms energy: -138.888246
where:
bonds (distance) C4'-P energy: -27.687
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -26.488
flat angles P-C4'-P energy: -22.056
tors. eta vs tors. theta energy: -34.358
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -506.195088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.195088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.576616 (E_RNA)
where:
Base-Base interactions energy: -358.257
where: short stacking energy: -133.321
Base-Backbone interact. energy: -0.399
local terms energy: -147.920709
where:
bonds (distance) C4'-P energy: -21.988
bonds (distance) P-C4' energy: -31.338
flat angles C4'-P-C4' energy: -25.033
flat angles P-C4'-P energy: -22.476
tors. eta vs tors. theta energy: -47.085
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: 7
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -419.327464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.327464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.110563 (E_RNA)
where:
Base-Base interactions energy: -292.687
where: short stacking energy: -96.488
Base-Backbone interact. energy: -0.023
local terms energy: -128.401162
where:
bonds (distance) C4'-P energy: -32.169
bonds (distance) P-C4' energy: -32.656
flat angles C4'-P-C4' energy: -25.458
flat angles P-C4'-P energy: -9.496
tors. eta vs tors. theta energy: -28.622
Dist. restrs. and SS energy: 1.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -418.109443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.109443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.056665 (E_RNA)
where:
Base-Base interactions energy: -308.931
where: short stacking energy: -112.645
Base-Backbone interact. energy: -0.352
local terms energy: -117.774631
where:
bonds (distance) C4'-P energy: -28.698
bonds (distance) P-C4' energy: -14.416
flat angles C4'-P-C4' energy: -22.587
flat angles P-C4'-P energy: -19.677
tors. eta vs tors. theta energy: -32.397
Dist. restrs. and SS energy: 8.947 (S_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: 15
Temperature: 1.200000
Total energy: -426.242972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.242972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.360578 (E_RNA)
where:
Base-Base interactions energy: -304.098
where: short stacking energy: -111.511
Base-Backbone interact. energy: 2.093
local terms energy: -126.355180
where:
bonds (distance) C4'-P energy: -23.519
bonds (distance) P-C4' energy: -23.969
flat angles C4'-P-C4' energy: -27.528
flat angles P-C4'-P energy: -17.479
tors. eta vs tors. theta energy: -33.860
Dist. restrs. and SS energy: 2.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -365.805421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.805421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.052251 (E_RNA)
where:
Base-Base interactions energy: -262.719
where: short stacking energy: -81.665
Base-Backbone interact. energy: 3.000
local terms energy: -110.333475
where:
bonds (distance) C4'-P energy: -23.448
bonds (distance) P-C4' energy: -25.159
flat angles C4'-P-C4' energy: -25.893
flat angles P-C4'-P energy: -12.222
tors. eta vs tors. theta energy: -23.611
Dist. restrs. and SS energy: 4.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -378.100858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.100858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.945300 (E_RNA)
where:
Base-Base interactions energy: -264.724
where: short stacking energy: -91.731
Base-Backbone interact. energy: -0.106
local terms energy: -116.116149
where:
bonds (distance) C4'-P energy: -21.192
bonds (distance) P-C4' energy: -27.782
flat angles C4'-P-C4' energy: -20.561
flat angles P-C4'-P energy: -17.197
tors. eta vs tors. theta energy: -29.385
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: 10, replica: 10
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -273.734274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.734274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.332352 (E_RNA)
where:
Base-Base interactions energy: -213.061
where: short stacking energy: -78.481
Base-Backbone interact. energy: 0.343
local terms energy: -72.614290
where:
bonds (distance) C4'-P energy: -12.552
bonds (distance) P-C4' energy: -27.099
flat angles C4'-P-C4' energy: -12.705
flat angles P-C4'-P energy: -1.968
tors. eta vs tors. theta energy: -18.290
Dist. restrs. and SS energy: 11.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -480.695588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.695588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.664059 (E_RNA)
where:
Base-Base interactions energy: -337.021
where: short stacking energy: -131.399
Base-Backbone interact. energy: 1.713
local terms energy: -146.355659
where:
bonds (distance) C4'-P energy: -23.948
bonds (distance) P-C4' energy: -26.936
flat angles C4'-P-C4' energy: -35.696
flat angles P-C4'-P energy: -23.133
tors. eta vs tors. theta energy: -36.643
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -474.765481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.765481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.176374 (E_RNA)
where:
Base-Base interactions energy: -337.592
where: short stacking energy: -136.136
Base-Backbone interact. energy: -1.394
local terms energy: -140.190155
where:
bonds (distance) C4'-P energy: -25.364
bonds (distance) P-C4' energy: -26.023
flat angles C4'-P-C4' energy: -31.682
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -39.175
Dist. restrs. and SS energy: 4.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -522.354511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.354511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.410703 (E_RNA)
where:
Base-Base interactions energy: -367.212
where: short stacking energy: -139.977
Base-Backbone interact. energy: -0.342
local terms energy: -155.856988
where:
bonds (distance) C4'-P energy: -25.557
bonds (distance) P-C4' energy: -30.646
flat angles C4'-P-C4' energy: -32.314
flat angles P-C4'-P energy: -23.116
tors. eta vs tors. theta energy: -44.224
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -457.935580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.935580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.506479 (E_RNA)
where:
Base-Base interactions energy: -323.894
where: short stacking energy: -119.239
Base-Backbone interact. energy: -0.126
local terms energy: -136.486003
where:
bonds (distance) C4'-P energy: -24.766
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -25.754
flat angles P-C4'-P energy: -24.432
tors. eta vs tors. theta energy: -33.476
Dist. restrs. and SS energy: 2.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -406.579162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.579162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.791369 (E_RNA)
where:
Base-Base interactions energy: -294.608
where: short stacking energy: -110.929
Base-Backbone interact. energy: 0.898
local terms energy: -124.081428
where:
bonds (distance) C4'-P energy: -26.031
bonds (distance) P-C4' energy: -29.397
flat angles C4'-P-C4' energy: -20.958
flat angles P-C4'-P energy: -18.108
tors. eta vs tors. theta energy: -29.587
Dist. restrs. and SS energy: 11.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -430.738235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.738235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.865757 (E_RNA)
where:
Base-Base interactions energy: -326.647
where: short stacking energy: -119.799
Base-Backbone interact. energy: -0.017
local terms energy: -106.202142
where:
bonds (distance) C4'-P energy: -17.732
bonds (distance) P-C4' energy: -23.191
flat angles C4'-P-C4' energy: -26.427
flat angles P-C4'-P energy: -6.469
tors. eta vs tors. theta energy: -32.384
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -423.114719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.114719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.487774 (E_RNA)
where:
Base-Base interactions energy: -294.974
where: short stacking energy: -111.721
Base-Backbone interact. energy: -0.027
local terms energy: -131.485965
where:
bonds (distance) C4'-P energy: -25.015
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -24.661
flat angles P-C4'-P energy: -16.848
tors. eta vs tors. theta energy: -35.345
Dist. restrs. and SS energy: 3.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -380.396451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.396451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.097983 (E_RNA)
where:
Base-Base interactions energy: -273.098
where: short stacking energy: -89.641
Base-Backbone interact. energy: -0.811
local terms energy: -109.188805
where:
bonds (distance) C4'-P energy: -13.948
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -28.359
flat angles P-C4'-P energy: -21.949
tors. eta vs tors. theta energy: -25.649
Dist. restrs. and SS energy: 2.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -397.890835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.890835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.408846 (E_RNA)
where:
Base-Base interactions energy: -293.346
where: short stacking energy: -105.407
Base-Backbone interact. energy: -0.812
local terms energy: -111.250518
where:
bonds (distance) C4'-P energy: -17.921
bonds (distance) P-C4' energy: -25.845
flat angles C4'-P-C4' energy: -23.823
flat angles P-C4'-P energy: -13.464
tors. eta vs tors. theta energy: -30.197
Dist. restrs. and SS energy: 7.518 (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: 10
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -294.232514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.232514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.106991 (E_RNA)
where:
Base-Base interactions energy: -207.087
where: short stacking energy: -80.115
Base-Backbone interact. energy: -1.829
local terms energy: -101.190774
where:
bonds (distance) C4'-P energy: -24.808
bonds (distance) P-C4' energy: -22.857
flat angles C4'-P-C4' energy: -23.301
flat angles P-C4'-P energy: -8.023
tors. eta vs tors. theta energy: -22.202
Dist. restrs. and SS energy: 15.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -494.135744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.135744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.186116 (E_RNA)
where:
Base-Base interactions energy: -346.000
where: short stacking energy: -132.345
Base-Backbone interact. energy: -0.665
local terms energy: -149.520418
where:
bonds (distance) C4'-P energy: -24.775
bonds (distance) P-C4' energy: -32.145
flat angles C4'-P-C4' energy: -33.489
flat angles P-C4'-P energy: -22.146
tors. eta vs tors. theta energy: -36.965
Dist. restrs. and SS energy: 2.050 (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: 3
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -521.470539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.470539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.344112 (E_RNA)
where:
Base-Base interactions energy: -374.025
where: short stacking energy: -147.676
Base-Backbone interact. energy: -0.029
local terms energy: -148.290323
where:
bonds (distance) C4'-P energy: -23.358
bonds (distance) P-C4' energy: -22.502
flat angles C4'-P-C4' energy: -34.397
flat angles P-C4'-P energy: -21.580
tors. eta vs tors. theta energy: -46.453
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -449.052859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.052859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.743885 (E_RNA)
where:
Base-Base interactions energy: -321.141
where: short stacking energy: -113.289
Base-Backbone interact. energy: -0.730
local terms energy: -129.872753
where:
bonds (distance) C4'-P energy: -25.432
bonds (distance) P-C4' energy: -22.645
flat angles C4'-P-C4' energy: -29.452
flat angles P-C4'-P energy: -18.120
tors. eta vs tors. theta energy: -34.224
Dist. restrs. and SS energy: 2.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -464.137694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.137694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.082646 (E_RNA)
where:
Base-Base interactions energy: -338.136
where: short stacking energy: -121.766
Base-Backbone interact. energy: 0.951
local terms energy: -129.897281
where:
bonds (distance) C4'-P energy: -26.304
bonds (distance) P-C4' energy: -29.940
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -14.749
tors. eta vs tors. theta energy: -30.805
Dist. restrs. and SS energy: 2.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -442.455154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.455154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.613010 (E_RNA)
where:
Base-Base interactions energy: -320.942
where: short stacking energy: -123.811
Base-Backbone interact. energy: -0.168
local terms energy: -127.722506
where:
bonds (distance) C4'-P energy: -24.270
bonds (distance) P-C4' energy: -22.703
flat angles C4'-P-C4' energy: -27.545
flat angles P-C4'-P energy: -20.152
tors. eta vs tors. theta energy: -33.052
Dist. restrs. and SS energy: 4.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -448.232188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.232188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.118486 (E_RNA)
where:
Base-Base interactions energy: -322.754
where: short stacking energy: -117.665
Base-Backbone interact. energy: -0.907
local terms energy: -128.457625
where:
bonds (distance) C4'-P energy: -19.603
bonds (distance) P-C4' energy: -25.619
flat angles C4'-P-C4' energy: -26.659
flat angles P-C4'-P energy: -20.943
tors. eta vs tors. theta energy: -35.634
Dist. restrs. and SS energy: 3.886 (S_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: 17
Temperature: 1.200000
Total energy: -403.538014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.538014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.899960 (E_RNA)
where:
Base-Base interactions energy: -290.290
where: short stacking energy: -101.035
Base-Backbone interact. energy: 1.000
local terms energy: -119.610135
where:
bonds (distance) C4'-P energy: -24.496
bonds (distance) P-C4' energy: -27.931
flat angles C4'-P-C4' energy: -21.649
flat angles P-C4'-P energy: -18.907
tors. eta vs tors. theta energy: -26.626
Dist. restrs. and SS energy: 5.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -399.293050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.293050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.688572 (E_RNA)
where:
Base-Base interactions energy: -283.872
where: short stacking energy: -102.126
Base-Backbone interact. energy: 1.302
local terms energy: -122.118167
where:
bonds (distance) C4'-P energy: -23.041
bonds (distance) P-C4' energy: -27.994
flat angles C4'-P-C4' energy: -26.988
flat angles P-C4'-P energy: -17.814
tors. eta vs tors. theta energy: -26.280
Dist. restrs. and SS energy: 5.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -350.366803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.366803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.721209 (E_RNA)
where:
Base-Base interactions energy: -248.485
where: short stacking energy: -89.748
Base-Backbone interact. energy: 1.385
local terms energy: -108.620935
where:
bonds (distance) C4'-P energy: -18.579
bonds (distance) P-C4' energy: -24.184
flat angles C4'-P-C4' energy: -26.094
flat angles P-C4'-P energy: -14.438
tors. eta vs tors. theta energy: -25.326
Dist. restrs. and SS energy: 5.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -298.184297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.184297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.238475 (E_RNA)
where:
Base-Base interactions energy: -204.300
where: short stacking energy: -65.283
Base-Backbone interact. energy: 0.162
local terms energy: -105.100833
where:
bonds (distance) C4'-P energy: -24.273
bonds (distance) P-C4' energy: -25.013
flat angles C4'-P-C4' energy: -27.306
flat angles P-C4'-P energy: -13.273
tors. eta vs tors. theta energy: -15.235
Dist. restrs. and SS energy: 11.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -525.080776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.080776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.250336 (E_RNA)
where:
Base-Base interactions energy: -371.958
where: short stacking energy: -140.933
Base-Backbone interact. energy: -0.239
local terms energy: -153.053460
where:
bonds (distance) C4'-P energy: -23.570
bonds (distance) P-C4' energy: -30.400
flat angles C4'-P-C4' energy: -27.988
flat angles P-C4'-P energy: -26.513
tors. eta vs tors. theta energy: -44.582
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: 8
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -486.229728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.229728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.285569 (E_RNA)
where:
Base-Base interactions energy: -341.972
where: short stacking energy: -134.282
Base-Backbone interact. energy: 0.946
local terms energy: -147.259079
where:
bonds (distance) C4'-P energy: -28.280
bonds (distance) P-C4' energy: -30.552
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -20.601
tors. eta vs tors. theta energy: -36.921
Dist. restrs. and SS energy: 2.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -489.504315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.504315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.090280 (E_RNA)
where:
Base-Base interactions energy: -351.386
where: short stacking energy: -126.485
Base-Backbone interact. energy: 1.091
local terms energy: -139.795951
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -28.782
flat angles C4'-P-C4' energy: -29.674
flat angles P-C4'-P energy: -18.223
tors. eta vs tors. theta energy: -36.675
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: 4, replica: 6
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -450.989935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.989935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.317490 (E_RNA)
where:
Base-Base interactions energy: -317.873
where: short stacking energy: -118.164
Base-Backbone interact. energy: -0.340
local terms energy: -135.103908
where:
bonds (distance) C4'-P energy: -30.731
bonds (distance) P-C4' energy: -28.291
flat angles C4'-P-C4' energy: -18.401
flat angles P-C4'-P energy: -21.174
tors. eta vs tors. theta energy: -36.507
Dist. restrs. and SS energy: 2.328 (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: 5
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -455.238584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.238584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.394759 (E_RNA)
where:
Base-Base interactions energy: -328.765
where: short stacking energy: -130.023
Base-Backbone interact. energy: 0.515
local terms energy: -129.144915
where:
bonds (distance) C4'-P energy: -26.899
bonds (distance) P-C4' energy: -24.489
flat angles C4'-P-C4' energy: -28.233
flat angles P-C4'-P energy: -13.518
tors. eta vs tors. theta energy: -36.006
Dist. restrs. and SS energy: 2.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -459.952520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.952520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.371846 (E_RNA)
where:
Base-Base interactions energy: -329.860
where: short stacking energy: -124.356
Base-Backbone interact. energy: -0.557
local terms energy: -135.098940
where:
bonds (distance) C4'-P energy: -26.033
bonds (distance) P-C4' energy: -26.496
flat angles C4'-P-C4' energy: -30.201
flat angles P-C4'-P energy: -18.588
tors. eta vs tors. theta energy: -33.781
Dist. restrs. and SS energy: 5.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -394.865189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.865189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.942983 (E_RNA)
where:
Base-Base interactions energy: -279.825
where: short stacking energy: -91.124
Base-Backbone interact. energy: 0.595
local terms energy: -117.712633
where:
bonds (distance) C4'-P energy: -16.924
bonds (distance) P-C4' energy: -28.582
flat angles C4'-P-C4' energy: -28.599
flat angles P-C4'-P energy: -17.483
tors. eta vs tors. theta energy: -26.126
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -414.610217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.610217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.464737 (E_RNA)
where:
Base-Base interactions energy: -295.945
where: short stacking energy: -117.522
Base-Backbone interact. energy: -0.122
local terms energy: -121.397034
where:
bonds (distance) C4'-P energy: -24.841
bonds (distance) P-C4' energy: -33.170
flat angles C4'-P-C4' energy: -15.488
flat angles P-C4'-P energy: -16.935
tors. eta vs tors. theta energy: -30.963
Dist. restrs. and SS energy: 2.855 (S_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: 18
Temperature: 1.300000
Total energy: -378.974290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.974290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.393325 (E_RNA)
where:
Base-Base interactions energy: -275.298
where: short stacking energy: -97.042
Base-Backbone interact. energy: -0.929
local terms energy: -106.166089
where:
bonds (distance) C4'-P energy: -28.335
bonds (distance) P-C4' energy: -11.298
flat angles C4'-P-C4' energy: -22.079
flat angles P-C4'-P energy: -11.027
tors. eta vs tors. theta energy: -33.428
Dist. restrs. and SS energy: 3.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -342.456244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.456244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.111074 (E_RNA)
where:
Base-Base interactions energy: -237.718
where: short stacking energy: -98.975
Base-Backbone interact. energy: -0.590
local terms energy: -116.802931
where:
bonds (distance) C4'-P energy: -24.756
bonds (distance) P-C4' energy: -22.268
flat angles C4'-P-C4' energy: -23.677
flat angles P-C4'-P energy: -19.094
tors. eta vs tors. theta energy: -27.007
Dist. restrs. and SS energy: 12.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -537.195781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.195781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.297972 (E_RNA)
where:
Base-Base interactions energy: -381.525
where: short stacking energy: -149.292
Base-Backbone interact. energy: -0.509
local terms energy: -155.263387
where:
bonds (distance) C4'-P energy: -28.147
bonds (distance) P-C4' energy: -30.470
flat angles C4'-P-C4' energy: -31.469
flat angles P-C4'-P energy: -21.572
tors. eta vs tors. theta energy: -43.607
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: 2, replica: 4
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -498.385675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.385675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.857051 (E_RNA)
where:
Base-Base interactions energy: -358.287
where: short stacking energy: -132.507
Base-Backbone interact. energy: -0.958
local terms energy: -139.611574
where:
bonds (distance) C4'-P energy: -21.896
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -31.139
flat angles P-C4'-P energy: -20.562
tors. eta vs tors. theta energy: -38.459
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: 8
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -468.119339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.119339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.352669 (E_RNA)
where:
Base-Base interactions energy: -324.506
where: short stacking energy: -120.508
Base-Backbone interact. energy: 1.121
local terms energy: -145.967957
where:
bonds (distance) C4'-P energy: -28.574
bonds (distance) P-C4' energy: -29.843
flat angles C4'-P-C4' energy: -32.180
flat angles P-C4'-P energy: -19.948
tors. eta vs tors. theta energy: -35.423
Dist. restrs. and SS energy: 1.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -485.381171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.381171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.051061 (E_RNA)
where:
Base-Base interactions energy: -348.188
where: short stacking energy: -124.318
Base-Backbone interact. energy: 0.718
local terms energy: -138.580863
where:
bonds (distance) C4'-P energy: -26.379
bonds (distance) P-C4' energy: -26.975
flat angles C4'-P-C4' energy: -28.471
flat angles P-C4'-P energy: -22.696
tors. eta vs tors. theta energy: -34.061
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: 5, replica: 6
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -447.316940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.316940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.224614 (E_RNA)
where:
Base-Base interactions energy: -321.683
where: short stacking energy: -117.269
Base-Backbone interact. energy: 0.430
local terms energy: -129.209973
where:
bonds (distance) C4'-P energy: -26.812
bonds (distance) P-C4' energy: -27.000
flat angles C4'-P-C4' energy: -25.164
flat angles P-C4'-P energy: -18.755
tors. eta vs tors. theta energy: -31.479
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -493.204779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.204779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.787818 (E_RNA)
where:
Base-Base interactions energy: -360.309
where: short stacking energy: -133.890
Base-Backbone interact. energy: -1.434
local terms energy: -132.044185
where:
bonds (distance) C4'-P energy: -16.816
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -24.232
flat angles P-C4'-P energy: -22.194
tors. eta vs tors. theta energy: -40.664
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -388.419151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.419151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.400693 (E_RNA)
where:
Base-Base interactions energy: -289.719
where: short stacking energy: -102.312
Base-Backbone interact. energy: -0.357
local terms energy: -103.324239
where:
bonds (distance) C4'-P energy: -14.255
bonds (distance) P-C4' energy: -20.669
flat angles C4'-P-C4' energy: -26.997
flat angles P-C4'-P energy: -15.972
tors. eta vs tors. theta energy: -25.431
Dist. restrs. and SS energy: 4.982 (S_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: 19
Temperature: 1.250000
Total energy: -377.118119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.118119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.395051 (E_RNA)
where:
Base-Base interactions energy: -274.783
where: short stacking energy: -104.082
Base-Backbone interact. energy: -0.311
local terms energy: -110.301635
where:
bonds (distance) C4'-P energy: -20.675
bonds (distance) P-C4' energy: -28.939
flat angles C4'-P-C4' energy: -15.392
flat angles P-C4'-P energy: -14.721
tors. eta vs tors. theta energy: -30.574
Dist. restrs. and SS energy: 8.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -387.230661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.230661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.515748 (E_RNA)
where:
Base-Base interactions energy: -281.665
where: short stacking energy: -105.986
Base-Backbone interact. energy: -0.120
local terms energy: -108.730578
where:
bonds (distance) C4'-P energy: -21.833
bonds (distance) P-C4' energy: -16.825
flat angles C4'-P-C4' energy: -21.714
flat angles P-C4'-P energy: -13.721
tors. eta vs tors. theta energy: -34.638
Dist. restrs. and SS energy: 3.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -317.323306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.323306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.688365 (E_RNA)
where:
Base-Base interactions energy: -219.829
where: short stacking energy: -86.182
Base-Backbone interact. energy: -0.244
local terms energy: -106.615651
where:
bonds (distance) C4'-P energy: -14.253
bonds (distance) P-C4' energy: -30.100
flat angles C4'-P-C4' energy: -26.089
flat angles P-C4'-P energy: -14.483
tors. eta vs tors. theta energy: -21.690
Dist. restrs. and SS energy: 9.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -541.209398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.209398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.404088 (E_RNA)
where:
Base-Base interactions energy: -376.173
where: short stacking energy: -140.176
Base-Backbone interact. energy: -0.424
local terms energy: -164.807588
where:
bonds (distance) C4'-P energy: -29.477
bonds (distance) P-C4' energy: -32.895
flat angles C4'-P-C4' energy: -28.975
flat angles P-C4'-P energy: -26.005
tors. eta vs tors. theta energy: -47.455
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: 4
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -502.047883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.047883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.575636 (E_RNA)
where:
Base-Base interactions energy: -363.839
where: short stacking energy: -133.156
Base-Backbone interact. energy: -0.767
local terms energy: -137.969072
where:
bonds (distance) C4'-P energy: -19.309
bonds (distance) P-C4' energy: -25.881
flat angles C4'-P-C4' energy: -31.170
flat angles P-C4'-P energy: -22.736
tors. eta vs tors. theta energy: -38.873
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: 3, replica: 8
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -470.990874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.990874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.608070 (E_RNA)
where:
Base-Base interactions energy: -334.272
where: short stacking energy: -123.449
Base-Backbone interact. energy: -0.180
local terms energy: -138.155666
where:
bonds (distance) C4'-P energy: -27.719
bonds (distance) P-C4' energy: -26.150
flat angles C4'-P-C4' energy: -29.503
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -32.081
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -478.717751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.717751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.215985 (E_RNA)
where:
Base-Base interactions energy: -353.457
where: short stacking energy: -121.866
Base-Backbone interact. energy: 3.274
local terms energy: -129.032344
where:
bonds (distance) C4'-P energy: -16.180
bonds (distance) P-C4' energy: -25.436
flat angles C4'-P-C4' energy: -31.398
flat angles P-C4'-P energy: -16.777
tors. eta vs tors. theta energy: -39.241
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: 1
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -485.183038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.183038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.944793 (E_RNA)
where:
Base-Base interactions energy: -346.862
where: short stacking energy: -130.515
Base-Backbone interact. energy: -0.420
local terms energy: -138.662692
where:
bonds (distance) C4'-P energy: -31.307
bonds (distance) P-C4' energy: -26.687
flat angles C4'-P-C4' energy: -22.524
flat angles P-C4'-P energy: -17.028
tors. eta vs tors. theta energy: -41.117
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: 6, replica: 6
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -433.637545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.637545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.438056 (E_RNA)
where:
Base-Base interactions energy: -308.635
where: short stacking energy: -108.025
Base-Backbone interact. energy: -0.566
local terms energy: -130.236799
where:
bonds (distance) C4'-P energy: -31.337
bonds (distance) P-C4' energy: -26.510
flat angles C4'-P-C4' energy: -24.926
flat angles P-C4'-P energy: -15.945
tors. eta vs tors. theta energy: -31.519
Dist. restrs. and SS energy: 5.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -400.781513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.781513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.235869 (E_RNA)
where:
Base-Base interactions energy: -268.127
where: short stacking energy: -100.314
Base-Backbone interact. energy: -0.545
local terms energy: -138.563692
where:
bonds (distance) C4'-P energy: -25.830
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -29.557
flat angles P-C4'-P energy: -21.937
tors. eta vs tors. theta energy: -32.404
Dist. restrs. and SS energy: 6.454 (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: 20
Temperature: 1.250000
Total energy: -338.570351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.570351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.715227 (E_RNA)
where:
Base-Base interactions energy: -238.449
where: short stacking energy: -94.230
Base-Backbone interact. energy: -0.901
local terms energy: -113.365278
where:
bonds (distance) C4'-P energy: -17.752
bonds (distance) P-C4' energy: -29.663
flat angles C4'-P-C4' energy: -28.933
flat angles P-C4'-P energy: -10.457
tors. eta vs tors. theta energy: -26.560
Dist. restrs. and SS energy: 14.145 (S_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: 20
Temperature: 1.300000
Total energy: -392.791043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.791043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.509568 (E_RNA)
where:
Base-Base interactions energy: -277.713
where: short stacking energy: -107.529
Base-Backbone interact. energy: 0.769
local terms energy: -120.566085
where:
bonds (distance) C4'-P energy: -22.237
bonds (distance) P-C4' energy: -26.793
flat angles C4'-P-C4' energy: -26.511
flat angles P-C4'-P energy: -16.280
tors. eta vs tors. theta energy: -28.746
Dist. restrs. and SS energy: 4.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -345.013803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.013803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.559834 (E_RNA)
where:
Base-Base interactions energy: -254.355
where: short stacking energy: -95.694
Base-Backbone interact. energy: -0.103
local terms energy: -105.101404
where:
bonds (distance) C4'-P energy: -16.154
bonds (distance) P-C4' energy: -31.091
flat angles C4'-P-C4' energy: -19.214
flat angles P-C4'-P energy: -16.935
tors. eta vs tors. theta energy: -21.707
Dist. restrs. and SS energy: 14.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -534.800718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.800718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.997454 (E_RNA)
where:
Base-Base interactions energy: -375.487
where: short stacking energy: -143.949
Base-Backbone interact. energy: -0.511
local terms energy: -158.999124
where:
bonds (distance) C4'-P energy: -28.558
bonds (distance) P-C4' energy: -30.601
flat angles C4'-P-C4' energy: -31.896
flat angles P-C4'-P energy: -21.431
tors. eta vs tors. theta energy: -46.513
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: 4
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -528.947638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.947638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.269779 (E_RNA)
where:
Base-Base interactions energy: -374.150
where: short stacking energy: -137.129
Base-Backbone interact. energy: -0.426
local terms energy: -155.694017
where:
bonds (distance) C4'-P energy: -29.024
bonds (distance) P-C4' energy: -32.572
flat angles C4'-P-C4' energy: -31.086
flat angles P-C4'-P energy: -23.212
tors. eta vs tors. theta energy: -39.800
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -481.930171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.930171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.987394 (E_RNA)
where:
Base-Base interactions energy: -334.792
where: short stacking energy: -116.869
Base-Backbone interact. energy: 0.637
local terms energy: -147.832573
where:
bonds (distance) C4'-P energy: -33.259
bonds (distance) P-C4' energy: -29.417
flat angles C4'-P-C4' energy: -28.312
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -37.725
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -480.510252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.510252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.637402 (E_RNA)
where:
Base-Base interactions energy: -342.785
where: short stacking energy: -124.920
Base-Backbone interact. energy: 2.526
local terms energy: -141.377967
where:
bonds (distance) C4'-P energy: -22.449
bonds (distance) P-C4' energy: -27.391
flat angles C4'-P-C4' energy: -34.106
flat angles P-C4'-P energy: -21.990
tors. eta vs tors. theta energy: -35.442
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -487.521957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.521957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.104258 (E_RNA)
where:
Base-Base interactions energy: -343.445
where: short stacking energy: -129.438
Base-Backbone interact. energy: -0.482
local terms energy: -144.177392
where:
bonds (distance) C4'-P energy: -20.787
bonds (distance) P-C4' energy: -30.224
flat angles C4'-P-C4' energy: -27.925
flat angles P-C4'-P energy: -25.937
tors. eta vs tors. theta energy: -39.305
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -418.310608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.310608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.240580 (E_RNA)
where:
Base-Base interactions energy: -291.519
where: short stacking energy: -112.374
Base-Backbone interact. energy: -0.558
local terms energy: -134.163781
where:
bonds (distance) C4'-P energy: -25.861
bonds (distance) P-C4' energy: -29.408
flat angles C4'-P-C4' energy: -25.643
flat angles P-C4'-P energy: -23.229
tors. eta vs tors. theta energy: -30.023
Dist. restrs. and SS energy: 7.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -443.816993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.816993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.212522 (E_RNA)
where:
Base-Base interactions energy: -321.152
where: short stacking energy: -119.871
Base-Backbone interact. energy: -0.307
local terms energy: -126.752921
where:
bonds (distance) C4'-P energy: -30.314
bonds (distance) P-C4' energy: -16.754
flat angles C4'-P-C4' energy: -24.617
flat angles P-C4'-P energy: -17.991
tors. eta vs tors. theta energy: -37.077
Dist. restrs. and SS energy: 4.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -391.251148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.251148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.153949 (E_RNA)
where:
Base-Base interactions energy: -296.497
where: short stacking energy: -120.204
Base-Backbone interact. energy: -0.714
local terms energy: -100.943184
where:
bonds (distance) C4'-P energy: -12.535
bonds (distance) P-C4' energy: -22.824
flat angles C4'-P-C4' energy: -22.192
flat angles P-C4'-P energy: -12.922
tors. eta vs tors. theta energy: -30.470
Dist. restrs. and SS energy: 6.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -335.094426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.094426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.430416 (E_RNA)
where:
Base-Base interactions energy: -247.722
where: short stacking energy: -83.426
Base-Backbone interact. energy: -0.731
local terms energy: -97.976981
where:
bonds (distance) C4'-P energy: -21.595
bonds (distance) P-C4' energy: -24.799
flat angles C4'-P-C4' energy: -21.505
flat angles P-C4'-P energy: -6.816
tors. eta vs tors. theta energy: -23.261
Dist. restrs. and SS energy: 11.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -374.923696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.923696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.149257 (E_RNA)
where:
Base-Base interactions energy: -270.079
where: short stacking energy: -97.818
Base-Backbone interact. energy: -0.200
local terms energy: -110.870320
where:
bonds (distance) C4'-P energy: -19.699
bonds (distance) P-C4' energy: -26.234
flat angles C4'-P-C4' energy: -25.439
flat angles P-C4'-P energy: -16.789
tors. eta vs tors. theta energy: -22.709
Dist. restrs. and SS energy: 6.226 (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: 4
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -519.342309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.342309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.663151 (E_RNA)
where:
Base-Base interactions energy: -369.119
where: short stacking energy: -134.831
Base-Backbone interact. energy: 0.152
local terms energy: -150.695870
where:
bonds (distance) C4'-P energy: -28.557
bonds (distance) P-C4' energy: -32.321
flat angles C4'-P-C4' energy: -26.892
flat angles P-C4'-P energy: -28.903
tors. eta vs tors. theta energy: -34.022
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -519.158622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.158622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.929863 (E_RNA)
where:
Base-Base interactions energy: -376.525
where: short stacking energy: -143.232
Base-Backbone interact. energy: -0.443
local terms energy: -142.962352
where:
bonds (distance) C4'-P energy: -24.642
bonds (distance) P-C4' energy: -25.581
flat angles C4'-P-C4' energy: -25.789
flat angles P-C4'-P energy: -22.935
tors. eta vs tors. theta energy: -44.017
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -497.345525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.345525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.620838 (E_RNA)
where:
Base-Base interactions energy: -354.389
where: short stacking energy: -133.209
Base-Backbone interact. energy: 5.790
local terms energy: -149.022639
where:
bonds (distance) C4'-P energy: -24.914
bonds (distance) P-C4' energy: -26.103
flat angles C4'-P-C4' energy: -31.337
flat angles P-C4'-P energy: -27.186
tors. eta vs tors. theta energy: -39.483
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: 8
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -470.107528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.107528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.630659 (E_RNA)
where:
Base-Base interactions energy: -331.103
where: short stacking energy: -122.025
Base-Backbone interact. energy: 0.141
local terms energy: -139.669236
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -24.720
flat angles C4'-P-C4' energy: -31.213
flat angles P-C4'-P energy: -21.456
tors. eta vs tors. theta energy: -35.256
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: 5, replica: 1
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -493.111581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.111581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.548867 (E_RNA)
where:
Base-Base interactions energy: -357.851
where: short stacking energy: -138.206
Base-Backbone interact. energy: -0.382
local terms energy: -135.316404
where:
bonds (distance) C4'-P energy: -20.601
bonds (distance) P-C4' energy: -27.585
flat angles C4'-P-C4' energy: -27.513
flat angles P-C4'-P energy: -19.418
tors. eta vs tors. theta energy: -40.199
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: 2
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -417.526666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.526666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.996538 (E_RNA)
where:
Base-Base interactions energy: -285.337
where: short stacking energy: -111.459
Base-Backbone interact. energy: -0.587
local terms energy: -139.072150
where:
bonds (distance) C4'-P energy: -24.837
bonds (distance) P-C4' energy: -30.196
flat angles C4'-P-C4' energy: -28.478
flat angles P-C4'-P energy: -22.868
tors. eta vs tors. theta energy: -32.693
Dist. restrs. and SS energy: 7.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -433.562545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.562545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.221064 (E_RNA)
where:
Base-Base interactions energy: -304.089
where: short stacking energy: -110.767
Base-Backbone interact. energy: -0.467
local terms energy: -132.664913
where:
bonds (distance) C4'-P energy: -27.579
bonds (distance) P-C4' energy: -29.644
flat angles C4'-P-C4' energy: -21.377
flat angles P-C4'-P energy: -20.136
tors. eta vs tors. theta energy: -33.929
Dist. restrs. and SS energy: 3.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -392.485821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.485821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.076095 (E_RNA)
where:
Base-Base interactions energy: -284.320
where: short stacking energy: -107.450
Base-Backbone interact. energy: 1.837
local terms energy: -116.593574
where:
bonds (distance) C4'-P energy: -26.356
bonds (distance) P-C4' energy: -25.880
flat angles C4'-P-C4' energy: -26.662
flat angles P-C4'-P energy: -12.702
tors. eta vs tors. theta energy: -24.993
Dist. restrs. and SS energy: 6.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -406.945848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.945848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.525271 (E_RNA)
where:
Base-Base interactions energy: -298.975
where: short stacking energy: -108.238
Base-Backbone interact. energy: -0.117
local terms energy: -110.433173
where:
bonds (distance) C4'-P energy: -8.725
bonds (distance) P-C4' energy: -21.321
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -20.650
tors. eta vs tors. theta energy: -30.289
Dist. restrs. and SS energy: 2.579 (S_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: 22
Temperature: 1.350000
Total energy: -325.968349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.968349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.342702 (E_RNA)
where:
Base-Base interactions energy: -232.547
where: short stacking energy: -89.721
Base-Backbone interact. energy: -1.559
local terms energy: -103.236013
where:
bonds (distance) C4'-P energy: -24.191
bonds (distance) P-C4' energy: -21.058
flat angles C4'-P-C4' energy: -19.895
flat angles P-C4'-P energy: -15.257
tors. eta vs tors. theta energy: -22.836
Dist. restrs. and SS energy: 11.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -516.969641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.969641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.363779 (E_RNA)
where:
Base-Base interactions energy: -375.414
where: short stacking energy: -137.888
Base-Backbone interact. energy: -0.079
local terms energy: -141.870703
where:
bonds (distance) C4'-P energy: -24.699
bonds (distance) P-C4' energy: -30.985
flat angles C4'-P-C4' energy: -27.643
flat angles P-C4'-P energy: -22.066
tors. eta vs tors. theta energy: -36.478
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: 2, replica: 3
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -527.531882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.531882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.347614 (E_RNA)
where:
Base-Base interactions energy: -377.584
where: short stacking energy: -141.047
Base-Backbone interact. energy: -0.312
local terms energy: -150.452263
where:
bonds (distance) C4'-P energy: -22.540
bonds (distance) P-C4' energy: -31.266
flat angles C4'-P-C4' energy: -26.874
flat angles P-C4'-P energy: -24.979
tors. eta vs tors. theta energy: -44.792
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: 3, replica: 5
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -511.054521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.054521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.570262 (E_RNA)
where:
Base-Base interactions energy: -354.585
where: short stacking energy: -129.480
Base-Backbone interact. energy: -0.685
local terms energy: -156.301096
where:
bonds (distance) C4'-P energy: -31.275
bonds (distance) P-C4' energy: -30.908
flat angles C4'-P-C4' energy: -28.406
flat angles P-C4'-P energy: -25.150
tors. eta vs tors. theta energy: -40.563
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: 4, replica: 1
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -504.524688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.524688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.967178 (E_RNA)
where:
Base-Base interactions energy: -353.393
where: short stacking energy: -133.739
Base-Backbone interact. energy: -0.308
local terms energy: -151.926903
where:
bonds (distance) C4'-P energy: -30.143
bonds (distance) P-C4' energy: -30.392
flat angles C4'-P-C4' energy: -29.646
flat angles P-C4'-P energy: -16.728
tors. eta vs tors. theta energy: -45.018
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -473.264161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.264161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.821445 (E_RNA)
where:
Base-Base interactions energy: -338.485
where: short stacking energy: -126.847
Base-Backbone interact. energy: 2.410
local terms energy: -138.745807
where:
bonds (distance) C4'-P energy: -30.273
bonds (distance) P-C4' energy: -24.027
flat angles C4'-P-C4' energy: -30.284
flat angles P-C4'-P energy: -21.240
tors. eta vs tors. theta energy: -32.921
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -418.920258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.920258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.640109 (E_RNA)
where:
Base-Base interactions energy: -296.031
where: short stacking energy: -104.321
Base-Backbone interact. energy: -1.681
local terms energy: -125.929054
where:
bonds (distance) C4'-P energy: -28.658
bonds (distance) P-C4' energy: -24.266
flat angles C4'-P-C4' energy: -23.440
flat angles P-C4'-P energy: -20.409
tors. eta vs tors. theta energy: -29.157
Dist. restrs. and SS energy: 4.720 (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: 6
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -443.277711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.277711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.766301 (E_RNA)
where:
Base-Base interactions energy: -320.241
where: short stacking energy: -119.061
Base-Backbone interact. energy: -0.806
local terms energy: -127.719094
where:
bonds (distance) C4'-P energy: -17.355
bonds (distance) P-C4' energy: -26.155
flat angles C4'-P-C4' energy: -22.491
flat angles P-C4'-P energy: -20.501
tors. eta vs tors. theta energy: -41.217
Dist. restrs. and SS energy: 5.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -411.098332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.098332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.001419 (E_RNA)
where:
Base-Base interactions energy: -298.723
where: short stacking energy: -98.908
Base-Backbone interact. energy: -0.142
local terms energy: -116.136233
where:
bonds (distance) C4'-P energy: -25.587
bonds (distance) P-C4' energy: -26.873
flat angles C4'-P-C4' energy: -23.619
flat angles P-C4'-P energy: -12.596
tors. eta vs tors. theta energy: -27.461
Dist. restrs. and SS energy: 3.903 (S_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: 23
Temperature: 1.300000
Total energy: -398.476567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.476567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.057192 (E_RNA)
where:
Base-Base interactions energy: -281.272
where: short stacking energy: -103.310
Base-Backbone interact. energy: 2.406
local terms energy: -125.190626
where:
bonds (distance) C4'-P energy: -19.247
bonds (distance) P-C4' energy: -35.467
flat angles C4'-P-C4' energy: -23.158
flat angles P-C4'-P energy: -20.031
tors. eta vs tors. theta energy: -27.289
Dist. restrs. and SS energy: 5.581 (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: 9
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -322.235659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.235659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.852275 (E_RNA)
where:
Base-Base interactions energy: -231.323
where: short stacking energy: -84.625
Base-Backbone interact. energy: -0.388
local terms energy: -96.140838
where:
bonds (distance) C4'-P energy: -21.843
bonds (distance) P-C4' energy: -25.106
flat angles C4'-P-C4' energy: -19.160
flat angles P-C4'-P energy: -4.282
tors. eta vs tors. theta energy: -25.749
Dist. restrs. and SS energy: 5.617 (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: 3
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -533.097900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.097900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.612375 (E_RNA)
where:
Base-Base interactions energy: -378.632
where: short stacking energy: -149.672
Base-Backbone interact. energy: -0.231
local terms energy: -154.748714
where:
bonds (distance) C4'-P energy: -30.017
bonds (distance) P-C4' energy: -28.134
flat angles C4'-P-C4' energy: -30.486
flat angles P-C4'-P energy: -22.267
tors. eta vs tors. theta energy: -43.846
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: 2, replica: 4
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -505.422421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.422421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.816879 (E_RNA)
where:
Base-Base interactions energy: -368.891
where: short stacking energy: -137.320
Base-Backbone interact. energy: 4.474
local terms energy: -141.399571
where:
bonds (distance) C4'-P energy: -28.622
bonds (distance) P-C4' energy: -23.649
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -19.739
tors. eta vs tors. theta energy: -39.332
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: 1
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -502.036338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.036338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.165368 (E_RNA)
where:
Base-Base interactions energy: -363.086
where: short stacking energy: -134.019
Base-Backbone interact. energy: -0.719
local terms energy: -138.359591
where:
bonds (distance) C4'-P energy: -21.333
bonds (distance) P-C4' energy: -30.190
flat angles C4'-P-C4' energy: -24.045
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -42.285
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -497.283685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.283685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.803212 (E_RNA)
where:
Base-Base interactions energy: -347.872
where: short stacking energy: -130.836
Base-Backbone interact. energy: -0.324
local terms energy: -149.607768
where:
bonds (distance) C4'-P energy: -28.197
bonds (distance) P-C4' energy: -28.342
flat angles C4'-P-C4' energy: -30.348
flat angles P-C4'-P energy: -21.124
tors. eta vs tors. theta energy: -41.597
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -418.247958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.247958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.199122 (E_RNA)
where:
Base-Base interactions energy: -296.406
where: short stacking energy: -110.221
Base-Backbone interact. energy: 0.636
local terms energy: -130.536937
where:
bonds (distance) C4'-P energy: -27.447
bonds (distance) P-C4' energy: -29.198
flat angles C4'-P-C4' energy: -25.491
flat angles P-C4'-P energy: -19.031
tors. eta vs tors. theta energy: -29.370
Dist. restrs. and SS energy: 5.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -447.531150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.531150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.149559 (E_RNA)
where:
Base-Base interactions energy: -315.047
where: short stacking energy: -112.702
Base-Backbone interact. energy: 1.170
local terms energy: -135.272423
where:
bonds (distance) C4'-P energy: -23.473
bonds (distance) P-C4' energy: -21.747
flat angles C4'-P-C4' energy: -29.126
flat angles P-C4'-P energy: -22.625
tors. eta vs tors. theta energy: -38.302
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -440.879383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.879383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.911715 (E_RNA)
where:
Base-Base interactions energy: -322.478
where: short stacking energy: -121.479
Base-Backbone interact. energy: 0.093
local terms energy: -128.418357
where:
bonds (distance) C4'-P energy: -16.567
bonds (distance) P-C4' energy: -23.412
flat angles C4'-P-C4' energy: -24.889
flat angles P-C4'-P energy: -23.707
tors. eta vs tors. theta energy: -39.844
Dist. restrs. and SS energy: 7.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.892 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -422.495385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.495385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.356642 (E_RNA)
where:
Base-Base interactions energy: -297.173
where: short stacking energy: -114.517
Base-Backbone interact. energy: 1.495
local terms energy: -129.679079
where:
bonds (distance) C4'-P energy: -25.828
bonds (distance) P-C4' energy: -28.335
flat angles C4'-P-C4' energy: -25.344
flat angles P-C4'-P energy: -18.478
tors. eta vs tors. theta energy: -31.693
Dist. restrs. and SS energy: 2.861 (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: 7
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -415.267098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.267098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.080669 (E_RNA)
where:
Base-Base interactions energy: -298.832
where: short stacking energy: -103.573
Base-Backbone interact. energy: -0.402
local terms energy: -119.847131
where:
bonds (distance) C4'-P energy: -23.813
bonds (distance) P-C4' energy: -20.985
flat angles C4'-P-C4' energy: -28.609
flat angles P-C4'-P energy: -17.184
tors. eta vs tors. theta energy: -29.255
Dist. restrs. and SS energy: 3.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -313.396276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.396276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.204059 (E_RNA)
where:
Base-Base interactions energy: -218.626
where: short stacking energy: -82.363
Base-Backbone interact. energy: -0.915
local terms energy: -107.663805
where:
bonds (distance) C4'-P energy: -16.005
bonds (distance) P-C4' energy: -30.093
flat angles C4'-P-C4' energy: -17.936
flat angles P-C4'-P energy: -14.423
tors. eta vs tors. theta energy: -29.207
Dist. restrs. and SS energy: 13.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -530.218834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.218834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.377365 (E_RNA)
where:
Base-Base interactions energy: -379.251
where: short stacking energy: -135.372
Base-Backbone interact. energy: -0.427
local terms energy: -150.699369
where:
bonds (distance) C4'-P energy: -31.459
bonds (distance) P-C4' energy: -27.282
flat angles C4'-P-C4' energy: -25.895
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -43.067
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: 4
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -496.836097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.836097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.357958 (E_RNA)
where:
Base-Base interactions energy: -357.493
where: short stacking energy: -136.059
Base-Backbone interact. energy: -0.449
local terms energy: -139.416297
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -22.511
flat angles C4'-P-C4' energy: -28.038
flat angles P-C4'-P energy: -25.950
tors. eta vs tors. theta energy: -39.597
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -517.892354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.892354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.960879 (E_RNA)
where:
Base-Base interactions energy: -358.795
where: short stacking energy: -137.523
Base-Backbone interact. energy: -0.552
local terms energy: -158.613580
where:
bonds (distance) C4'-P energy: -23.606
bonds (distance) P-C4' energy: -34.549
flat angles C4'-P-C4' energy: -31.302
flat angles P-C4'-P energy: -24.888
tors. eta vs tors. theta energy: -44.269
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: 4, replica: 5
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -481.321367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.321367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.960588 (E_RNA)
where:
Base-Base interactions energy: -347.831
where: short stacking energy: -128.033
Base-Backbone interact. energy: -0.542
local terms energy: -133.587817
where:
bonds (distance) C4'-P energy: -21.429
bonds (distance) P-C4' energy: -24.788
flat angles C4'-P-C4' energy: -30.508
flat angles P-C4'-P energy: -18.401
tors. eta vs tors. theta energy: -38.462
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: 5, replica: 2
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -422.028381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.028381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.041903 (E_RNA)
where:
Base-Base interactions energy: -303.059
where: short stacking energy: -110.280
Base-Backbone interact. energy: -0.354
local terms energy: -124.629049
where:
bonds (distance) C4'-P energy: -24.322
bonds (distance) P-C4' energy: -31.693
flat angles C4'-P-C4' energy: -25.097
flat angles P-C4'-P energy: -14.933
tors. eta vs tors. theta energy: -28.584
Dist. restrs. and SS energy: 6.014 (S_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: 25
Temperature: 1.150000
Total energy: -458.530369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.530369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.405135 (E_RNA)
where:
Base-Base interactions energy: -319.190
where: short stacking energy: -122.069
Base-Backbone interact. energy: -0.534
local terms energy: -143.681634
where:
bonds (distance) C4'-P energy: -23.661
bonds (distance) P-C4' energy: -30.625
flat angles C4'-P-C4' energy: -27.890
flat angles P-C4'-P energy: -17.238
tors. eta vs tors. theta energy: -44.268
Dist. restrs. and SS energy: 4.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -443.644051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.644051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.169464 (E_RNA)
where:
Base-Base interactions energy: -314.765
where: short stacking energy: -112.261
Base-Backbone interact. energy: -0.178
local terms energy: -130.226709
where:
bonds (distance) C4'-P energy: -25.071
bonds (distance) P-C4' energy: -25.412
flat angles C4'-P-C4' energy: -26.837
flat angles P-C4'-P energy: -21.635
tors. eta vs tors. theta energy: -31.271
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -451.858611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.858611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.667528 (E_RNA)
where:
Base-Base interactions energy: -332.319
where: short stacking energy: -128.518
Base-Backbone interact. energy: 1.194
local terms energy: -122.542602
where:
bonds (distance) C4'-P energy: -23.059
bonds (distance) P-C4' energy: -21.520
flat angles C4'-P-C4' energy: -28.536
flat angles P-C4'-P energy: -15.614
tors. eta vs tors. theta energy: -33.813
Dist. restrs. and SS energy: 1.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -421.386896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.386896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.973526 (E_RNA)
where:
Base-Base interactions energy: -294.389
where: short stacking energy: -104.784
Base-Backbone interact. energy: -0.813
local terms energy: -127.772189
where:
bonds (distance) C4'-P energy: -22.318
bonds (distance) P-C4' energy: -27.120
flat angles C4'-P-C4' energy: -28.203
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -28.543
Dist. restrs. and SS energy: 1.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -328.269106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.269106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.351121 (E_RNA)
where:
Base-Base interactions energy: -225.568
where: short stacking energy: -86.264
Base-Backbone interact. energy: -0.321
local terms energy: -113.788477
where:
bonds (distance) C4'-P energy: -18.314
bonds (distance) P-C4' energy: -24.279
flat angles C4'-P-C4' energy: -24.197
flat angles P-C4'-P energy: -17.547
tors. eta vs tors. theta energy: -29.451
Dist. restrs. and SS energy: 10.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -530.590919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.590919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.631447 (E_RNA)
where:
Base-Base interactions energy: -381.689
where: short stacking energy: -146.022
Base-Backbone interact. energy: -0.783
local terms energy: -149.159450
where:
bonds (distance) C4'-P energy: -31.236
bonds (distance) P-C4' energy: -28.691
flat angles C4'-P-C4' energy: -27.648
flat angles P-C4'-P energy: -19.647
tors. eta vs tors. theta energy: -41.937
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -496.954588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.954588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.444161 (E_RNA)
where:
Base-Base interactions energy: -346.327
where: short stacking energy: -119.194
Base-Backbone interact. energy: -0.813
local terms energy: -150.303990
where:
bonds (distance) C4'-P energy: -30.916
bonds (distance) P-C4' energy: -35.093
flat angles C4'-P-C4' energy: -24.379
flat angles P-C4'-P energy: -24.437
tors. eta vs tors. theta energy: -35.479
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: 3, replica: 1
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -512.512704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.512704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.831068 (E_RNA)
where:
Base-Base interactions energy: -353.044
where: short stacking energy: -137.989
Base-Backbone interact. energy: -0.356
local terms energy: -159.430879
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -32.151
flat angles C4'-P-C4' energy: -28.373
flat angles P-C4'-P energy: -26.315
tors. eta vs tors. theta energy: -47.531
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -498.311795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.311795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.938344 (E_RNA)
where:
Base-Base interactions energy: -361.172
where: short stacking energy: -131.313
Base-Backbone interact. energy: 3.964
local terms energy: -141.730234
where:
bonds (distance) C4'-P energy: -26.761
bonds (distance) P-C4' energy: -25.836
flat angles C4'-P-C4' energy: -32.150
flat angles P-C4'-P energy: -19.498
tors. eta vs tors. theta energy: -37.485
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -468.745257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.745257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.003150 (E_RNA)
where:
Base-Base interactions energy: -328.803
where: short stacking energy: -123.179
Base-Backbone interact. energy: -0.072
local terms energy: -142.127802
where:
bonds (distance) C4'-P energy: -22.571
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -23.849
tors. eta vs tors. theta energy: -39.018
Dist. restrs. and SS energy: 2.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -402.805123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.805123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.458139 (E_RNA)
where:
Base-Base interactions energy: -290.138
where: short stacking energy: -118.175
Base-Backbone interact. energy: 0.825
local terms energy: -121.145324
where:
bonds (distance) C4'-P energy: -20.063
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -28.474
flat angles P-C4'-P energy: -17.083
tors. eta vs tors. theta energy: -29.393
Dist. restrs. and SS energy: 7.653 (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: 8
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -436.414845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.414845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.090178 (E_RNA)
where:
Base-Base interactions energy: -311.863
where: short stacking energy: -116.316
Base-Backbone interact. energy: 0.975
local terms energy: -130.201933
where:
bonds (distance) C4'-P energy: -23.378
bonds (distance) P-C4' energy: -30.213
flat angles C4'-P-C4' energy: -24.989
flat angles P-C4'-P energy: -18.802
tors. eta vs tors. theta energy: -32.820
Dist. restrs. and SS energy: 4.675 (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: 7
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -441.500556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.500556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.278540 (E_RNA)
where:
Base-Base interactions energy: -327.321
where: short stacking energy: -125.764
Base-Backbone interact. energy: -0.622
local terms energy: -115.335925
where:
bonds (distance) C4'-P energy: -23.158
bonds (distance) P-C4' energy: -19.539
flat angles C4'-P-C4' energy: -22.478
flat angles P-C4'-P energy: -15.125
tors. eta vs tors. theta energy: -35.036
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -406.102768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.102768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.992915 (E_RNA)
where:
Base-Base interactions energy: -283.929
where: short stacking energy: -100.252
Base-Backbone interact. energy: -0.109
local terms energy: -125.954268
where:
bonds (distance) C4'-P energy: -24.479
bonds (distance) P-C4' energy: -27.495
flat angles C4'-P-C4' energy: -23.750
flat angles P-C4'-P energy: -18.766
tors. eta vs tors. theta energy: -31.465
Dist. restrs. and SS energy: 3.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -325.888463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.888463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.423186 (E_RNA)
where:
Base-Base interactions energy: -218.604
where: short stacking energy: -87.739
Base-Backbone interact. energy: -0.002
local terms energy: -119.817602
where:
bonds (distance) C4'-P energy: -28.613
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -26.554
flat angles P-C4'-P energy: -10.630
tors. eta vs tors. theta energy: -24.391
Dist. restrs. and SS energy: 12.535 (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: 3
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -527.308533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.308533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.488537 (E_RNA)
where:
Base-Base interactions energy: -369.125
where: short stacking energy: -142.492
Base-Backbone interact. energy: -0.324
local terms energy: -158.039868
where:
bonds (distance) C4'-P energy: -31.775
bonds (distance) P-C4' energy: -29.728
flat angles C4'-P-C4' energy: -28.734
flat angles P-C4'-P energy: -25.015
tors. eta vs tors. theta energy: -42.787
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: 2, replica: 1
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -516.015444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.015444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.199606 (E_RNA)
where:
Base-Base interactions energy: -368.274
where: short stacking energy: -140.367
Base-Backbone interact. energy: -0.370
local terms energy: -147.555957
where:
bonds (distance) C4'-P energy: -24.860
bonds (distance) P-C4' energy: -28.434
flat angles C4'-P-C4' energy: -25.505
flat angles P-C4'-P energy: -23.971
tors. eta vs tors. theta energy: -44.786
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -495.227655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.227655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.715608 (E_RNA)
where:
Base-Base interactions energy: -355.127
where: short stacking energy: -134.667
Base-Backbone interact. energy: 2.961
local terms energy: -144.549709
where:
bonds (distance) C4'-P energy: -27.100
bonds (distance) P-C4' energy: -26.668
flat angles C4'-P-C4' energy: -31.985
flat angles P-C4'-P energy: -18.448
tors. eta vs tors. theta energy: -40.349
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: 4, replica: 6
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -484.878979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.878979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.290196 (E_RNA)
where:
Base-Base interactions energy: -341.408
where: short stacking energy: -129.392
Base-Backbone interact. energy: -0.042
local terms energy: -144.840222
where:
bonds (distance) C4'-P energy: -28.458
bonds (distance) P-C4' energy: -27.130
flat angles C4'-P-C4' energy: -27.728
flat angles P-C4'-P energy: -20.156
tors. eta vs tors. theta energy: -41.369
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -479.166835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.166835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.410895 (E_RNA)
where:
Base-Base interactions energy: -345.428
where: short stacking energy: -127.483
Base-Backbone interact. energy: 2.522
local terms energy: -137.505354
where:
bonds (distance) C4'-P energy: -26.697
bonds (distance) P-C4' energy: -23.055
flat angles C4'-P-C4' energy: -30.332
flat angles P-C4'-P energy: -19.875
tors. eta vs tors. theta energy: -37.547
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -436.715784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.715784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.039708 (E_RNA)
where:
Base-Base interactions energy: -315.652
where: short stacking energy: -110.615
Base-Backbone interact. energy: -0.361
local terms energy: -122.026464
where:
bonds (distance) C4'-P energy: -20.250
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -25.731
flat angles P-C4'-P energy: -19.498
tors. eta vs tors. theta energy: -28.719
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -397.892787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.892787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.914725 (E_RNA)
where:
Base-Base interactions energy: -274.250
where: short stacking energy: -108.575
Base-Backbone interact. energy: -0.039
local terms energy: -128.625036
where:
bonds (distance) C4'-P energy: -29.799
bonds (distance) P-C4' energy: -20.684
flat angles C4'-P-C4' energy: -29.193
flat angles P-C4'-P energy: -22.772
tors. eta vs tors. theta energy: -26.177
Dist. restrs. and SS energy: 5.022 (S_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: 27
Temperature: 1.250000
Total energy: -414.590272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.590272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.038797 (E_RNA)
where:
Base-Base interactions energy: -290.632
where: short stacking energy: -106.038
Base-Backbone interact. energy: -0.299
local terms energy: -127.107950
where:
bonds (distance) C4'-P energy: -23.688
bonds (distance) P-C4' energy: -23.034
flat angles C4'-P-C4' energy: -28.908
flat angles P-C4'-P energy: -16.319
tors. eta vs tors. theta energy: -35.158
Dist. restrs. and SS energy: 3.449 (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: 7
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -429.678532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.678532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.695703 (E_RNA)
where:
Base-Base interactions energy: -313.601
where: short stacking energy: -114.115
Base-Backbone interact. energy: 4.056
local terms energy: -122.150932
where:
bonds (distance) C4'-P energy: -21.887
bonds (distance) P-C4' energy: -27.834
flat angles C4'-P-C4' energy: -23.626
flat angles P-C4'-P energy: -17.404
tors. eta vs tors. theta energy: -31.399
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -326.414121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.414121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.979828 (E_RNA)
where:
Base-Base interactions energy: -227.275
where: short stacking energy: -86.257
Base-Backbone interact. energy: -0.262
local terms energy: -110.443077
where:
bonds (distance) C4'-P energy: -20.613
bonds (distance) P-C4' energy: -30.860
flat angles C4'-P-C4' energy: -25.926
flat angles P-C4'-P energy: -9.789
tors. eta vs tors. theta energy: -23.255
Dist. restrs. and SS energy: 11.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -534.280787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.280787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.654067 (E_RNA)
where:
Base-Base interactions energy: -375.787
where: short stacking energy: -142.760
Base-Backbone interact. energy: -0.280
local terms energy: -158.587440
where:
bonds (distance) C4'-P energy: -22.184
bonds (distance) P-C4' energy: -33.173
flat angles C4'-P-C4' energy: -28.996
flat angles P-C4'-P energy: -28.626
tors. eta vs tors. theta energy: -45.608
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: 2, replica: 3
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -532.559713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.559713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.729771 (E_RNA)
where:
Base-Base interactions energy: -384.625
where: short stacking energy: -150.177
Base-Backbone interact. energy: -0.338
local terms energy: -147.767068
where:
bonds (distance) C4'-P energy: -25.388
bonds (distance) P-C4' energy: -26.338
flat angles C4'-P-C4' energy: -28.259
flat angles P-C4'-P energy: -22.521
tors. eta vs tors. theta energy: -45.262
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: 28
Temperature: 1.000000
Total energy: -498.578854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.578854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.855426 (E_RNA)
where:
Base-Base interactions energy: -357.175
where: short stacking energy: -135.494
Base-Backbone interact. energy: -0.239
local terms energy: -141.441561
where:
bonds (distance) C4'-P energy: -27.620
bonds (distance) P-C4' energy: -23.955
flat angles C4'-P-C4' energy: -29.887
flat angles P-C4'-P energy: -19.379
tors. eta vs tors. theta energy: -40.600
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: 28
Temperature: 1.050000
Total energy: -490.330317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.330317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.857513 (E_RNA)
where:
Base-Base interactions energy: -353.807
where: short stacking energy: -130.656
Base-Backbone interact. energy: 0.598
local terms energy: -137.648954
where:
bonds (distance) C4'-P energy: -24.889
bonds (distance) P-C4' energy: -26.160
flat angles C4'-P-C4' energy: -29.689
flat angles P-C4'-P energy: -21.382
tors. eta vs tors. theta energy: -35.528
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -476.680044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.680044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.161022 (E_RNA)
where:
Base-Base interactions energy: -344.023
where: short stacking energy: -127.793
Base-Backbone interact. energy: -0.114
local terms energy: -134.023409
where:
bonds (distance) C4'-P energy: -24.629
bonds (distance) P-C4' energy: -23.900
flat angles C4'-P-C4' energy: -29.098
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -33.521
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -436.392064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.392064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.879300 (E_RNA)
where:
Base-Base interactions energy: -314.541
where: short stacking energy: -114.186
Base-Backbone interact. energy: 1.077
local terms energy: -125.415474
where:
bonds (distance) C4'-P energy: -21.409
bonds (distance) P-C4' energy: -22.905
flat angles C4'-P-C4' energy: -27.835
flat angles P-C4'-P energy: -20.530
tors. eta vs tors. theta energy: -32.737
Dist. restrs. and SS energy: 2.487 (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: 28
Temperature: 1.200000
Total energy: -430.113250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.113250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.429942 (E_RNA)
where:
Base-Base interactions energy: -305.307
where: short stacking energy: -124.232
Base-Backbone interact. energy: -0.010
local terms energy: -134.112906
where:
bonds (distance) C4'-P energy: -24.219
bonds (distance) P-C4' energy: -26.171
flat angles C4'-P-C4' energy: -28.264
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -33.616
Dist. restrs. and SS energy: 9.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -393.237577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.237577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.135386 (E_RNA)
where:
Base-Base interactions energy: -266.599
where: short stacking energy: -92.887
Base-Backbone interact. energy: -0.601
local terms energy: -128.934795
where:
bonds (distance) C4'-P energy: -25.268
bonds (distance) P-C4' energy: -26.415
flat angles C4'-P-C4' energy: -27.352
flat angles P-C4'-P energy: -23.577
tors. eta vs tors. theta energy: -26.322
Dist. restrs. and SS energy: 2.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -417.114664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.114664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.865622 (E_RNA)
where:
Base-Base interactions energy: -288.871
where: short stacking energy: -112.044
Base-Backbone interact. energy: 0.347
local terms energy: -132.341721
where:
bonds (distance) C4'-P energy: -18.153
bonds (distance) P-C4' energy: -28.794
flat angles C4'-P-C4' energy: -29.208
flat angles P-C4'-P energy: -19.829
tors. eta vs tors. theta energy: -36.358
Dist. restrs. and SS energy: 3.751 (S_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: -337.170170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.170170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.526700 (E_RNA)
where:
Base-Base interactions energy: -224.795
where: short stacking energy: -85.539
Base-Backbone interact. energy: -1.535
local terms energy: -123.196282
where:
bonds (distance) C4'-P energy: -20.194
bonds (distance) P-C4' energy: -30.466
flat angles C4'-P-C4' energy: -21.717
flat angles P-C4'-P energy: -20.410
tors. eta vs tors. theta energy: -30.409
Dist. restrs. and SS energy: 12.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -529.322272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.322272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.951868 (E_RNA)
where:
Base-Base interactions energy: -372.037
where: short stacking energy: -149.060
Base-Backbone interact. energy: -0.677
local terms energy: -157.237658
where:
bonds (distance) C4'-P energy: -25.866
bonds (distance) P-C4' energy: -32.247
flat angles C4'-P-C4' energy: -32.288
flat angles P-C4'-P energy: -20.377
tors. eta vs tors. theta energy: -46.459
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -519.438509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.438509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.762647 (E_RNA)
where:
Base-Base interactions energy: -376.616
where: short stacking energy: -147.785
Base-Backbone interact. energy: -0.028
local terms energy: -143.118239
where:
bonds (distance) C4'-P energy: -23.776
bonds (distance) P-C4' energy: -24.829
flat angles C4'-P-C4' energy: -29.667
flat angles P-C4'-P energy: -20.519
tors. eta vs tors. theta energy: -44.327
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -509.522477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.522477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.707028 (E_RNA)
where:
Base-Base interactions energy: -370.610
where: short stacking energy: -145.792
Base-Backbone interact. energy: -0.125
local terms energy: -138.971579
where:
bonds (distance) C4'-P energy: -23.010
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -26.296
flat angles P-C4'-P energy: -16.805
tors. eta vs tors. theta energy: -43.251
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: 5
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -477.889394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.889394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.958612 (E_RNA)
where:
Base-Base interactions energy: -334.942
where: short stacking energy: -121.730
Base-Backbone interact. energy: -0.515
local terms energy: -146.501917
where:
bonds (distance) C4'-P energy: -31.192
bonds (distance) P-C4' energy: -26.144
flat angles C4'-P-C4' energy: -27.630
flat angles P-C4'-P energy: -19.759
tors. eta vs tors. theta energy: -41.777
Dist. restrs. and SS energy: 4.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -471.055714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.055714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.717288 (E_RNA)
where:
Base-Base interactions energy: -339.578
where: short stacking energy: -131.856
Base-Backbone interact. energy: -0.095
local terms energy: -133.044608
where:
bonds (distance) C4'-P energy: -23.212
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -27.793
flat angles P-C4'-P energy: -19.506
tors. eta vs tors. theta energy: -36.450
Dist. restrs. and SS energy: 1.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -431.514714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.514714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.779229 (E_RNA)
where:
Base-Base interactions energy: -303.467
where: short stacking energy: -115.864
Base-Backbone interact. energy: -0.038
local terms energy: -132.274111
where:
bonds (distance) C4'-P energy: -22.634
bonds (distance) P-C4' energy: -23.363
flat angles C4'-P-C4' energy: -34.424
flat angles P-C4'-P energy: -20.786
tors. eta vs tors. theta energy: -31.066
Dist. restrs. and SS energy: 4.265 (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: 8
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -427.845079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.845079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.536406 (E_RNA)
where:
Base-Base interactions energy: -306.420
where: short stacking energy: -116.634
Base-Backbone interact. energy: 0.238
local terms energy: -125.353482
where:
bonds (distance) C4'-P energy: -24.905
bonds (distance) P-C4' energy: -22.306
flat angles C4'-P-C4' energy: -24.741
flat angles P-C4'-P energy: -15.864
tors. eta vs tors. theta energy: -37.538
Dist. restrs. and SS energy: 3.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -446.569413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.569413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.395795 (E_RNA)
where:
Base-Base interactions energy: -325.774
where: short stacking energy: -119.470
Base-Backbone interact. energy: 9.002
local terms energy: -131.624273
where:
bonds (distance) C4'-P energy: -23.483
bonds (distance) P-C4' energy: -22.131
flat angles C4'-P-C4' energy: -29.549
flat angles P-C4'-P energy: -20.764
tors. eta vs tors. theta energy: -35.696
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -400.276795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.276795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.890092 (E_RNA)
where:
Base-Base interactions energy: -283.823
where: short stacking energy: -96.985
Base-Backbone interact. energy: -0.285
local terms energy: -117.782840
where:
bonds (distance) C4'-P energy: -23.876
bonds (distance) P-C4' energy: -21.634
flat angles C4'-P-C4' energy: -25.755
flat angles P-C4'-P energy: -16.924
tors. eta vs tors. theta energy: -29.593
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -320.251972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.251972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.025813 (E_RNA)
where:
Base-Base interactions energy: -232.686
where: short stacking energy: -81.846
Base-Backbone interact. energy: -0.443
local terms energy: -94.959493
where:
bonds (distance) C4'-P energy: -16.977
bonds (distance) P-C4' energy: -18.319
flat angles C4'-P-C4' energy: -20.397
flat angles P-C4'-P energy: -11.491
tors. eta vs tors. theta energy: -27.775
Dist. restrs. and SS energy: 7.774 (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: 6
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -533.373442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.373442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.578959 (E_RNA)
where:
Base-Base interactions energy: -380.688
where: short stacking energy: -143.958
Base-Backbone interact. energy: 0.724
local terms energy: -153.615219
where:
bonds (distance) C4'-P energy: -25.579
bonds (distance) P-C4' energy: -29.912
flat angles C4'-P-C4' energy: -31.885
flat angles P-C4'-P energy: -24.146
tors. eta vs tors. theta energy: -42.093
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: 30
Temperature: 0.950000
Total energy: -516.067270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.067270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.406145 (E_RNA)
where:
Base-Base interactions energy: -360.370
where: short stacking energy: -133.742
Base-Backbone interact. energy: -0.589
local terms energy: -155.447882
where:
bonds (distance) C4'-P energy: -28.541
bonds (distance) P-C4' energy: -32.106
flat angles C4'-P-C4' energy: -29.795
flat angles P-C4'-P energy: -23.097
tors. eta vs tors. theta energy: -41.910
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: 5
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -493.422073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.422073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.480816 (E_RNA)
where:
Base-Base interactions energy: -351.894
where: short stacking energy: -131.083
Base-Backbone interact. energy: 1.401
local terms energy: -144.987908
where:
bonds (distance) C4'-P energy: -25.767
bonds (distance) P-C4' energy: -25.303
flat angles C4'-P-C4' energy: -31.991
flat angles P-C4'-P energy: -23.788
tors. eta vs tors. theta energy: -38.138
Dist. restrs. and SS energy: 2.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -502.721303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.721303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.931981 (E_RNA)
where:
Base-Base interactions energy: -358.150
where: short stacking energy: -134.212
Base-Backbone interact. energy: -0.311
local terms energy: -144.470683
where:
bonds (distance) C4'-P energy: -24.978
bonds (distance) P-C4' energy: -25.139
flat angles C4'-P-C4' energy: -28.767
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -41.733
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -480.961683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.961683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.718068 (E_RNA)
where:
Base-Base interactions energy: -346.563
where: short stacking energy: -127.250
Base-Backbone interact. energy: -0.535
local terms energy: -135.620597
where:
bonds (distance) C4'-P energy: -19.107
bonds (distance) P-C4' energy: -28.859
flat angles C4'-P-C4' energy: -31.404
flat angles P-C4'-P energy: -20.343
tors. eta vs tors. theta energy: -35.908
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -419.818589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.818589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.101063 (E_RNA)
where:
Base-Base interactions energy: -293.333
where: short stacking energy: -104.847
Base-Backbone interact. energy: -1.380
local terms energy: -126.387805
where:
bonds (distance) C4'-P energy: -28.257
bonds (distance) P-C4' energy: -18.994
flat angles C4'-P-C4' energy: -28.156
flat angles P-C4'-P energy: -23.079
tors. eta vs tors. theta energy: -27.901
Dist. restrs. and SS energy: 1.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -432.745942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.745942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.798998 (E_RNA)
where:
Base-Base interactions energy: -308.285
where: short stacking energy: -108.567
Base-Backbone interact. energy: -0.057
local terms energy: -126.457048
where:
bonds (distance) C4'-P energy: -21.693
bonds (distance) P-C4' energy: -30.808
flat angles C4'-P-C4' energy: -22.539
flat angles P-C4'-P energy: -18.560
tors. eta vs tors. theta energy: -32.857
Dist. restrs. and SS energy: 2.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -457.777207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.777207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.878516 (E_RNA)
where:
Base-Base interactions energy: -327.168
where: short stacking energy: -119.991
Base-Backbone interact. energy: 0.245
local terms energy: -132.956167
where:
bonds (distance) C4'-P energy: -21.695
bonds (distance) P-C4' energy: -23.545
flat angles C4'-P-C4' energy: -31.580
flat angles P-C4'-P energy: -18.649
tors. eta vs tors. theta energy: -37.487
Dist. restrs. and SS energy: 2.101 (S_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: 30
Temperature: 1.300000
Total energy: -399.505764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.505764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.044852 (E_RNA)
where:
Base-Base interactions energy: -290.090
where: short stacking energy: -109.450
Base-Backbone interact. energy: 0.054
local terms energy: -114.128449
where:
bonds (distance) C4'-P energy: -19.145
bonds (distance) P-C4' energy: -26.147
flat angles C4'-P-C4' energy: -25.108
flat angles P-C4'-P energy: -14.949
tors. eta vs tors. theta energy: -28.779
Dist. restrs. and SS energy: 4.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -321.630547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.630547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.783436 (E_RNA)
where:
Base-Base interactions energy: -224.669
where: short stacking energy: -83.667
Base-Backbone interact. energy: -0.302
local terms energy: -106.951104
where:
bonds (distance) C4'-P energy: -22.285
bonds (distance) P-C4' energy: -28.254
flat angles C4'-P-C4' energy: -22.715
flat angles P-C4'-P energy: -13.704
tors. eta vs tors. theta energy: -19.993
Dist. restrs. and SS energy: 8.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -530.344998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.344998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.549303 (E_RNA)
where:
Base-Base interactions energy: -376.621
where: short stacking energy: -141.122
Base-Backbone interact. energy: -0.015
local terms energy: -153.913591
where:
bonds (distance) C4'-P energy: -30.708
bonds (distance) P-C4' energy: -28.389
flat angles C4'-P-C4' energy: -29.177
flat angles P-C4'-P energy: -23.805
tors. eta vs tors. theta energy: -41.835
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: 31
Temperature: 0.950000
Total energy: -521.373425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.373425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.593257 (E_RNA)
where:
Base-Base interactions energy: -373.720
where: short stacking energy: -140.838
Base-Backbone interact. energy: -0.236
local terms energy: -147.637185
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -29.570
flat angles C4'-P-C4' energy: -31.229
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -40.266
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: 5
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -504.854766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.854766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.461966 (E_RNA)
where:
Base-Base interactions energy: -365.261
where: short stacking energy: -130.196
Base-Backbone interact. energy: 0.680
local terms energy: -141.881338
where:
bonds (distance) C4'-P energy: -28.980
bonds (distance) P-C4' energy: -32.450
flat angles C4'-P-C4' energy: -26.862
flat angles P-C4'-P energy: -17.825
tors. eta vs tors. theta energy: -35.765
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -489.429523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.429523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.197766 (E_RNA)
where:
Base-Base interactions energy: -350.418
where: short stacking energy: -130.091
Base-Backbone interact. energy: 0.486
local terms energy: -140.265800
where:
bonds (distance) C4'-P energy: -26.285
bonds (distance) P-C4' energy: -32.835
flat angles C4'-P-C4' energy: -22.109
flat angles P-C4'-P energy: -21.074
tors. eta vs tors. theta energy: -37.963
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: 3
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -505.657470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.657470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.162528 (E_RNA)
where:
Base-Base interactions energy: -359.345
where: short stacking energy: -127.748
Base-Backbone interact. energy: -0.258
local terms energy: -146.559430
where:
bonds (distance) C4'-P energy: -26.255
bonds (distance) P-C4' energy: -31.469
flat angles C4'-P-C4' energy: -30.229
flat angles P-C4'-P energy: -20.095
tors. eta vs tors. theta energy: -38.511
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -445.318491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.318491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.504446 (E_RNA)
where:
Base-Base interactions energy: -317.215
where: short stacking energy: -115.194
Base-Backbone interact. energy: -0.081
local terms energy: -130.209205
where:
bonds (distance) C4'-P energy: -24.834
bonds (distance) P-C4' energy: -23.267
flat angles C4'-P-C4' energy: -29.917
flat angles P-C4'-P energy: -19.069
tors. eta vs tors. theta energy: -33.121
Dist. restrs. and SS energy: 2.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -414.406043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.406043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.627215 (E_RNA)
where:
Base-Base interactions energy: -297.417
where: short stacking energy: -102.773
Base-Backbone interact. energy: 2.243
local terms energy: -122.453596
where:
bonds (distance) C4'-P energy: -18.512
bonds (distance) P-C4' energy: -24.643
flat angles C4'-P-C4' energy: -31.240
flat angles P-C4'-P energy: -13.949
tors. eta vs tors. theta energy: -34.110
Dist. restrs. and SS energy: 3.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -448.904851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.904851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.194727 (E_RNA)
where:
Base-Base interactions energy: -330.368
where: short stacking energy: -128.440
Base-Backbone interact. energy: 4.904
local terms energy: -127.390286
where:
bonds (distance) C4'-P energy: -24.727
bonds (distance) P-C4' energy: -12.399
flat angles C4'-P-C4' energy: -29.937
flat angles P-C4'-P energy: -20.980
tors. eta vs tors. theta energy: -39.348
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -407.351280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.351280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.781785 (E_RNA)
where:
Base-Base interactions energy: -296.234
where: short stacking energy: -107.794
Base-Backbone interact. energy: 1.102
local terms energy: -114.649588
where:
bonds (distance) C4'-P energy: -23.977
bonds (distance) P-C4' energy: -23.242
flat angles C4'-P-C4' energy: -19.176
flat angles P-C4'-P energy: -17.094
tors. eta vs tors. theta energy: -31.160
Dist. restrs. and SS energy: 2.431 (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: 9
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -339.784723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.784723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.062751 (E_RNA)
where:
Base-Base interactions energy: -247.902
where: short stacking energy: -91.211
Base-Backbone interact. energy: -0.473
local terms energy: -108.687141
where:
bonds (distance) C4'-P energy: -18.113
bonds (distance) P-C4' energy: -32.233
flat angles C4'-P-C4' energy: -17.880
flat angles P-C4'-P energy: -18.609
tors. eta vs tors. theta energy: -21.853
Dist. restrs. and SS energy: 17.278 (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: 1
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -523.957673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.957673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.706359 (E_RNA)
where:
Base-Base interactions energy: -371.903
where: short stacking energy: -141.319
Base-Backbone interact. energy: -0.312
local terms energy: -152.490911
where:
bonds (distance) C4'-P energy: -28.860
bonds (distance) P-C4' energy: -25.681
flat angles C4'-P-C4' energy: -33.343
flat angles P-C4'-P energy: -21.757
tors. eta vs tors. theta energy: -42.851
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: 2, replica: 6
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -533.015778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.015778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.229575 (E_RNA)
where:
Base-Base interactions energy: -382.528
where: short stacking energy: -151.889
Base-Backbone interact. energy: -0.006
local terms energy: -150.695894
where:
bonds (distance) C4'-P energy: -29.180
bonds (distance) P-C4' energy: -23.703
flat angles C4'-P-C4' energy: -28.408
flat angles P-C4'-P energy: -23.450
tors. eta vs tors. theta energy: -45.955
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -497.385346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.385346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.714935 (E_RNA)
where:
Base-Base interactions energy: -354.963
where: short stacking energy: -129.989
Base-Backbone interact. energy: -0.438
local terms energy: -142.314363
where:
bonds (distance) C4'-P energy: -21.314
bonds (distance) P-C4' energy: -31.344
flat angles C4'-P-C4' energy: -32.364
flat angles P-C4'-P energy: -19.777
tors. eta vs tors. theta energy: -37.515
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -498.442069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.442069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.615330 (E_RNA)
where:
Base-Base interactions energy: -356.659
where: short stacking energy: -120.105
Base-Backbone interact. energy: 0.583
local terms energy: -143.538939
where:
bonds (distance) C4'-P energy: -22.474
bonds (distance) P-C4' energy: -32.322
flat angles C4'-P-C4' energy: -29.322
flat angles P-C4'-P energy: -23.578
tors. eta vs tors. theta energy: -35.843
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -493.789842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.789842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.099551 (E_RNA)
where:
Base-Base interactions energy: -355.049
where: short stacking energy: -135.133
Base-Backbone interact. energy: 2.199
local terms energy: -141.249817
where:
bonds (distance) C4'-P energy: -26.665
bonds (distance) P-C4' energy: -21.294
flat angles C4'-P-C4' energy: -30.323
flat angles P-C4'-P energy: -21.101
tors. eta vs tors. theta energy: -41.867
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -439.779816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.779816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.133239 (E_RNA)
where:
Base-Base interactions energy: -314.138
where: short stacking energy: -119.300
Base-Backbone interact. energy: 0.319
local terms energy: -127.314758
where:
bonds (distance) C4'-P energy: -22.066
bonds (distance) P-C4' energy: -25.173
flat angles C4'-P-C4' energy: -32.160
flat angles P-C4'-P energy: -13.747
tors. eta vs tors. theta energy: -34.169
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -440.754339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.754339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.521603 (E_RNA)
where:
Base-Base interactions energy: -321.337
where: short stacking energy: -110.622
Base-Backbone interact. energy: 0.283
local terms energy: -123.960155
where:
bonds (distance) C4'-P energy: -22.119
bonds (distance) P-C4' energy: -19.770
flat angles C4'-P-C4' energy: -29.468
flat angles P-C4'-P energy: -17.466
tors. eta vs tors. theta energy: -35.137
Dist. restrs. and SS energy: 2.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -408.517467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.517467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.094880 (E_RNA)
where:
Base-Base interactions energy: -303.697
where: short stacking energy: -109.632
Base-Backbone interact. energy: 0.564
local terms energy: -108.962326
where:
bonds (distance) C4'-P energy: -20.773
bonds (distance) P-C4' energy: -21.803
flat angles C4'-P-C4' energy: -19.993
flat angles P-C4'-P energy: -14.988
tors. eta vs tors. theta energy: -31.405
Dist. restrs. and SS energy: 3.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -354.831310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.831310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.619246 (E_RNA)
where:
Base-Base interactions energy: -258.681
where: short stacking energy: -101.313
Base-Backbone interact. energy: 1.769
local terms energy: -109.980732
where:
bonds (distance) C4'-P energy: -18.036
bonds (distance) P-C4' energy: -31.125
flat angles C4'-P-C4' energy: -20.270
flat angles P-C4'-P energy: -13.130
tors. eta vs tors. theta energy: -27.419
Dist. restrs. and SS energy: 11.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -394.709287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.709287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.780034 (E_RNA)
where:
Base-Base interactions energy: -277.516
where: short stacking energy: -96.943
Base-Backbone interact. energy: 0.595
local terms energy: -120.859487
where:
bonds (distance) C4'-P energy: -16.758
bonds (distance) P-C4' energy: -23.945
flat angles C4'-P-C4' energy: -24.080
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -33.989
Dist. restrs. and SS energy: 3.071 (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: 1
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -516.966852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.966852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.113306 (E_RNA)
where:
Base-Base interactions energy: -365.973
where: short stacking energy: -137.196
Base-Backbone interact. energy: -0.451
local terms energy: -150.688948
where:
bonds (distance) C4'-P energy: -25.791
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -29.669
flat angles P-C4'-P energy: -23.200
tors. eta vs tors. theta energy: -41.866
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: 6
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -536.944554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.944554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.073415 (E_RNA)
where:
Base-Base interactions energy: -386.369
where: short stacking energy: -151.949
Base-Backbone interact. energy: -0.028
local terms energy: -150.676738
where:
bonds (distance) C4'-P energy: -27.635
bonds (distance) P-C4' energy: -24.841
flat angles C4'-P-C4' energy: -30.433
flat angles P-C4'-P energy: -20.809
tors. eta vs tors. theta energy: -46.959
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -499.749788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.749788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.898954 (E_RNA)
where:
Base-Base interactions energy: -357.776
where: short stacking energy: -130.285
Base-Backbone interact. energy: -0.724
local terms energy: -141.399134
where:
bonds (distance) C4'-P energy: -25.796
bonds (distance) P-C4' energy: -26.112
flat angles C4'-P-C4' energy: -31.282
flat angles P-C4'-P energy: -18.916
tors. eta vs tors. theta energy: -39.293
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: 5
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -499.077539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.077539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.385408 (E_RNA)
where:
Base-Base interactions energy: -361.761
where: short stacking energy: -136.547
Base-Backbone interact. energy: 1.373
local terms energy: -138.997614
where:
bonds (distance) C4'-P energy: -26.269
bonds (distance) P-C4' energy: -23.183
flat angles C4'-P-C4' energy: -30.257
flat angles P-C4'-P energy: -21.808
tors. eta vs tors. theta energy: -37.481
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -508.632375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.632375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.242156 (E_RNA)
where:
Base-Base interactions energy: -367.634
where: short stacking energy: -140.123
Base-Backbone interact. energy: -0.239
local terms energy: -141.368844
where:
bonds (distance) C4'-P energy: -19.196
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -31.846
flat angles P-C4'-P energy: -20.022
tors. eta vs tors. theta energy: -43.623
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -453.774584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.774584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.553604 (E_RNA)
where:
Base-Base interactions energy: -336.356
where: short stacking energy: -119.552
Base-Backbone interact. energy: 0.389
local terms energy: -120.927654
where:
bonds (distance) C4'-P energy: -21.896
bonds (distance) P-C4' energy: -20.269
flat angles C4'-P-C4' energy: -22.460
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -34.490
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -436.185788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.185788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.438591 (E_RNA)
where:
Base-Base interactions energy: -309.341
where: short stacking energy: -116.353
Base-Backbone interact. energy: 1.874
local terms energy: -130.970850
where:
bonds (distance) C4'-P energy: -23.367
bonds (distance) P-C4' energy: -31.493
flat angles C4'-P-C4' energy: -26.133
flat angles P-C4'-P energy: -18.115
tors. eta vs tors. theta energy: -31.863
Dist. restrs. and SS energy: 2.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -432.402763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.402763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.328336 (E_RNA)
where:
Base-Base interactions energy: -314.041
where: short stacking energy: -108.103
Base-Backbone interact. energy: 3.605
local terms energy: -123.892510
where:
bonds (distance) C4'-P energy: -24.148
bonds (distance) P-C4' energy: -22.854
flat angles C4'-P-C4' energy: -26.901
flat angles P-C4'-P energy: -17.333
tors. eta vs tors. theta energy: -32.657
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: 9, replica: 9
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -350.686534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.686534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.526064 (E_RNA)
where:
Base-Base interactions energy: -268.209
where: short stacking energy: -101.660
Base-Backbone interact. energy: 0.804
local terms energy: -95.924422
where:
bonds (distance) C4'-P energy: -13.623
bonds (distance) P-C4' energy: -18.542
flat angles C4'-P-C4' energy: -23.289
flat angles P-C4'-P energy: -12.748
tors. eta vs tors. theta energy: -27.723
Dist. restrs. and SS energy: 10.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -374.873478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.873478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.474055 (E_RNA)
where:
Base-Base interactions energy: -277.921
where: short stacking energy: -104.655
Base-Backbone interact. energy: -0.716
local terms energy: -103.770379
where:
bonds (distance) C4'-P energy: -17.782
bonds (distance) P-C4' energy: -27.132
flat angles C4'-P-C4' energy: -19.620
flat angles P-C4'-P energy: -15.112
tors. eta vs tors. theta energy: -24.124
Dist. restrs. and SS energy: 6.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -544.721914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.721914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.928507 (E_RNA)
where:
Base-Base interactions energy: -387.512
where: short stacking energy: -152.038
Base-Backbone interact. energy: -0.786
local terms energy: -156.629948
where:
bonds (distance) C4'-P energy: -24.173
bonds (distance) P-C4' energy: -27.488
flat angles C4'-P-C4' energy: -35.369
flat angles P-C4'-P energy: -22.698
tors. eta vs tors. theta energy: -46.902
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: 2, replica: 1
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -520.016615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.016615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.334009 (E_RNA)
where:
Base-Base interactions energy: -371.361
where: short stacking energy: -132.644
Base-Backbone interact. energy: -0.402
local terms energy: -148.671153
where:
bonds (distance) C4'-P energy: -29.147
bonds (distance) P-C4' energy: -27.834
flat angles C4'-P-C4' energy: -26.736
flat angles P-C4'-P energy: -22.276
tors. eta vs tors. theta energy: -42.678
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -518.304777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.304777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.625876 (E_RNA)
where:
Base-Base interactions energy: -372.702
where: short stacking energy: -140.158
Base-Backbone interact. energy: -0.377
local terms energy: -145.547707
where:
bonds (distance) C4'-P energy: -28.227
bonds (distance) P-C4' energy: -26.250
flat angles C4'-P-C4' energy: -29.488
flat angles P-C4'-P energy: -21.496
tors. eta vs tors. theta energy: -40.086
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: 4, replica: 4
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -481.206647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.206647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.155293 (E_RNA)
where:
Base-Base interactions energy: -340.920
where: short stacking energy: -128.532
Base-Backbone interact. energy: 0.686
local terms energy: -141.921173
where:
bonds (distance) C4'-P energy: -30.180
bonds (distance) P-C4' energy: -28.063
flat angles C4'-P-C4' energy: -33.099
flat angles P-C4'-P energy: -15.658
tors. eta vs tors. theta energy: -34.921
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -495.859450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.859450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.404421 (E_RNA)
where:
Base-Base interactions energy: -354.713
where: short stacking energy: -132.575
Base-Backbone interact. energy: -0.357
local terms energy: -141.334331
where:
bonds (distance) C4'-P energy: -28.147
bonds (distance) P-C4' energy: -25.992
flat angles C4'-P-C4' energy: -29.980
flat angles P-C4'-P energy: -17.668
tors. eta vs tors. theta energy: -39.547
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: 7
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -455.555151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.555151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.753997 (E_RNA)
where:
Base-Base interactions energy: -328.493
where: short stacking energy: -121.371
Base-Backbone interact. energy: 2.482
local terms energy: -133.169716
where:
bonds (distance) C4'-P energy: -20.194
bonds (distance) P-C4' energy: -29.988
flat angles C4'-P-C4' energy: -28.640
flat angles P-C4'-P energy: -20.982
tors. eta vs tors. theta energy: -33.367
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -440.989422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.989422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.207154 (E_RNA)
where:
Base-Base interactions energy: -330.173
where: short stacking energy: -120.331
Base-Backbone interact. energy: -0.227
local terms energy: -112.807602
where:
bonds (distance) C4'-P energy: -25.909
bonds (distance) P-C4' energy: -24.838
flat angles C4'-P-C4' energy: -22.070
flat angles P-C4'-P energy: -9.139
tors. eta vs tors. theta energy: -30.852
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -428.986968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.986968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.865000 (E_RNA)
where:
Base-Base interactions energy: -311.723
where: short stacking energy: -119.086
Base-Backbone interact. energy: -0.294
local terms energy: -120.847625
where:
bonds (distance) C4'-P energy: -21.458
bonds (distance) P-C4' energy: -24.868
flat angles C4'-P-C4' energy: -27.343
flat angles P-C4'-P energy: -11.541
tors. eta vs tors. theta energy: -35.637
Dist. restrs. and SS energy: 3.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -375.639260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.639260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.108904 (E_RNA)
where:
Base-Base interactions energy: -279.129
where: short stacking energy: -95.782
Base-Backbone interact. energy: 0.355
local terms energy: -103.930439
where:
bonds (distance) C4'-P energy: -13.004
bonds (distance) P-C4' energy: -21.313
flat angles C4'-P-C4' energy: -25.547
flat angles P-C4'-P energy: -17.310
tors. eta vs tors. theta energy: -26.756
Dist. restrs. and SS energy: 6.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -351.538437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.538437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.327142 (E_RNA)
where:
Base-Base interactions energy: -252.045
where: short stacking energy: -79.995
Base-Backbone interact. energy: -1.774
local terms energy: -111.149823
where:
bonds (distance) C4'-P energy: -13.026
bonds (distance) P-C4' energy: -27.022
flat angles C4'-P-C4' energy: -24.492
flat angles P-C4'-P energy: -20.192
tors. eta vs tors. theta energy: -26.418
Dist. restrs. and SS energy: 12.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -542.129170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.129170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.194772 (E_RNA)
where:
Base-Base interactions energy: -385.544
where: short stacking energy: -142.039
Base-Backbone interact. energy: -0.001
local terms energy: -157.649798
where:
bonds (distance) C4'-P energy: -29.678
bonds (distance) P-C4' energy: -26.497
flat angles C4'-P-C4' energy: -29.665
flat angles P-C4'-P energy: -22.812
tors. eta vs tors. theta energy: -48.998
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: 2, replica: 5
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -517.943893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.943893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.579658 (E_RNA)
where:
Base-Base interactions energy: -378.317
where: short stacking energy: -145.734
Base-Backbone interact. energy: -0.010
local terms energy: -141.253386
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -26.762
flat angles C4'-P-C4' energy: -27.266
flat angles P-C4'-P energy: -22.436
tors. eta vs tors. theta energy: -40.745
Dist. restrs. and SS energy: 1.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -517.138086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.138086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.988668 (E_RNA)
where:
Base-Base interactions energy: -366.944
where: short stacking energy: -139.534
Base-Backbone interact. energy: -0.764
local terms energy: -151.191653
where:
bonds (distance) C4'-P energy: -30.164
bonds (distance) P-C4' energy: -23.365
flat angles C4'-P-C4' energy: -28.963
flat angles P-C4'-P energy: -24.366
tors. eta vs tors. theta energy: -44.334
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -505.085954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.085954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.347846 (E_RNA)
where:
Base-Base interactions energy: -365.235
where: short stacking energy: -136.112
Base-Backbone interact. energy: -0.696
local terms energy: -140.175678
where:
bonds (distance) C4'-P energy: -25.308
bonds (distance) P-C4' energy: -26.144
flat angles C4'-P-C4' energy: -28.692
flat angles P-C4'-P energy: -18.591
tors. eta vs tors. theta energy: -41.440
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -462.689597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.689597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.223973 (E_RNA)
where:
Base-Base interactions energy: -332.910
where: short stacking energy: -124.316
Base-Backbone interact. energy: 0.722
local terms energy: -133.036771
where:
bonds (distance) C4'-P energy: -24.031
bonds (distance) P-C4' energy: -25.405
flat angles C4'-P-C4' energy: -28.340
flat angles P-C4'-P energy: -19.530
tors. eta vs tors. theta energy: -35.731
Dist. restrs. and SS energy: 2.534 (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: 7
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -460.012156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.012156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.983925 (E_RNA)
where:
Base-Base interactions energy: -331.567
where: short stacking energy: -117.506
Base-Backbone interact. energy: 0.143
local terms energy: -134.023387
where:
bonds (distance) C4'-P energy: -27.367
bonds (distance) P-C4' energy: -21.644
flat angles C4'-P-C4' energy: -21.478
flat angles P-C4'-P energy: -24.147
tors. eta vs tors. theta energy: -39.387
Dist. restrs. and SS energy: 3.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -433.375199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.375199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.207010 (E_RNA)
where:
Base-Base interactions energy: -296.979
where: short stacking energy: -106.542
Base-Backbone interact. energy: -0.082
local terms energy: -138.145546
where:
bonds (distance) C4'-P energy: -25.831
bonds (distance) P-C4' energy: -30.121
flat angles C4'-P-C4' energy: -28.211
flat angles P-C4'-P energy: -19.764
tors. eta vs tors. theta energy: -34.218
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: 8, replica: 2
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -411.093518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.093518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.945080 (E_RNA)
where:
Base-Base interactions energy: -309.825
where: short stacking energy: -110.994
Base-Backbone interact. energy: -0.597
local terms energy: -102.523085
where:
bonds (distance) C4'-P energy: -18.319
bonds (distance) P-C4' energy: -19.107
flat angles C4'-P-C4' energy: -14.436
flat angles P-C4'-P energy: -18.668
tors. eta vs tors. theta energy: -31.994
Dist. restrs. and SS energy: 1.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -414.916750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.916750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.968876 (E_RNA)
where:
Base-Base interactions energy: -303.482
where: short stacking energy: -121.765
Base-Backbone interact. energy: -0.294
local terms energy: -115.192895
where:
bonds (distance) C4'-P energy: -22.696
bonds (distance) P-C4' energy: -24.012
flat angles C4'-P-C4' energy: -20.469
flat angles P-C4'-P energy: -15.545
tors. eta vs tors. theta energy: -32.470
Dist. restrs. and SS energy: 4.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -335.623316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.623316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.168826 (E_RNA)
where:
Base-Base interactions energy: -240.274
where: short stacking energy: -91.317
Base-Backbone interact. energy: -0.898
local terms energy: -104.997145
where:
bonds (distance) C4'-P energy: -17.536
bonds (distance) P-C4' energy: -29.011
flat angles C4'-P-C4' energy: -15.023
flat angles P-C4'-P energy: -15.394
tors. eta vs tors. theta energy: -28.034
Dist. restrs. and SS energy: 10.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -540.054506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.054506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.676736 (E_RNA)
where:
Base-Base interactions energy: -388.758
where: short stacking energy: -143.607
Base-Backbone interact. energy: -0.095
local terms energy: -151.823852
where:
bonds (distance) C4'-P energy: -23.351
bonds (distance) P-C4' energy: -31.485
flat angles C4'-P-C4' energy: -32.668
flat angles P-C4'-P energy: -20.111
tors. eta vs tors. theta energy: -44.209
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -535.070868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.070868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.460637 (E_RNA)
where:
Base-Base interactions energy: -376.154
where: short stacking energy: -142.284
Base-Backbone interact. energy: -0.017
local terms energy: -159.289519
where:
bonds (distance) C4'-P energy: -29.591
bonds (distance) P-C4' energy: -23.832
flat angles C4'-P-C4' energy: -32.112
flat angles P-C4'-P energy: -26.807
tors. eta vs tors. theta energy: -46.947
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -512.189623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.189623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.701162 (E_RNA)
where:
Base-Base interactions energy: -366.696
where: short stacking energy: -134.487
Base-Backbone interact. energy: -0.474
local terms energy: -146.064226
where:
bonds (distance) C4'-P energy: -25.702
bonds (distance) P-C4' energy: -27.804
flat angles C4'-P-C4' energy: -29.453
flat angles P-C4'-P energy: -22.773
tors. eta vs tors. theta energy: -40.332
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -508.910666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.910666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.211693 (E_RNA)
where:
Base-Base interactions energy: -355.716
where: short stacking energy: -130.679
Base-Backbone interact. energy: -0.112
local terms energy: -153.383527
where:
bonds (distance) C4'-P energy: -29.547
bonds (distance) P-C4' energy: -25.226
flat angles C4'-P-C4' energy: -30.245
flat angles P-C4'-P energy: -25.861
tors. eta vs tors. theta energy: -42.503
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: 4
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -484.368531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.368531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.022678 (E_RNA)
where:
Base-Base interactions energy: -352.632
where: short stacking energy: -128.778
Base-Backbone interact. energy: 0.182
local terms energy: -132.572572
where:
bonds (distance) C4'-P energy: -20.528
bonds (distance) P-C4' energy: -30.296
flat angles C4'-P-C4' energy: -28.134
flat angles P-C4'-P energy: -19.416
tors. eta vs tors. theta energy: -34.198
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -479.465400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.465400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.891069 (E_RNA)
where:
Base-Base interactions energy: -354.483
where: short stacking energy: -133.089
Base-Backbone interact. energy: 1.360
local terms energy: -126.767543
where:
bonds (distance) C4'-P energy: -21.664
bonds (distance) P-C4' energy: -24.109
flat angles C4'-P-C4' energy: -26.796
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -34.305
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -428.259691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.259691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.677512 (E_RNA)
where:
Base-Base interactions energy: -318.188
where: short stacking energy: -114.542
Base-Backbone interact. energy: 1.273
local terms energy: -115.387825
where:
bonds (distance) C4'-P energy: -22.471
bonds (distance) P-C4' energy: -22.910
flat angles C4'-P-C4' energy: -27.715
flat angles P-C4'-P energy: -7.664
tors. eta vs tors. theta energy: -34.628
Dist. restrs. and SS energy: 2.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -427.615776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.615776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.275122 (E_RNA)
where:
Base-Base interactions energy: -311.924
where: short stacking energy: -116.932
Base-Backbone interact. energy: 0.346
local terms energy: -118.696829
where:
bonds (distance) C4'-P energy: -22.311
bonds (distance) P-C4' energy: -19.340
flat angles C4'-P-C4' energy: -29.252
flat angles P-C4'-P energy: -18.054
tors. eta vs tors. theta energy: -29.740
Dist. restrs. and SS energy: 2.659 (S_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: 36
Temperature: 1.300000
Total energy: -404.664114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.664114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.142172 (E_RNA)
where:
Base-Base interactions energy: -291.217
where: short stacking energy: -107.832
Base-Backbone interact. energy: 0.920
local terms energy: -120.846020
where:
bonds (distance) C4'-P energy: -22.002
bonds (distance) P-C4' energy: -11.517
flat angles C4'-P-C4' energy: -30.838
flat angles P-C4'-P energy: -22.397
tors. eta vs tors. theta energy: -34.093
Dist. restrs. and SS energy: 6.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -371.576553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.576553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.098816 (E_RNA)
where:
Base-Base interactions energy: -268.704
where: short stacking energy: -101.413
Base-Backbone interact. energy: -1.074
local terms energy: -107.320770
where:
bonds (distance) C4'-P energy: -18.936
bonds (distance) P-C4' energy: -20.695
flat angles C4'-P-C4' energy: -19.816
flat angles P-C4'-P energy: -14.947
tors. eta vs tors. theta energy: -32.927
Dist. restrs. and SS energy: 5.522 (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: 5
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -529.567756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.567756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.821613 (E_RNA)
where:
Base-Base interactions energy: -377.071
where: short stacking energy: -145.655
Base-Backbone interact. energy: -0.124
local terms energy: -152.626621
where:
bonds (distance) C4'-P energy: -29.819
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -26.648
flat angles P-C4'-P energy: -21.929
tors. eta vs tors. theta energy: -45.412
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -541.269529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.269529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.432833 (E_RNA)
where:
Base-Base interactions energy: -379.070
where: short stacking energy: -142.090
Base-Backbone interact. energy: -0.001
local terms energy: -162.361774
where:
bonds (distance) C4'-P energy: -34.241
bonds (distance) P-C4' energy: -27.627
flat angles C4'-P-C4' energy: -29.953
flat angles P-C4'-P energy: -24.175
tors. eta vs tors. theta energy: -46.365
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: 1
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -511.560562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.560562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.930372 (E_RNA)
where:
Base-Base interactions energy: -365.406
where: short stacking energy: -133.996
Base-Backbone interact. energy: -0.575
local terms energy: -145.949731
where:
bonds (distance) C4'-P energy: -26.934
bonds (distance) P-C4' energy: -26.085
flat angles C4'-P-C4' energy: -31.828
flat angles P-C4'-P energy: -20.989
tors. eta vs tors. theta energy: -40.115
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -512.018039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.018039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.075169 (E_RNA)
where:
Base-Base interactions energy: -367.014
where: short stacking energy: -142.499
Base-Backbone interact. energy: -0.919
local terms energy: -145.143034
where:
bonds (distance) C4'-P energy: -26.608
bonds (distance) P-C4' energy: -30.751
flat angles C4'-P-C4' energy: -24.754
flat angles P-C4'-P energy: -19.600
tors. eta vs tors. theta energy: -43.431
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -477.249351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.249351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.375125 (E_RNA)
where:
Base-Base interactions energy: -332.840
where: short stacking energy: -123.189
Base-Backbone interact. energy: -0.124
local terms energy: -146.411271
where:
bonds (distance) C4'-P energy: -27.574
bonds (distance) P-C4' energy: -27.123
flat angles C4'-P-C4' energy: -32.498
flat angles P-C4'-P energy: -22.421
tors. eta vs tors. theta energy: -36.795
Dist. restrs. and SS energy: 2.126 (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: 2
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -426.415940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.415940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.327195 (E_RNA)
where:
Base-Base interactions energy: -311.182
where: short stacking energy: -111.743
Base-Backbone interact. energy: 1.910
local terms energy: -120.054859
where:
bonds (distance) C4'-P energy: -24.583
bonds (distance) P-C4' energy: -27.881
flat angles C4'-P-C4' energy: -25.779
flat angles P-C4'-P energy: -15.542
tors. eta vs tors. theta energy: -26.270
Dist. restrs. and SS energy: 2.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -480.064441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.064441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.763393 (E_RNA)
where:
Base-Base interactions energy: -342.065
where: short stacking energy: -125.950
Base-Backbone interact. energy: -0.404
local terms energy: -138.294618
where:
bonds (distance) C4'-P energy: -26.187
bonds (distance) P-C4' energy: -28.068
flat angles C4'-P-C4' energy: -27.956
flat angles P-C4'-P energy: -19.793
tors. eta vs tors. theta energy: -36.289
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -429.310439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.310439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.688057 (E_RNA)
where:
Base-Base interactions energy: -317.299
where: short stacking energy: -114.620
Base-Backbone interact. energy: -0.380
local terms energy: -113.008723
where:
bonds (distance) C4'-P energy: -25.200
bonds (distance) P-C4' energy: -20.427
flat angles C4'-P-C4' energy: -23.421
flat angles P-C4'-P energy: -12.666
tors. eta vs tors. theta energy: -31.295
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: 9, replica: 10
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -422.961759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.961759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.466853 (E_RNA)
where:
Base-Base interactions energy: -307.108
where: short stacking energy: -113.259
Base-Backbone interact. energy: -0.214
local terms energy: -120.285210
where:
bonds (distance) C4'-P energy: -22.360
bonds (distance) P-C4' energy: -23.657
flat angles C4'-P-C4' energy: -19.097
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: -35.563
Dist. restrs. and SS energy: 4.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -404.893485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.893485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.945710 (E_RNA)
where:
Base-Base interactions energy: -296.180
where: short stacking energy: -107.132
Base-Backbone interact. energy: 0.681
local terms energy: -112.409731
where:
bonds (distance) C4'-P energy: -14.617
bonds (distance) P-C4' energy: -29.792
flat angles C4'-P-C4' energy: -19.715
flat angles P-C4'-P energy: -19.150
tors. eta vs tors. theta energy: -29.135
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -546.847200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.847200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.136717 (E_RNA)
where:
Base-Base interactions energy: -382.723
where: short stacking energy: -152.974
Base-Backbone interact. energy: -0.002
local terms energy: -164.412405
where:
bonds (distance) C4'-P energy: -34.853
bonds (distance) P-C4' energy: -30.000
flat angles C4'-P-C4' energy: -29.671
flat angles P-C4'-P energy: -22.316
tors. eta vs tors. theta energy: -47.571
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -544.106530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.106530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.407121 (E_RNA)
where:
Base-Base interactions energy: -387.741
where: short stacking energy: -157.377
Base-Backbone interact. energy: -0.005
local terms energy: -156.661553
where:
bonds (distance) C4'-P energy: -32.025
bonds (distance) P-C4' energy: -21.678
flat angles C4'-P-C4' energy: -32.220
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -48.895
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: 3
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -515.139643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.139643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.335825 (E_RNA)
where:
Base-Base interactions energy: -367.241
where: short stacking energy: -134.441
Base-Backbone interact. energy: -0.006
local terms energy: -148.088433
where:
bonds (distance) C4'-P energy: -23.295
bonds (distance) P-C4' energy: -28.350
flat angles C4'-P-C4' energy: -28.214
flat angles P-C4'-P energy: -24.506
tors. eta vs tors. theta energy: -43.722
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: 1
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -497.817994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.817994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.419131 (E_RNA)
where:
Base-Base interactions energy: -360.534
where: short stacking energy: -137.643
Base-Backbone interact. energy: -0.444
local terms energy: -137.441504
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -21.228
flat angles C4'-P-C4' energy: -26.616
flat angles P-C4'-P energy: -21.963
tors. eta vs tors. theta energy: -40.986
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -477.652283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.652283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.724452 (E_RNA)
where:
Base-Base interactions energy: -349.111
where: short stacking energy: -131.975
Base-Backbone interact. energy: 1.423
local terms energy: -131.036354
where:
bonds (distance) C4'-P energy: -22.811
bonds (distance) P-C4' energy: -28.666
flat angles C4'-P-C4' energy: -23.716
flat angles P-C4'-P energy: -15.858
tors. eta vs tors. theta energy: -39.985
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -430.675035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.675035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.335728 (E_RNA)
where:
Base-Base interactions energy: -306.709
where: short stacking energy: -104.005
Base-Backbone interact. energy: 0.272
local terms energy: -126.898586
where:
bonds (distance) C4'-P energy: -26.003
bonds (distance) P-C4' energy: -26.864
flat angles C4'-P-C4' energy: -29.371
flat angles P-C4'-P energy: -14.112
tors. eta vs tors. theta energy: -30.549
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -482.226777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.226777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.880995 (E_RNA)
where:
Base-Base interactions energy: -355.998
where: short stacking energy: -132.190
Base-Backbone interact. energy: 0.598
local terms energy: -127.481494
where:
bonds (distance) C4'-P energy: -21.796
bonds (distance) P-C4' energy: -16.183
flat angles C4'-P-C4' energy: -32.162
flat angles P-C4'-P energy: -19.525
tors. eta vs tors. theta energy: -37.815
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -426.093161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.093161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.510052 (E_RNA)
where:
Base-Base interactions energy: -308.622
where: short stacking energy: -112.620
Base-Backbone interact. energy: 2.275
local terms energy: -122.163742
where:
bonds (distance) C4'-P energy: -25.524
bonds (distance) P-C4' energy: -15.756
flat angles C4'-P-C4' energy: -27.713
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -30.814
Dist. restrs. and SS energy: 2.417 (S_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: 38
Temperature: 1.300000
Total energy: -463.766027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.766027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.092424 (E_RNA)
where:
Base-Base interactions energy: -331.454
where: short stacking energy: -123.408
Base-Backbone interact. energy: -0.749
local terms energy: -133.193602
where:
bonds (distance) C4'-P energy: -24.748
bonds (distance) P-C4' energy: -23.635
flat angles C4'-P-C4' energy: -25.639
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -37.036
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -432.740917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.740917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.096216 (E_RNA)
where:
Base-Base interactions energy: -320.929
where: short stacking energy: -117.884
Base-Backbone interact. energy: -0.024
local terms energy: -118.298698
where:
bonds (distance) C4'-P energy: -22.623
bonds (distance) P-C4' energy: -21.810
flat angles C4'-P-C4' energy: -18.229
flat angles P-C4'-P energy: -21.750
tors. eta vs tors. theta energy: -33.887
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.155 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -546.693550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.693550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.201483 (E_RNA)
where:
Base-Base interactions energy: -377.502
where: short stacking energy: -147.964
Base-Backbone interact. energy: -0.409
local terms energy: -169.290195
where:
bonds (distance) C4'-P energy: -34.208
bonds (distance) P-C4' energy: -29.480
flat angles C4'-P-C4' energy: -32.174
flat angles P-C4'-P energy: -26.573
tors. eta vs tors. theta energy: -46.855
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: 2, replica: 5
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -537.066622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.066622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.215125 (E_RNA)
where:
Base-Base interactions energy: -383.009
where: short stacking energy: -148.283
Base-Backbone interact. energy: -0.012
local terms energy: -154.193948
where:
bonds (distance) C4'-P energy: -22.960
bonds (distance) P-C4' energy: -31.302
flat angles C4'-P-C4' energy: -31.609
flat angles P-C4'-P energy: -22.751
tors. eta vs tors. theta energy: -45.573
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: 3
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -513.938496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.938496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.132397 (E_RNA)
where:
Base-Base interactions energy: -369.558
where: short stacking energy: -140.139
Base-Backbone interact. energy: -0.005
local terms energy: -145.115373
where:
bonds (distance) C4'-P energy: -26.537
bonds (distance) P-C4' energy: -23.183
flat angles C4'-P-C4' energy: -30.275
flat angles P-C4'-P energy: -19.500
tors. eta vs tors. theta energy: -45.621
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -505.194014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.194014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.552905 (E_RNA)
where:
Base-Base interactions energy: -359.984
where: short stacking energy: -140.136
Base-Backbone interact. energy: -1.358
local terms energy: -144.211204
where:
bonds (distance) C4'-P energy: -20.999
bonds (distance) P-C4' energy: -27.328
flat angles C4'-P-C4' energy: -27.312
flat angles P-C4'-P energy: -22.474
tors. eta vs tors. theta energy: -46.097
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -462.597659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.597659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.921367 (E_RNA)
where:
Base-Base interactions energy: -344.818
where: short stacking energy: -125.578
Base-Backbone interact. energy: 0.352
local terms energy: -121.455500
where:
bonds (distance) C4'-P energy: -23.273
bonds (distance) P-C4' energy: -28.601
flat angles C4'-P-C4' energy: -25.326
flat angles P-C4'-P energy: -11.811
tors. eta vs tors. theta energy: -32.444
Dist. restrs. and SS energy: 3.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -474.966255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.966255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.794402 (E_RNA)
where:
Base-Base interactions energy: -340.829
where: short stacking energy: -132.412
Base-Backbone interact. energy: 0.029
local terms energy: -134.994491
where:
bonds (distance) C4'-P energy: -25.004
bonds (distance) P-C4' energy: -20.007
flat angles C4'-P-C4' energy: -32.452
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -37.309
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -423.168553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.168553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.742213 (E_RNA)
where:
Base-Base interactions energy: -296.365
where: short stacking energy: -107.509
Base-Backbone interact. energy: -0.392
local terms energy: -129.985065
where:
bonds (distance) C4'-P energy: -26.285
bonds (distance) P-C4' energy: -26.527
flat angles C4'-P-C4' energy: -22.787
flat angles P-C4'-P energy: -25.472
tors. eta vs tors. theta energy: -28.914
Dist. restrs. and SS energy: 3.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -463.035619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.035619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.483739 (E_RNA)
where:
Base-Base interactions energy: -333.854
where: short stacking energy: -127.142
Base-Backbone interact. energy: 1.834
local terms energy: -132.463375
where:
bonds (distance) C4'-P energy: -25.764
bonds (distance) P-C4' energy: -27.943
flat angles C4'-P-C4' energy: -26.458
flat angles P-C4'-P energy: -16.462
tors. eta vs tors. theta energy: -35.836
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -412.579198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.579198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.256334 (E_RNA)
where:
Base-Base interactions energy: -295.768
where: short stacking energy: -104.393
Base-Backbone interact. energy: 0.722
local terms energy: -121.210627
where:
bonds (distance) C4'-P energy: -21.839
bonds (distance) P-C4' energy: -33.363
flat angles C4'-P-C4' energy: -16.593
flat angles P-C4'-P energy: -17.165
tors. eta vs tors. theta energy: -32.251
Dist. restrs. and SS energy: 3.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -432.858873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.858873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.874024 (E_RNA)
where:
Base-Base interactions energy: -320.810
where: short stacking energy: -116.793
Base-Backbone interact. energy: 1.921
local terms energy: -114.985038
where:
bonds (distance) C4'-P energy: -19.730
bonds (distance) P-C4' energy: -20.602
flat angles C4'-P-C4' energy: -26.362
flat angles P-C4'-P energy: -16.689
tors. eta vs tors. theta energy: -31.602
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -546.892671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.892671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.501901 (E_RNA)
where:
Base-Base interactions energy: -388.308
where: short stacking energy: -155.083
Base-Backbone interact. energy: -0.593
local terms energy: -158.600837
where:
bonds (distance) C4'-P energy: -27.750
bonds (distance) P-C4' energy: -24.049
flat angles C4'-P-C4' energy: -29.291
flat angles P-C4'-P energy: -25.500
tors. eta vs tors. theta energy: -52.011
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: 2, replica: 5
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -536.091832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.091832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.673612 (E_RNA)
where:
Base-Base interactions energy: -382.647
where: short stacking energy: -157.088
Base-Backbone interact. energy: -0.018
local terms energy: -154.009222
where:
bonds (distance) C4'-P energy: -29.062
bonds (distance) P-C4' energy: -26.323
flat angles C4'-P-C4' energy: -33.805
flat angles P-C4'-P energy: -17.130
tors. eta vs tors. theta energy: -47.689
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -505.858145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.858145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.223002 (E_RNA)
where:
Base-Base interactions energy: -354.736
where: short stacking energy: -132.392
Base-Backbone interact. energy: -0.142
local terms energy: -151.344817
where:
bonds (distance) C4'-P energy: -27.916
bonds (distance) P-C4' energy: -26.111
flat angles C4'-P-C4' energy: -32.778
flat angles P-C4'-P energy: -24.130
tors. eta vs tors. theta energy: -40.411
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: 3
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -502.146800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.146800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.651576 (E_RNA)
where:
Base-Base interactions energy: -363.531
where: short stacking energy: -136.492
Base-Backbone interact. energy: -0.089
local terms energy: -139.524396
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -25.942
flat angles C4'-P-C4' energy: -24.704
flat angles P-C4'-P energy: -22.433
tors. eta vs tors. theta energy: -38.468
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -477.432126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.432126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.159372 (E_RNA)
where:
Base-Base interactions energy: -339.075
where: short stacking energy: -119.664
Base-Backbone interact. energy: 2.476
local terms energy: -141.560134
where:
bonds (distance) C4'-P energy: -23.718
bonds (distance) P-C4' energy: -29.236
flat angles C4'-P-C4' energy: -30.636
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -37.078
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -457.937884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.937884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.142766 (E_RNA)
where:
Base-Base interactions energy: -324.598
where: short stacking energy: -116.647
Base-Backbone interact. energy: 2.181
local terms energy: -136.725867
where:
bonds (distance) C4'-P energy: -24.953
bonds (distance) P-C4' energy: -26.629
flat angles C4'-P-C4' energy: -29.159
flat angles P-C4'-P energy: -20.844
tors. eta vs tors. theta energy: -35.141
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -469.291882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.291882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.028030 (E_RNA)
where:
Base-Base interactions energy: -340.301
where: short stacking energy: -127.560
Base-Backbone interact. energy: 0.009
local terms energy: -130.255293
where:
bonds (distance) C4'-P energy: -18.216
bonds (distance) P-C4' energy: -23.705
flat angles C4'-P-C4' energy: -29.389
flat angles P-C4'-P energy: -19.385
tors. eta vs tors. theta energy: -39.561
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -432.152084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.152084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.367533 (E_RNA)
where:
Base-Base interactions energy: -302.044
where: short stacking energy: -108.227
Base-Backbone interact. energy: 3.550
local terms energy: -134.873766
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -21.733
flat angles C4'-P-C4' energy: -30.141
flat angles P-C4'-P energy: -22.653
tors. eta vs tors. theta energy: -35.863
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -464.896282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.896282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.025219 (E_RNA)
where:
Base-Base interactions energy: -326.143
where: short stacking energy: -125.940
Base-Backbone interact. energy: -1.191
local terms energy: -137.690665
where:
bonds (distance) C4'-P energy: -27.578
bonds (distance) P-C4' energy: -23.043
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -21.057
tors. eta vs tors. theta energy: -35.237
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: 40
Temperature: 1.350000
Total energy: -404.535714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.535714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.804728 (E_RNA)
where:
Base-Base interactions energy: -293.400
where: short stacking energy: -104.378
Base-Backbone interact. energy: 0.579
local terms energy: -113.983599
where:
bonds (distance) C4'-P energy: -21.578
bonds (distance) P-C4' energy: -22.551
flat angles C4'-P-C4' energy: -23.575
flat angles P-C4'-P energy: -14.006
tors. eta vs tors. theta energy: -32.273
Dist. restrs. and SS energy: 2.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -547.894735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.894735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.236455 (E_RNA)
where:
Base-Base interactions energy: -390.549
where: short stacking energy: -160.393
Base-Backbone interact. energy: -0.001
local terms energy: -157.686591
where:
bonds (distance) C4'-P energy: -23.468
bonds (distance) P-C4' energy: -26.591
flat angles C4'-P-C4' energy: -33.490
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -50.583
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -523.928161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.928161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.085175 (E_RNA)
where:
Base-Base interactions energy: -372.716
where: short stacking energy: -143.558
Base-Backbone interact. energy: -0.189
local terms energy: -151.335976
where:
bonds (distance) C4'-P energy: -27.252
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -28.663
flat angles P-C4'-P energy: -20.587
tors. eta vs tors. theta energy: -44.207
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -532.468826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.468826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.921598 (E_RNA)
where:
Base-Base interactions energy: -378.440
where: short stacking energy: -148.348
Base-Backbone interact. energy: -0.020
local terms energy: -154.711117
where:
bonds (distance) C4'-P energy: -20.686
bonds (distance) P-C4' energy: -29.079
flat angles C4'-P-C4' energy: -33.480
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -48.592
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -499.050974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.050974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.716532 (E_RNA)
where:
Base-Base interactions energy: -363.799
where: short stacking energy: -139.740
Base-Backbone interact. energy: 0.422
local terms energy: -136.339555
where:
bonds (distance) C4'-P energy: -22.265
bonds (distance) P-C4' energy: -20.820
flat angles C4'-P-C4' energy: -27.882
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -42.833
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -495.855335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.855335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.506769 (E_RNA)
where:
Base-Base interactions energy: -366.822
where: short stacking energy: -138.053
Base-Backbone interact. energy: -0.917
local terms energy: -129.768226
where:
bonds (distance) C4'-P energy: -25.165
bonds (distance) P-C4' energy: -18.255
flat angles C4'-P-C4' energy: -27.001
flat angles P-C4'-P energy: -20.236
tors. eta vs tors. theta energy: -39.111
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -477.431752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.431752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.264515 (E_RNA)
where:
Base-Base interactions energy: -350.029
where: short stacking energy: -124.432
Base-Backbone interact. energy: 2.392
local terms energy: -130.627720
where:
bonds (distance) C4'-P energy: -23.892
bonds (distance) P-C4' energy: -25.891
flat angles C4'-P-C4' energy: -30.378
flat angles P-C4'-P energy: -16.175
tors. eta vs tors. theta energy: -34.292
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -479.862998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.862998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.459220 (E_RNA)
where:
Base-Base interactions energy: -349.412
where: short stacking energy: -135.919
Base-Backbone interact. energy: -0.553
local terms energy: -134.617622
where:
bonds (distance) C4'-P energy: -21.540
bonds (distance) P-C4' energy: -24.022
flat angles C4'-P-C4' energy: -31.699
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -37.230
Dist. restrs. and SS energy: 3.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -480.749973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.749973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.247836 (E_RNA)
where:
Base-Base interactions energy: -333.695
where: short stacking energy: -122.370
Base-Backbone interact. energy: -0.024
local terms energy: -149.529210
where:
bonds (distance) C4'-P energy: -26.680
bonds (distance) P-C4' energy: -27.205
flat angles C4'-P-C4' energy: -31.453
flat angles P-C4'-P energy: -25.492
tors. eta vs tors. theta energy: -38.699
Dist. restrs. and SS energy: 2.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -409.869113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.869113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.986067 (E_RNA)
where:
Base-Base interactions energy: -293.849
where: short stacking energy: -105.445
Base-Backbone interact. energy: 0.411
local terms energy: -118.548096
where:
bonds (distance) C4'-P energy: -20.217
bonds (distance) P-C4' energy: -28.328
flat angles C4'-P-C4' energy: -25.088
flat angles P-C4'-P energy: -14.145
tors. eta vs tors. theta energy: -30.771
Dist. restrs. and SS energy: 2.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -397.472425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.472425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.083531 (E_RNA)
where:
Base-Base interactions energy: -280.983
where: short stacking energy: -95.158
Base-Backbone interact. energy: -0.597
local terms energy: -118.504076
where:
bonds (distance) C4'-P energy: -24.347
bonds (distance) P-C4' energy: -28.118
flat angles C4'-P-C4' energy: -20.927
flat angles P-C4'-P energy: -18.494
tors. eta vs tors. theta energy: -26.617
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -552.374322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.374322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.674908 (E_RNA)
where:
Base-Base interactions energy: -394.320
where: short stacking energy: -153.146
Base-Backbone interact. energy: -0.005
local terms energy: -158.349795
where:
bonds (distance) C4'-P energy: -30.172
bonds (distance) P-C4' energy: -27.287
flat angles C4'-P-C4' energy: -27.822
flat angles P-C4'-P energy: -21.414
tors. eta vs tors. theta energy: -51.654
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: 2, replica: 1
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -522.173208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.173208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.705809 (E_RNA)
where:
Base-Base interactions energy: -369.460
where: short stacking energy: -143.036
Base-Backbone interact. energy: -0.522
local terms energy: -152.800336
where:
bonds (distance) C4'-P energy: -29.078
bonds (distance) P-C4' energy: -28.327
flat angles C4'-P-C4' energy: -28.774
flat angles P-C4'-P energy: -23.386
tors. eta vs tors. theta energy: -43.235
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -516.898982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.898982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.197525 (E_RNA)
where:
Base-Base interactions energy: -374.755
where: short stacking energy: -141.347
Base-Backbone interact. energy: -0.041
local terms energy: -142.401958
where:
bonds (distance) C4'-P energy: -23.213
bonds (distance) P-C4' energy: -23.455
flat angles C4'-P-C4' energy: -31.546
flat angles P-C4'-P energy: -17.362
tors. eta vs tors. theta energy: -46.826
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: 5
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -529.588530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.588530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.729798 (E_RNA)
where:
Base-Base interactions energy: -378.840
where: short stacking energy: -146.469
Base-Backbone interact. energy: -0.080
local terms energy: -151.832723
where:
bonds (distance) C4'-P energy: -29.182
bonds (distance) P-C4' energy: -27.210
flat angles C4'-P-C4' energy: -29.847
flat angles P-C4'-P energy: -21.949
tors. eta vs tors. theta energy: -43.643
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -484.271205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.271205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.591860 (E_RNA)
where:
Base-Base interactions energy: -355.906
where: short stacking energy: -133.160
Base-Backbone interact. energy: -1.011
local terms energy: -128.675528
where:
bonds (distance) C4'-P energy: -17.556
bonds (distance) P-C4' energy: -29.130
flat angles C4'-P-C4' energy: -26.808
flat angles P-C4'-P energy: -16.605
tors. eta vs tors. theta energy: -38.576
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -493.181820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.181820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.565567 (E_RNA)
where:
Base-Base interactions energy: -356.334
where: short stacking energy: -128.564
Base-Backbone interact. energy: 0.398
local terms energy: -137.629854
where:
bonds (distance) C4'-P energy: -22.676
bonds (distance) P-C4' energy: -29.540
flat angles C4'-P-C4' energy: -29.664
flat angles P-C4'-P energy: -18.409
tors. eta vs tors. theta energy: -37.340
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -480.233742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.233742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.371784 (E_RNA)
where:
Base-Base interactions energy: -345.585
where: short stacking energy: -131.281
Base-Backbone interact. energy: -0.306
local terms energy: -135.170585
where:
bonds (distance) C4'-P energy: -20.943
bonds (distance) P-C4' energy: -25.556
flat angles C4'-P-C4' energy: -26.903
flat angles P-C4'-P energy: -20.189
tors. eta vs tors. theta energy: -41.579
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -470.393253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.393253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.580710 (E_RNA)
where:
Base-Base interactions energy: -353.261
where: short stacking energy: -132.833
Base-Backbone interact. energy: -0.076
local terms energy: -117.602919
where:
bonds (distance) C4'-P energy: -18.165
bonds (distance) P-C4' energy: -28.571
flat angles C4'-P-C4' energy: -19.147
flat angles P-C4'-P energy: -13.457
tors. eta vs tors. theta energy: -38.262
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -412.984128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.984128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.376202 (E_RNA)
where:
Base-Base interactions energy: -299.969
where: short stacking energy: -102.322
Base-Backbone interact. energy: 2.356
local terms energy: -118.762383
where:
bonds (distance) C4'-P energy: -23.204
bonds (distance) P-C4' energy: -22.701
flat angles C4'-P-C4' energy: -19.750
flat angles P-C4'-P energy: -16.572
tors. eta vs tors. theta energy: -36.535
Dist. restrs. and SS energy: 3.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -375.423138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.423138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.668890 (E_RNA)
where:
Base-Base interactions energy: -266.980
where: short stacking energy: -92.059
Base-Backbone interact. energy: -0.248
local terms energy: -110.441370
where:
bonds (distance) C4'-P energy: -15.691
bonds (distance) P-C4' energy: -21.974
flat angles C4'-P-C4' energy: -23.496
flat angles P-C4'-P energy: -24.006
tors. eta vs tors. theta energy: -25.274
Dist. restrs. and SS energy: 2.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -547.834664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.834664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.903467 (E_RNA)
where:
Base-Base interactions energy: -396.370
where: short stacking energy: -154.683
Base-Backbone interact. energy: -0.002
local terms energy: -151.531526
where:
bonds (distance) C4'-P energy: -24.316
bonds (distance) P-C4' energy: -23.543
flat angles C4'-P-C4' energy: -30.153
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -49.992
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: 3
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -535.369988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.369988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.657802 (E_RNA)
where:
Base-Base interactions energy: -379.763
where: short stacking energy: -147.772
Base-Backbone interact. energy: -0.004
local terms energy: -155.890772
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -29.088
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -23.800
tors. eta vs tors. theta energy: -44.550
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: 1
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -519.423502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.423502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.607160 (E_RNA)
where:
Base-Base interactions energy: -375.010
where: short stacking energy: -146.941
Base-Backbone interact. energy: -0.246
local terms energy: -144.443717
where:
bonds (distance) C4'-P energy: -20.180
bonds (distance) P-C4' energy: -24.634
flat angles C4'-P-C4' energy: -32.039
flat angles P-C4'-P energy: -21.666
tors. eta vs tors. theta energy: -45.926
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -522.800530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.800530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.119280 (E_RNA)
where:
Base-Base interactions energy: -369.833
where: short stacking energy: -141.125
Base-Backbone interact. energy: -0.005
local terms energy: -153.281165
where:
bonds (distance) C4'-P energy: -24.049
bonds (distance) P-C4' energy: -28.806
flat angles C4'-P-C4' energy: -32.577
flat angles P-C4'-P energy: -19.740
tors. eta vs tors. theta energy: -48.109
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: 7
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -481.138877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.138877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.387077 (E_RNA)
where:
Base-Base interactions energy: -352.010
where: short stacking energy: -132.045
Base-Backbone interact. energy: 0.423
local terms energy: -130.800153
where:
bonds (distance) C4'-P energy: -18.241
bonds (distance) P-C4' energy: -22.945
flat angles C4'-P-C4' energy: -29.835
flat angles P-C4'-P energy: -21.039
tors. eta vs tors. theta energy: -38.740
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -493.321194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.321194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.431258 (E_RNA)
where:
Base-Base interactions energy: -347.105
where: short stacking energy: -127.799
Base-Backbone interact. energy: -0.275
local terms energy: -146.677844
where:
bonds (distance) C4'-P energy: -27.068
bonds (distance) P-C4' energy: -25.839
flat angles C4'-P-C4' energy: -27.570
flat angles P-C4'-P energy: -24.672
tors. eta vs tors. theta energy: -41.529
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -478.344584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.344584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.264581 (E_RNA)
where:
Base-Base interactions energy: -353.055
where: short stacking energy: -130.794
Base-Backbone interact. energy: 0.838
local terms energy: -127.047094
where:
bonds (distance) C4'-P energy: -18.730
bonds (distance) P-C4' energy: -25.690
flat angles C4'-P-C4' energy: -28.835
flat angles P-C4'-P energy: -19.353
tors. eta vs tors. theta energy: -34.440
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -458.167113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.167113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.077077 (E_RNA)
where:
Base-Base interactions energy: -337.779
where: short stacking energy: -122.520
Base-Backbone interact. energy: 1.091
local terms energy: -123.323849
where:
bonds (distance) C4'-P energy: -22.667
bonds (distance) P-C4' energy: -19.650
flat angles C4'-P-C4' energy: -23.981
flat angles P-C4'-P energy: -23.703
tors. eta vs tors. theta energy: -33.322
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -400.670727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.670727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.812923 (E_RNA)
where:
Base-Base interactions energy: -290.133
where: short stacking energy: -96.541
Base-Backbone interact. energy: -0.264
local terms energy: -112.416165
where:
bonds (distance) C4'-P energy: -21.846
bonds (distance) P-C4' energy: -25.260
flat angles C4'-P-C4' energy: -25.066
flat angles P-C4'-P energy: -15.633
tors. eta vs tors. theta energy: -24.611
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -366.969803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.969803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.434315 (E_RNA)
where:
Base-Base interactions energy: -264.609
where: short stacking energy: -99.567
Base-Backbone interact. energy: -0.309
local terms energy: -108.515669
where:
bonds (distance) C4'-P energy: -21.850
bonds (distance) P-C4' energy: -23.367
flat angles C4'-P-C4' energy: -24.021
flat angles P-C4'-P energy: -15.724
tors. eta vs tors. theta energy: -23.554
Dist. restrs. and SS energy: 6.465 (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: 6
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -555.305170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.305170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.711202 (E_RNA)
where:
Base-Base interactions energy: -393.398
where: short stacking energy: -153.986
Base-Backbone interact. energy: -0.002
local terms energy: -162.310907
where:
bonds (distance) C4'-P energy: -25.237
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -34.668
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -48.639
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -540.725540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.725540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.093292 (E_RNA)
where:
Base-Base interactions energy: -382.667
where: short stacking energy: -148.432
Base-Backbone interact. energy: -0.002
local terms energy: -158.552285
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -25.234
flat angles C4'-P-C4' energy: -29.585
flat angles P-C4'-P energy: -27.539
tors. eta vs tors. theta energy: -48.311
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -529.998724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.998724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.300034 (E_RNA)
where:
Base-Base interactions energy: -378.574
where: short stacking energy: -147.111
Base-Backbone interact. energy: -0.042
local terms energy: -151.684208
where:
bonds (distance) C4'-P energy: -22.302
bonds (distance) P-C4' energy: -27.967
flat angles C4'-P-C4' energy: -35.129
flat angles P-C4'-P energy: -17.702
tors. eta vs tors. theta energy: -48.584
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: 1
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -505.553934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.553934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.794098 (E_RNA)
where:
Base-Base interactions energy: -364.109
where: short stacking energy: -142.709
Base-Backbone interact. energy: -0.201
local terms energy: -143.084005
where:
bonds (distance) C4'-P energy: -20.562
bonds (distance) P-C4' energy: -27.002
flat angles C4'-P-C4' energy: -29.052
flat angles P-C4'-P energy: -21.905
tors. eta vs tors. theta energy: -44.562
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -472.399278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.399278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.761417 (E_RNA)
where:
Base-Base interactions energy: -342.864
where: short stacking energy: -126.913
Base-Backbone interact. energy: -0.764
local terms energy: -130.133514
where:
bonds (distance) C4'-P energy: -21.882
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -28.459
flat angles P-C4'-P energy: -19.103
tors. eta vs tors. theta energy: -33.814
Dist. restrs. and SS energy: 1.362 (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: 9
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -456.785712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.785712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.436167 (E_RNA)
where:
Base-Base interactions energy: -339.802
where: short stacking energy: -125.862
Base-Backbone interact. energy: -0.284
local terms energy: -117.349767
where:
bonds (distance) C4'-P energy: -17.903
bonds (distance) P-C4' energy: -24.542
flat angles C4'-P-C4' energy: -18.245
flat angles P-C4'-P energy: -17.900
tors. eta vs tors. theta energy: -38.759
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -478.060955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.060955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.877396 (E_RNA)
where:
Base-Base interactions energy: -341.189
where: short stacking energy: -124.892
Base-Backbone interact. energy: 2.501
local terms energy: -140.189436
where:
bonds (distance) C4'-P energy: -29.169
bonds (distance) P-C4' energy: -25.520
flat angles C4'-P-C4' energy: -28.200
flat angles P-C4'-P energy: -20.583
tors. eta vs tors. theta energy: -36.717
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: 4
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -468.187617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.187617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.838289 (E_RNA)
where:
Base-Base interactions energy: -358.735
where: short stacking energy: -125.496
Base-Backbone interact. energy: 6.240
local terms energy: -116.342553
where:
bonds (distance) C4'-P energy: -23.210
bonds (distance) P-C4' energy: -16.223
flat angles C4'-P-C4' energy: -24.393
flat angles P-C4'-P energy: -17.757
tors. eta vs tors. theta energy: -34.759
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -402.755855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.755855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.607170 (E_RNA)
where:
Base-Base interactions energy: -289.372
where: short stacking energy: -103.299
Base-Backbone interact. energy: 5.354
local terms energy: -121.589654
where:
bonds (distance) C4'-P energy: -24.375
bonds (distance) P-C4' energy: -28.716
flat angles C4'-P-C4' energy: -23.819
flat angles P-C4'-P energy: -20.686
tors. eta vs tors. theta energy: -23.994
Dist. restrs. and SS energy: 2.851 (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: 8
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -406.907068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.907068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.617121 (E_RNA)
where:
Base-Base interactions energy: -288.568
where: short stacking energy: -110.113
Base-Backbone interact. energy: -0.278
local terms energy: -119.771621
where:
bonds (distance) C4'-P energy: -26.077
bonds (distance) P-C4' energy: -18.668
flat angles C4'-P-C4' energy: -25.709
flat angles P-C4'-P energy: -18.754
tors. eta vs tors. theta energy: -30.564
Dist. restrs. and SS energy: 1.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -551.042394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.042394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.180100 (E_RNA)
where:
Base-Base interactions energy: -388.608
where: short stacking energy: -152.878
Base-Backbone interact. energy: -0.218
local terms energy: -162.353306
where:
bonds (distance) C4'-P energy: -30.101
bonds (distance) P-C4' energy: -31.713
flat angles C4'-P-C4' energy: -24.895
flat angles P-C4'-P energy: -24.752
tors. eta vs tors. theta energy: -50.892
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: 3
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -544.229046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.229046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.524062 (E_RNA)
where:
Base-Base interactions energy: -383.917
where: short stacking energy: -148.498
Base-Backbone interact. energy: -0.158
local terms energy: -160.577271
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -29.657
flat angles C4'-P-C4' energy: -29.303
flat angles P-C4'-P energy: -26.917
tors. eta vs tors. theta energy: -46.449
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -532.158557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.158557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.467150 (E_RNA)
where:
Base-Base interactions energy: -374.231
where: short stacking energy: -148.797
Base-Backbone interact. energy: -0.119
local terms energy: -158.117406
where:
bonds (distance) C4'-P energy: -26.440
bonds (distance) P-C4' energy: -29.146
flat angles C4'-P-C4' energy: -31.607
flat angles P-C4'-P energy: -24.086
tors. eta vs tors. theta energy: -46.839
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: 7
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -493.415471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.415471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.132027 (E_RNA)
where:
Base-Base interactions energy: -370.338
where: short stacking energy: -137.968
Base-Backbone interact. energy: -0.087
local terms energy: -123.707400
where:
bonds (distance) C4'-P energy: -23.853
bonds (distance) P-C4' energy: -22.672
flat angles C4'-P-C4' energy: -22.174
flat angles P-C4'-P energy: -16.883
tors. eta vs tors. theta energy: -38.126
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: 5, replica: 1
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -500.353392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.353392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.905934 (E_RNA)
where:
Base-Base interactions energy: -351.815
where: short stacking energy: -135.646
Base-Backbone interact. energy: -0.060
local terms energy: -149.618076
where:
bonds (distance) C4'-P energy: -31.312
bonds (distance) P-C4' energy: -23.801
flat angles C4'-P-C4' energy: -28.098
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -43.504
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -480.339928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.339928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.315445 (E_RNA)
where:
Base-Base interactions energy: -344.774
where: short stacking energy: -131.498
Base-Backbone interact. energy: -0.071
local terms energy: -136.470276
where:
bonds (distance) C4'-P energy: -22.504
bonds (distance) P-C4' energy: -29.886
flat angles C4'-P-C4' energy: -26.120
flat angles P-C4'-P energy: -18.276
tors. eta vs tors. theta energy: -39.685
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -462.977900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.977900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.877974 (E_RNA)
where:
Base-Base interactions energy: -328.692
where: short stacking energy: -120.959
Base-Backbone interact. energy: -0.209
local terms energy: -134.977266
where:
bonds (distance) C4'-P energy: -19.221
bonds (distance) P-C4' energy: -32.170
flat angles C4'-P-C4' energy: -23.663
flat angles P-C4'-P energy: -17.254
tors. eta vs tors. theta energy: -42.669
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: 8, replica: 4
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -470.792241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.792241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.148942 (E_RNA)
where:
Base-Base interactions energy: -356.865
where: short stacking energy: -125.927
Base-Backbone interact. energy: -0.182
local terms energy: -115.102549
where:
bonds (distance) C4'-P energy: -17.924
bonds (distance) P-C4' energy: -19.322
flat angles C4'-P-C4' energy: -25.614
flat angles P-C4'-P energy: -13.399
tors. eta vs tors. theta energy: -38.843
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: 9, replica: 2
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -392.823078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.823078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.871656 (E_RNA)
where:
Base-Base interactions energy: -283.271
where: short stacking energy: -107.582
Base-Backbone interact. energy: -1.006
local terms energy: -114.594651
where:
bonds (distance) C4'-P energy: -19.739
bonds (distance) P-C4' energy: -28.183
flat angles C4'-P-C4' energy: -15.115
flat angles P-C4'-P energy: -17.949
tors. eta vs tors. theta energy: -33.609
Dist. restrs. and SS energy: 6.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -399.448571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.448571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.839141 (E_RNA)
where:
Base-Base interactions energy: -286.399
where: short stacking energy: -102.532
Base-Backbone interact. energy: -0.746
local terms energy: -118.693463
where:
bonds (distance) C4'-P energy: -20.008
bonds (distance) P-C4' energy: -30.003
flat angles C4'-P-C4' energy: -26.240
flat angles P-C4'-P energy: -18.546
tors. eta vs tors. theta energy: -23.896
Dist. restrs. and SS energy: 6.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -543.419070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.419070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.832448 (E_RNA)
where:
Base-Base interactions energy: -379.016
where: short stacking energy: -151.208
Base-Backbone interact. energy: -0.004
local terms energy: -164.811618
where:
bonds (distance) C4'-P energy: -30.031
bonds (distance) P-C4' energy: -29.131
flat angles C4'-P-C4' energy: -30.362
flat angles P-C4'-P energy: -26.018
tors. eta vs tors. theta energy: -49.270
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: 2, replica: 3
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -545.368696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.368696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.779577 (E_RNA)
where:
Base-Base interactions energy: -381.226
where: short stacking energy: -148.467
Base-Backbone interact. energy: -0.028
local terms energy: -164.768733
where:
bonds (distance) C4'-P energy: -27.629
bonds (distance) P-C4' energy: -32.225
flat angles C4'-P-C4' energy: -34.048
flat angles P-C4'-P energy: -24.276
tors. eta vs tors. theta energy: -46.591
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -526.143874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.143874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.794878 (E_RNA)
where:
Base-Base interactions energy: -378.179
where: short stacking energy: -143.891
Base-Backbone interact. energy: -0.295
local terms energy: -148.321401
where:
bonds (distance) C4'-P energy: -22.705
bonds (distance) P-C4' energy: -32.806
flat angles C4'-P-C4' energy: -30.225
flat angles P-C4'-P energy: -16.732
tors. eta vs tors. theta energy: -45.854
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: 4, replica: 7
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -470.160062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.160062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.515453 (E_RNA)
where:
Base-Base interactions energy: -347.760
where: short stacking energy: -124.090
Base-Backbone interact. energy: -1.388
local terms energy: -121.368028
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -23.721
flat angles C4'-P-C4' energy: -20.141
flat angles P-C4'-P energy: -20.106
tors. eta vs tors. theta energy: -30.362
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -513.355749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.355749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.527199 (E_RNA)
where:
Base-Base interactions energy: -363.777
where: short stacking energy: -135.459
Base-Backbone interact. energy: -0.002
local terms energy: -151.566587
where:
bonds (distance) C4'-P energy: -29.411
bonds (distance) P-C4' energy: -28.532
flat angles C4'-P-C4' energy: -28.518
flat angles P-C4'-P energy: -18.512
tors. eta vs tors. theta energy: -46.594
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -491.493089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.493089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.312875 (E_RNA)
where:
Base-Base interactions energy: -355.173
where: short stacking energy: -138.667
Base-Backbone interact. energy: -0.020
local terms energy: -137.119847
where:
bonds (distance) C4'-P energy: -20.504
bonds (distance) P-C4' energy: -27.379
flat angles C4'-P-C4' energy: -26.529
flat angles P-C4'-P energy: -22.683
tors. eta vs tors. theta energy: -40.024
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -472.455439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.455439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.804374 (E_RNA)
where:
Base-Base interactions energy: -344.980
where: short stacking energy: -130.550
Base-Backbone interact. energy: -0.353
local terms energy: -127.471266
where:
bonds (distance) C4'-P energy: -17.572
bonds (distance) P-C4' energy: -22.920
flat angles C4'-P-C4' energy: -28.532
flat angles P-C4'-P energy: -22.316
tors. eta vs tors. theta energy: -36.130
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: 4
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -452.686340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.686340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.984045 (E_RNA)
where:
Base-Base interactions energy: -338.978
where: short stacking energy: -125.966
Base-Backbone interact. energy: 0.804
local terms energy: -115.810748
where:
bonds (distance) C4'-P energy: -20.865
bonds (distance) P-C4' energy: -18.649
flat angles C4'-P-C4' energy: -27.589
flat angles P-C4'-P energy: -13.077
tors. eta vs tors. theta energy: -35.631
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -423.844204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.844204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.045049 (E_RNA)
where:
Base-Base interactions energy: -297.744
where: short stacking energy: -105.362
Base-Backbone interact. energy: 0.867
local terms energy: -129.168334
where:
bonds (distance) C4'-P energy: -21.213
bonds (distance) P-C4' energy: -21.498
flat angles C4'-P-C4' energy: -31.684
flat angles P-C4'-P energy: -18.988
tors. eta vs tors. theta energy: -35.786
Dist. restrs. and SS energy: 2.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -381.165205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.165205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.091003 (E_RNA)
where:
Base-Base interactions energy: -271.781
where: short stacking energy: -100.823
Base-Backbone interact. energy: 1.103
local terms energy: -113.412957
where:
bonds (distance) C4'-P energy: -19.914
bonds (distance) P-C4' energy: -23.839
flat angles C4'-P-C4' energy: -21.432
flat angles P-C4'-P energy: -14.648
tors. eta vs tors. theta energy: -33.581
Dist. restrs. and SS energy: 2.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -550.086545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.086545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.373456 (E_RNA)
where:
Base-Base interactions energy: -391.729
where: short stacking energy: -151.993
Base-Backbone interact. energy: -0.011
local terms energy: -158.862822
where:
bonds (distance) C4'-P energy: -30.325
bonds (distance) P-C4' energy: -29.138
flat angles C4'-P-C4' energy: -29.320
flat angles P-C4'-P energy: -20.412
tors. eta vs tors. theta energy: -49.669
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -537.554353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.554353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.117535 (E_RNA)
where:
Base-Base interactions energy: -374.109
where: short stacking energy: -148.628
Base-Backbone interact. energy: -0.026
local terms energy: -164.908552
where:
bonds (distance) C4'-P energy: -28.199
bonds (distance) P-C4' energy: -34.927
flat angles C4'-P-C4' energy: -31.351
flat angles P-C4'-P energy: -24.781
tors. eta vs tors. theta energy: -45.650
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -512.559054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.559054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.700402 (E_RNA)
where:
Base-Base interactions energy: -374.799
where: short stacking energy: -141.654
Base-Backbone interact. energy: -0.591
local terms energy: -137.310097
where:
bonds (distance) C4'-P energy: -23.887
bonds (distance) P-C4' energy: -10.441
flat angles C4'-P-C4' energy: -31.629
flat angles P-C4'-P energy: -25.651
tors. eta vs tors. theta energy: -45.703
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: 1
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -511.412117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.412117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.990284 (E_RNA)
where:
Base-Base interactions energy: -371.355
where: short stacking energy: -142.162
Base-Backbone interact. energy: -0.014
local terms energy: -140.621079
where:
bonds (distance) C4'-P energy: -25.244
bonds (distance) P-C4' energy: -25.611
flat angles C4'-P-C4' energy: -31.226
flat angles P-C4'-P energy: -13.685
tors. eta vs tors. theta energy: -44.854
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: 5, replica: 7
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -468.332466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.332466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.430073 (E_RNA)
where:
Base-Base interactions energy: -340.942
where: short stacking energy: -126.771
Base-Backbone interact. energy: -1.080
local terms energy: -127.408640
where:
bonds (distance) C4'-P energy: -21.784
bonds (distance) P-C4' energy: -28.891
flat angles C4'-P-C4' energy: -27.255
flat angles P-C4'-P energy: -18.490
tors. eta vs tors. theta energy: -30.988
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -488.749522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.749522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.725465 (E_RNA)
where:
Base-Base interactions energy: -350.826
where: short stacking energy: -134.072
Base-Backbone interact. energy: -0.406
local terms energy: -138.493593
where:
bonds (distance) C4'-P energy: -20.721
bonds (distance) P-C4' energy: -31.042
flat angles C4'-P-C4' energy: -31.398
flat angles P-C4'-P energy: -17.433
tors. eta vs tors. theta energy: -37.901
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -476.970668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.970668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.564868 (E_RNA)
where:
Base-Base interactions energy: -344.416
where: short stacking energy: -131.775
Base-Backbone interact. energy: -0.494
local terms energy: -132.654301
where:
bonds (distance) C4'-P energy: -20.142
bonds (distance) P-C4' energy: -16.137
flat angles C4'-P-C4' energy: -31.201
flat angles P-C4'-P energy: -18.971
tors. eta vs tors. theta energy: -46.202
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: 8, replica: 4
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -469.742729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.742729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.035170 (E_RNA)
where:
Base-Base interactions energy: -343.086
where: short stacking energy: -130.435
Base-Backbone interact. energy: -0.067
local terms energy: -126.882435
where:
bonds (distance) C4'-P energy: -24.959
bonds (distance) P-C4' energy: -30.052
flat angles C4'-P-C4' energy: -22.111
flat angles P-C4'-P energy: -11.400
tors. eta vs tors. theta energy: -38.360
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: 9, replica: 8
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -394.060225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.060225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.853200 (E_RNA)
where:
Base-Base interactions energy: -287.211
where: short stacking energy: -108.597
Base-Backbone interact. energy: 1.984
local terms energy: -117.454724
where:
bonds (distance) C4'-P energy: -22.568
bonds (distance) P-C4' energy: -18.656
flat angles C4'-P-C4' energy: -28.827
flat angles P-C4'-P energy: -15.318
tors. eta vs tors. theta energy: -32.085
Dist. restrs. and SS energy: 7.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -381.521283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.521283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.047562 (E_RNA)
where:
Base-Base interactions energy: -276.268
where: short stacking energy: -103.357
Base-Backbone interact. energy: -0.068
local terms energy: -110.711167
where:
bonds (distance) C4'-P energy: -19.130
bonds (distance) P-C4' energy: -23.552
flat angles C4'-P-C4' energy: -25.168
flat angles P-C4'-P energy: -13.976
tors. eta vs tors. theta energy: -28.885
Dist. restrs. and SS energy: 5.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -545.145277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.145277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.351903 (E_RNA)
where:
Base-Base interactions energy: -389.583
where: short stacking energy: -146.545
Base-Backbone interact. energy: -0.002
local terms energy: -156.909120
where:
bonds (distance) C4'-P energy: -28.175
bonds (distance) P-C4' energy: -26.540
flat angles C4'-P-C4' energy: -30.924
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -49.889
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -532.333763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.333763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.718590 (E_RNA)
where:
Base-Base interactions energy: -380.306
where: short stacking energy: -146.290
Base-Backbone interact. energy: -0.126
local terms energy: -152.354118
where:
bonds (distance) C4'-P energy: -31.278
bonds (distance) P-C4' energy: -22.898
flat angles C4'-P-C4' energy: -26.921
flat angles P-C4'-P energy: -25.130
tors. eta vs tors. theta energy: -46.126
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -537.978944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.978944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.192225 (E_RNA)
where:
Base-Base interactions energy: -376.664
where: short stacking energy: -150.817
Base-Backbone interact. energy: -0.023
local terms energy: -161.504864
where:
bonds (distance) C4'-P energy: -24.946
bonds (distance) P-C4' energy: -30.908
flat angles C4'-P-C4' energy: -34.586
flat angles P-C4'-P energy: -22.801
tors. eta vs tors. theta energy: -48.263
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: 5
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -508.269024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.269024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.429344 (E_RNA)
where:
Base-Base interactions energy: -360.621
where: short stacking energy: -140.274
Base-Backbone interact. energy: 1.838
local terms energy: -149.646899
where:
bonds (distance) C4'-P energy: -22.195
bonds (distance) P-C4' energy: -26.323
flat angles C4'-P-C4' energy: -28.411
flat angles P-C4'-P energy: -23.456
tors. eta vs tors. theta energy: -49.262
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: 10
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -506.994835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.994835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.291244 (E_RNA)
where:
Base-Base interactions energy: -368.624
where: short stacking energy: -133.867
Base-Backbone interact. energy: -0.158
local terms energy: -138.509749
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -28.301
flat angles C4'-P-C4' energy: -23.988
flat angles P-C4'-P energy: -20.721
tors. eta vs tors. theta energy: -38.709
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: 6, replica: 7
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -458.311004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.311004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.425907 (E_RNA)
where:
Base-Base interactions energy: -338.103
where: short stacking energy: -127.835
Base-Backbone interact. energy: 1.676
local terms energy: -122.999042
where:
bonds (distance) C4'-P energy: -22.857
bonds (distance) P-C4' energy: -20.487
flat angles C4'-P-C4' energy: -30.931
flat angles P-C4'-P energy: -17.824
tors. eta vs tors. theta energy: -30.899
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -459.007520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.007520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.100016 (E_RNA)
where:
Base-Base interactions energy: -327.227
where: short stacking energy: -120.408
Base-Backbone interact. energy: -0.202
local terms energy: -132.670187
where:
bonds (distance) C4'-P energy: -24.876
bonds (distance) P-C4' energy: -24.530
flat angles C4'-P-C4' energy: -31.541
flat angles P-C4'-P energy: -18.369
tors. eta vs tors. theta energy: -33.354
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -464.154180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.154180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.673381 (E_RNA)
where:
Base-Base interactions energy: -338.533
where: short stacking energy: -123.415
Base-Backbone interact. energy: -0.082
local terms energy: -126.058550
where:
bonds (distance) C4'-P energy: -20.986
bonds (distance) P-C4' energy: -21.369
flat angles C4'-P-C4' energy: -28.227
flat angles P-C4'-P energy: -17.076
tors. eta vs tors. theta energy: -38.400
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -414.899740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.899740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.499311 (E_RNA)
where:
Base-Base interactions energy: -285.662
where: short stacking energy: -106.631
Base-Backbone interact. energy: 0.127
local terms energy: -132.964360
where:
bonds (distance) C4'-P energy: -29.664
bonds (distance) P-C4' energy: -22.780
flat angles C4'-P-C4' energy: -26.541
flat angles P-C4'-P energy: -18.656
tors. eta vs tors. theta energy: -35.323
Dist. restrs. and SS energy: 3.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -339.510822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.510822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.898594 (E_RNA)
where:
Base-Base interactions energy: -255.615
where: short stacking energy: -95.858
Base-Backbone interact. energy: 2.328
local terms energy: -96.611493
where:
bonds (distance) C4'-P energy: -21.577
bonds (distance) P-C4' energy: -17.923
flat angles C4'-P-C4' energy: -28.684
flat angles P-C4'-P energy: -4.851
tors. eta vs tors. theta energy: -23.577
Dist. restrs. and SS energy: 10.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -538.403326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.403326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.558958 (E_RNA)
where:
Base-Base interactions energy: -385.303
where: short stacking energy: -148.739
Base-Backbone interact. energy: -0.001
local terms energy: -153.255176
where:
bonds (distance) C4'-P energy: -29.806
bonds (distance) P-C4' energy: -27.016
flat angles C4'-P-C4' energy: -28.028
flat angles P-C4'-P energy: -24.388
tors. eta vs tors. theta energy: -44.017
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -530.301896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.301896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.978921 (E_RNA)
where:
Base-Base interactions energy: -375.687
where: short stacking energy: -145.078
Base-Backbone interact. energy: -0.001
local terms energy: -155.599476
where:
bonds (distance) C4'-P energy: -24.760
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -26.773
flat angles P-C4'-P energy: -27.757
tors. eta vs tors. theta energy: -48.301
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -529.328787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.328787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.659945 (E_RNA)
where:
Base-Base interactions energy: -378.402
where: short stacking energy: -157.234
Base-Backbone interact. energy: -0.014
local terms energy: -151.243715
where:
bonds (distance) C4'-P energy: -29.589
bonds (distance) P-C4' energy: -22.143
flat angles C4'-P-C4' energy: -28.036
flat angles P-C4'-P energy: -22.948
tors. eta vs tors. theta energy: -48.528
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -497.726477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.726477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.144042 (E_RNA)
where:
Base-Base interactions energy: -355.879
where: short stacking energy: -133.084
Base-Backbone interact. energy: 0.187
local terms energy: -142.452212
where:
bonds (distance) C4'-P energy: -21.361
bonds (distance) P-C4' energy: -29.943
flat angles C4'-P-C4' energy: -26.844
flat angles P-C4'-P energy: -26.741
tors. eta vs tors. theta energy: -37.564
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -498.508201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.508201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.969948 (E_RNA)
where:
Base-Base interactions energy: -354.605
where: short stacking energy: -134.487
Base-Backbone interact. energy: -0.048
local terms energy: -144.316648
where:
bonds (distance) C4'-P energy: -25.353
bonds (distance) P-C4' energy: -29.176
flat angles C4'-P-C4' energy: -26.871
flat angles P-C4'-P energy: -19.567
tors. eta vs tors. theta energy: -43.350
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: 4
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -474.191387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.191387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.425091 (E_RNA)
where:
Base-Base interactions energy: -336.307
where: short stacking energy: -130.816
Base-Backbone interact. energy: -0.128
local terms energy: -138.989875
where:
bonds (distance) C4'-P energy: -26.716
bonds (distance) P-C4' energy: -24.465
flat angles C4'-P-C4' energy: -27.320
flat angles P-C4'-P energy: -19.181
tors. eta vs tors. theta energy: -41.309
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -451.190684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.190684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.139915 (E_RNA)
where:
Base-Base interactions energy: -330.659
where: short stacking energy: -120.921
Base-Backbone interact. energy: 0.339
local terms energy: -122.820102
where:
bonds (distance) C4'-P energy: -28.357
bonds (distance) P-C4' energy: -22.262
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -13.022
tors. eta vs tors. theta energy: -30.731
Dist. restrs. and SS energy: 1.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -450.831262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.831262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.426322 (E_RNA)
where:
Base-Base interactions energy: -320.233
where: short stacking energy: -113.266
Base-Backbone interact. energy: 1.445
local terms energy: -133.638232
where:
bonds (distance) C4'-P energy: -20.179
bonds (distance) P-C4' energy: -26.800
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -20.010
tors. eta vs tors. theta energy: -33.727
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -435.343275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.343275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.604582 (E_RNA)
where:
Base-Base interactions energy: -322.747
where: short stacking energy: -120.659
Base-Backbone interact. energy: 0.695
local terms energy: -114.553463
where:
bonds (distance) C4'-P energy: -21.370
bonds (distance) P-C4' energy: -25.020
flat angles C4'-P-C4' energy: -22.604
flat angles P-C4'-P energy: -11.842
tors. eta vs tors. theta energy: -33.718
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -349.754686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.754686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.249933 (E_RNA)
where:
Base-Base interactions energy: -243.444
where: short stacking energy: -87.365
Base-Backbone interact. energy: -1.009
local terms energy: -112.796392
where:
bonds (distance) C4'-P energy: -18.910
bonds (distance) P-C4' energy: -24.640
flat angles C4'-P-C4' energy: -22.786
flat angles P-C4'-P energy: -17.269
tors. eta vs tors. theta energy: -29.192
Dist. restrs. and SS energy: 7.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -541.880326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.880326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.948577 (E_RNA)
where:
Base-Base interactions energy: -382.847
where: short stacking energy: -142.810
Base-Backbone interact. energy: -0.011
local terms energy: -159.090714
where:
bonds (distance) C4'-P energy: -27.832
bonds (distance) P-C4' energy: -28.824
flat angles C4'-P-C4' energy: -28.982
flat angles P-C4'-P energy: -23.184
tors. eta vs tors. theta energy: -50.269
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: 3
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -534.191814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.191814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.603300 (E_RNA)
where:
Base-Base interactions energy: -378.642
where: short stacking energy: -149.314
Base-Backbone interact. energy: -0.078
local terms energy: -155.883124
where:
bonds (distance) C4'-P energy: -25.466
bonds (distance) P-C4' energy: -26.245
flat angles C4'-P-C4' energy: -32.652
flat angles P-C4'-P energy: -23.354
tors. eta vs tors. theta energy: -48.166
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -511.111920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.111920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.705827 (E_RNA)
where:
Base-Base interactions energy: -369.568
where: short stacking energy: -135.425
Base-Backbone interact. energy: 0.062
local terms energy: -142.263819
where:
bonds (distance) C4'-P energy: -28.124
bonds (distance) P-C4' energy: -33.063
flat angles C4'-P-C4' energy: -21.655
flat angles P-C4'-P energy: -22.823
tors. eta vs tors. theta energy: -36.599
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -518.517070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.517070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.808726 (E_RNA)
where:
Base-Base interactions energy: -361.379
where: short stacking energy: -136.865
Base-Backbone interact. energy: -0.003
local terms energy: -157.426468
where:
bonds (distance) C4'-P energy: -31.207
bonds (distance) P-C4' energy: -25.741
flat angles C4'-P-C4' energy: -31.384
flat angles P-C4'-P energy: -23.030
tors. eta vs tors. theta energy: -46.064
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: 5
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -513.755123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.755123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.918931 (E_RNA)
where:
Base-Base interactions energy: -372.524
where: short stacking energy: -142.539
Base-Backbone interact. energy: -0.029
local terms energy: -141.365704
where:
bonds (distance) C4'-P energy: -19.998
bonds (distance) P-C4' energy: -26.676
flat angles C4'-P-C4' energy: -28.463
flat angles P-C4'-P energy: -20.032
tors. eta vs tors. theta energy: -46.196
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: 6, replica: 4
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -494.289188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.289188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.678018 (E_RNA)
where:
Base-Base interactions energy: -365.874
where: short stacking energy: -127.537
Base-Backbone interact. energy: 1.341
local terms energy: -130.144625
where:
bonds (distance) C4'-P energy: -21.254
bonds (distance) P-C4' energy: -24.258
flat angles C4'-P-C4' energy: -24.943
flat angles P-C4'-P energy: -20.637
tors. eta vs tors. theta energy: -39.053
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -446.944968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.944968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.536079 (E_RNA)
where:
Base-Base interactions energy: -322.777
where: short stacking energy: -115.289
Base-Backbone interact. energy: -0.068
local terms energy: -124.691150
where:
bonds (distance) C4'-P energy: -22.903
bonds (distance) P-C4' energy: -20.660
flat angles C4'-P-C4' energy: -27.496
flat angles P-C4'-P energy: -21.957
tors. eta vs tors. theta energy: -31.675
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: 8, replica: 2
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -446.949861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.949861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.693522 (E_RNA)
where:
Base-Base interactions energy: -315.173
where: short stacking energy: -118.015
Base-Backbone interact. energy: -0.988
local terms energy: -132.532049
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -20.395
flat angles C4'-P-C4' energy: -31.347
flat angles P-C4'-P energy: -18.540
tors. eta vs tors. theta energy: -34.905
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -433.438178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.438178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.900536 (E_RNA)
where:
Base-Base interactions energy: -320.232
where: short stacking energy: -112.317
Base-Backbone interact. energy: -0.127
local terms energy: -113.541274
where:
bonds (distance) C4'-P energy: -16.079
bonds (distance) P-C4' energy: -24.785
flat angles C4'-P-C4' energy: -20.396
flat angles P-C4'-P energy: -16.784
tors. eta vs tors. theta energy: -35.498
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -358.115171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.115171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.044540 (E_RNA)
where:
Base-Base interactions energy: -266.702
where: short stacking energy: -91.950
Base-Backbone interact. energy: -0.277
local terms energy: -96.065574
where:
bonds (distance) C4'-P energy: -27.936
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -15.920
flat angles P-C4'-P energy: -13.873
tors. eta vs tors. theta energy: -20.596
Dist. restrs. and SS energy: 4.929 (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: 51
Temperature: 0.900000
Total energy: -554.208454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.208454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.366794 (E_RNA)
where:
Base-Base interactions energy: -384.174
where: short stacking energy: -148.409
Base-Backbone interact. energy: 1.449
local terms energy: -171.642218
where:
bonds (distance) C4'-P energy: -30.306
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -33.937
flat angles P-C4'-P energy: -26.086
tors. eta vs tors. theta energy: -51.950
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: 3
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -535.922776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.922776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.977922 (E_RNA)
where:
Base-Base interactions energy: -380.405
where: short stacking energy: -145.263
Base-Backbone interact. energy: -0.003
local terms energy: -155.569784
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -28.271
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -19.087
tors. eta vs tors. theta energy: -48.103
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: 10
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -506.768657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.768657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.584224 (E_RNA)
where:
Base-Base interactions energy: -355.460
where: short stacking energy: -133.273
Base-Backbone interact. energy: 0.122
local terms energy: -152.247032
where:
bonds (distance) C4'-P energy: -33.335
bonds (distance) P-C4' energy: -32.305
flat angles C4'-P-C4' energy: -26.278
flat angles P-C4'-P energy: -21.573
tors. eta vs tors. theta energy: -38.756
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: 4, replica: 5
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -510.087236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.087236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.436754 (E_RNA)
where:
Base-Base interactions energy: -369.184
where: short stacking energy: -142.592
Base-Backbone interact. energy: -0.015
local terms energy: -141.238619
where:
bonds (distance) C4'-P energy: -19.681
bonds (distance) P-C4' energy: -21.452
flat angles C4'-P-C4' energy: -29.263
flat angles P-C4'-P energy: -23.236
tors. eta vs tors. theta energy: -47.606
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -510.763124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.763124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.392953 (E_RNA)
where:
Base-Base interactions energy: -362.191
where: short stacking energy: -142.550
Base-Backbone interact. energy: -0.086
local terms energy: -149.335864
where:
bonds (distance) C4'-P energy: -26.245
bonds (distance) P-C4' energy: -27.690
flat angles C4'-P-C4' energy: -27.018
flat angles P-C4'-P energy: -22.018
tors. eta vs tors. theta energy: -46.364
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -498.594013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.594013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.576088 (E_RNA)
where:
Base-Base interactions energy: -383.342
where: short stacking energy: -132.545
Base-Backbone interact. energy: 7.145
local terms energy: -123.379011
where:
bonds (distance) C4'-P energy: -9.046
bonds (distance) P-C4' energy: -23.907
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -19.844
tors. eta vs tors. theta energy: -39.782
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -463.941161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.941161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.651235 (E_RNA)
where:
Base-Base interactions energy: -344.940
where: short stacking energy: -123.669
Base-Backbone interact. energy: 6.077
local terms energy: -125.788083
where:
bonds (distance) C4'-P energy: -25.464
bonds (distance) P-C4' energy: -23.146
flat angles C4'-P-C4' energy: -26.887
flat angles P-C4'-P energy: -17.333
tors. eta vs tors. theta energy: -32.958
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: 8, replica: 9
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -466.618943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.618943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.699809 (E_RNA)
where:
Base-Base interactions energy: -343.811
where: short stacking energy: -134.693
Base-Backbone interact. energy: -0.099
local terms energy: -123.789802
where:
bonds (distance) C4'-P energy: -15.537
bonds (distance) P-C4' energy: -20.806
flat angles C4'-P-C4' energy: -30.068
flat angles P-C4'-P energy: -17.444
tors. eta vs tors. theta energy: -39.935
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -426.395700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.395700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.651566 (E_RNA)
where:
Base-Base interactions energy: -298.834
where: short stacking energy: -114.404
Base-Backbone interact. energy: -1.056
local terms energy: -134.761517
where:
bonds (distance) C4'-P energy: -29.261
bonds (distance) P-C4' energy: -32.314
flat angles C4'-P-C4' energy: -24.121
flat angles P-C4'-P energy: -16.594
tors. eta vs tors. theta energy: -32.472
Dist. restrs. and SS energy: 8.256 (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: 8
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -344.383515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.383515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.411550 (E_RNA)
where:
Base-Base interactions energy: -257.677
where: short stacking energy: -94.689
Base-Backbone interact. energy: -1.053
local terms energy: -90.681646
where:
bonds (distance) C4'-P energy: -12.414
bonds (distance) P-C4' energy: -26.530
flat angles C4'-P-C4' energy: -22.068
flat angles P-C4'-P energy: -7.713
tors. eta vs tors. theta energy: -21.956
Dist. restrs. and SS energy: 5.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -547.006137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.006137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.358749 (E_RNA)
where:
Base-Base interactions energy: -373.776
where: short stacking energy: -145.384
Base-Backbone interact. energy: -0.577
local terms energy: -173.209566
where:
bonds (distance) C4'-P energy: -28.960
bonds (distance) P-C4' energy: -31.479
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -29.137
tors. eta vs tors. theta energy: -50.792
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -542.156109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.156109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.449865 (E_RNA)
where:
Base-Base interactions energy: -379.958
where: short stacking energy: -149.450
Base-Backbone interact. energy: -0.260
local terms energy: -162.231413
where:
bonds (distance) C4'-P energy: -30.042
bonds (distance) P-C4' energy: -29.358
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -24.576
tors. eta vs tors. theta energy: -46.915
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -522.303067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.303067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.801434 (E_RNA)
where:
Base-Base interactions energy: -379.171
where: short stacking energy: -147.152
Base-Backbone interact. energy: -0.131
local terms energy: -143.498937
where:
bonds (distance) C4'-P energy: -27.348
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -26.275
flat angles P-C4'-P energy: -21.942
tors. eta vs tors. theta energy: -44.047
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -502.691944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.691944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.034108 (E_RNA)
where:
Base-Base interactions energy: -362.433
where: short stacking energy: -137.467
Base-Backbone interact. energy: -0.189
local terms energy: -140.412223
where:
bonds (distance) C4'-P energy: -26.824
bonds (distance) P-C4' energy: -23.432
flat angles C4'-P-C4' energy: -32.098
flat angles P-C4'-P energy: -18.140
tors. eta vs tors. theta energy: -39.918
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: 5, replica: 6
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -520.833844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.833844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.111638 (E_RNA)
where:
Base-Base interactions energy: -368.137
where: short stacking energy: -144.319
Base-Backbone interact. energy: -0.039
local terms energy: -152.935394
where:
bonds (distance) C4'-P energy: -24.676
bonds (distance) P-C4' energy: -30.931
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -20.079
tors. eta vs tors. theta energy: -45.070
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -495.700054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.700054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.234809 (E_RNA)
where:
Base-Base interactions energy: -360.010
where: short stacking energy: -131.525
Base-Backbone interact. energy: 1.738
local terms energy: -137.963271
where:
bonds (distance) C4'-P energy: -22.953
bonds (distance) P-C4' energy: -27.848
flat angles C4'-P-C4' energy: -26.349
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: -40.226
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -465.766403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.766403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.609034 (E_RNA)
where:
Base-Base interactions energy: -338.253
where: short stacking energy: -121.856
Base-Backbone interact. energy: -0.062
local terms energy: -128.293601
where:
bonds (distance) C4'-P energy: -22.860
bonds (distance) P-C4' energy: -22.885
flat angles C4'-P-C4' energy: -27.029
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: -35.911
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: 8, replica: 7
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -432.322619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.322619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.619004 (E_RNA)
where:
Base-Base interactions energy: -312.256
where: short stacking energy: -115.067
Base-Backbone interact. energy: 2.645
local terms energy: -126.008153
where:
bonds (distance) C4'-P energy: -24.033
bonds (distance) P-C4' energy: -24.334
flat angles C4'-P-C4' energy: -28.757
flat angles P-C4'-P energy: -12.013
tors. eta vs tors. theta energy: -36.872
Dist. restrs. and SS energy: 3.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -432.703513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.703513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.128431 (E_RNA)
where:
Base-Base interactions energy: -312.285
where: short stacking energy: -115.594
Base-Backbone interact. energy: -0.114
local terms energy: -121.729952
where:
bonds (distance) C4'-P energy: -17.396
bonds (distance) P-C4' energy: -16.773
flat angles C4'-P-C4' energy: -31.190
flat angles P-C4'-P energy: -17.611
tors. eta vs tors. theta energy: -38.760
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -413.400610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.400610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.079190 (E_RNA)
where:
Base-Base interactions energy: -303.389
where: short stacking energy: -115.543
Base-Backbone interact. energy: 1.380
local terms energy: -117.070754
where:
bonds (distance) C4'-P energy: -21.790
bonds (distance) P-C4' energy: -23.379
flat angles C4'-P-C4' energy: -18.389
flat angles P-C4'-P energy: -19.493
tors. eta vs tors. theta energy: -34.020
Dist. restrs. and SS energy: 5.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -539.301338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.301338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.499047 (E_RNA)
where:
Base-Base interactions energy: -373.041
where: short stacking energy: -145.067
Base-Backbone interact. energy: -0.026
local terms energy: -166.892539
where:
bonds (distance) C4'-P energy: -31.273
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -34.423
flat angles P-C4'-P energy: -23.190
tors. eta vs tors. theta energy: -49.413
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -543.215145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.215145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.282828 (E_RNA)
where:
Base-Base interactions energy: -386.299
where: short stacking energy: -151.261
Base-Backbone interact. energy: -0.020
local terms energy: -156.963957
where:
bonds (distance) C4'-P energy: -31.104
bonds (distance) P-C4' energy: -25.823
flat angles C4'-P-C4' energy: -27.148
flat angles P-C4'-P energy: -25.132
tors. eta vs tors. theta energy: -47.757
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: 53
Temperature: 1.000000
Total energy: -524.593510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.593510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.735549 (E_RNA)
where:
Base-Base interactions energy: -372.203
where: short stacking energy: -146.992
Base-Backbone interact. energy: -0.001
local terms energy: -152.531224
where:
bonds (distance) C4'-P energy: -22.518
bonds (distance) P-C4' energy: -27.309
flat angles C4'-P-C4' energy: -30.897
flat angles P-C4'-P energy: -24.333
tors. eta vs tors. theta energy: -47.475
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -528.279361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.279361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.378530 (E_RNA)
where:
Base-Base interactions energy: -369.626
where: short stacking energy: -146.993
Base-Backbone interact. energy: -0.000
local terms energy: -159.095427
where:
bonds (distance) C4'-P energy: -27.699
bonds (distance) P-C4' energy: -32.485
flat angles C4'-P-C4' energy: -30.486
flat angles P-C4'-P energy: -22.012
tors. eta vs tors. theta energy: -46.414
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -502.880802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.880802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.721258 (E_RNA)
where:
Base-Base interactions energy: -362.918
where: short stacking energy: -134.842
Base-Backbone interact. energy: 4.350
local terms energy: -145.889940
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -25.699
flat angles C4'-P-C4' energy: -32.119
flat angles P-C4'-P energy: -24.113
tors. eta vs tors. theta energy: -37.041
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -487.664815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.664815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.307900 (E_RNA)
where:
Base-Base interactions energy: -360.928
where: short stacking energy: -136.017
Base-Backbone interact. energy: -0.357
local terms energy: -127.022965
where:
bonds (distance) C4'-P energy: -23.971
bonds (distance) P-C4' energy: -18.033
flat angles C4'-P-C4' energy: -25.057
flat angles P-C4'-P energy: -19.394
tors. eta vs tors. theta energy: -40.567
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -475.256247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.256247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.962026 (E_RNA)
where:
Base-Base interactions energy: -337.546
where: short stacking energy: -123.468
Base-Backbone interact. energy: -0.024
local terms energy: -138.391677
where:
bonds (distance) C4'-P energy: -26.600
bonds (distance) P-C4' energy: -24.230
flat angles C4'-P-C4' energy: -27.792
flat angles P-C4'-P energy: -21.240
tors. eta vs tors. theta energy: -38.530
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -437.444893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.444893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.770158 (E_RNA)
where:
Base-Base interactions energy: -307.042
where: short stacking energy: -112.234
Base-Backbone interact. energy: -0.027
local terms energy: -131.700689
where:
bonds (distance) C4'-P energy: -18.805
bonds (distance) P-C4' energy: -30.533
flat angles C4'-P-C4' energy: -31.170
flat angles P-C4'-P energy: -20.411
tors. eta vs tors. theta energy: -30.782
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -447.455193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.455193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.876554 (E_RNA)
where:
Base-Base interactions energy: -334.998
where: short stacking energy: -124.516
Base-Backbone interact. energy: 0.047
local terms energy: -112.926014
where:
bonds (distance) C4'-P energy: -14.740
bonds (distance) P-C4' energy: -14.288
flat angles C4'-P-C4' energy: -31.965
flat angles P-C4'-P energy: -15.467
tors. eta vs tors. theta energy: -36.466
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: 2
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -410.716655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.716655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.331132 (E_RNA)
where:
Base-Base interactions energy: -304.371
where: short stacking energy: -107.604
Base-Backbone interact. energy: 0.120
local terms energy: -109.080113
where:
bonds (distance) C4'-P energy: -20.211
bonds (distance) P-C4' energy: -21.802
flat angles C4'-P-C4' energy: -20.886
flat angles P-C4'-P energy: -18.039
tors. eta vs tors. theta energy: -28.143
Dist. restrs. and SS energy: 2.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -534.484901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.484901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.656995 (E_RNA)
where:
Base-Base interactions energy: -378.594
where: short stacking energy: -146.387
Base-Backbone interact. energy: 0.357
local terms energy: -156.419760
where:
bonds (distance) C4'-P energy: -28.741
bonds (distance) P-C4' energy: -24.134
flat angles C4'-P-C4' energy: -31.608
flat angles P-C4'-P energy: -26.485
tors. eta vs tors. theta energy: -45.453
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: 54
Temperature: 0.950000
Total energy: -540.345027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.345027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.898588 (E_RNA)
where:
Base-Base interactions energy: -373.855
where: short stacking energy: -150.481
Base-Backbone interact. energy: -0.008
local terms energy: -167.036171
where:
bonds (distance) C4'-P energy: -31.704
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -34.083
flat angles P-C4'-P energy: -21.762
tors. eta vs tors. theta energy: -52.060
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -536.972791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.972791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.309374 (E_RNA)
where:
Base-Base interactions energy: -377.652
where: short stacking energy: -150.948
Base-Backbone interact. energy: -0.171
local terms energy: -159.486373
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -28.804
flat angles C4'-P-C4' energy: -32.059
flat angles P-C4'-P energy: -24.593
tors. eta vs tors. theta energy: -46.959
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: 4, replica: 5
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -521.556248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.556248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.693135 (E_RNA)
where:
Base-Base interactions energy: -372.345
where: short stacking energy: -143.598
Base-Backbone interact. energy: -0.003
local terms energy: -149.345143
where:
bonds (distance) C4'-P energy: -27.651
bonds (distance) P-C4' energy: -27.413
flat angles C4'-P-C4' energy: -26.902
flat angles P-C4'-P energy: -21.676
tors. eta vs tors. theta energy: -45.704
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: 4
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -493.703889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.703889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.154498 (E_RNA)
where:
Base-Base interactions energy: -353.988
where: short stacking energy: -133.188
Base-Backbone interact. energy: -0.962
local terms energy: -139.203850
where:
bonds (distance) C4'-P energy: -21.293
bonds (distance) P-C4' energy: -30.657
flat angles C4'-P-C4' energy: -27.577
flat angles P-C4'-P energy: -24.975
tors. eta vs tors. theta energy: -34.701
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: 10
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -483.704752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.704752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.326363 (E_RNA)
where:
Base-Base interactions energy: -354.804
where: short stacking energy: -131.415
Base-Backbone interact. energy: 3.200
local terms energy: -133.216654
where:
bonds (distance) C4'-P energy: -21.824
bonds (distance) P-C4' energy: -24.562
flat angles C4'-P-C4' energy: -29.857
flat angles P-C4'-P energy: -20.019
tors. eta vs tors. theta energy: -36.954
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -484.297408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.297408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.890594 (E_RNA)
where:
Base-Base interactions energy: -347.036
where: short stacking energy: -127.736
Base-Backbone interact. energy: -0.018
local terms energy: -137.836973
where:
bonds (distance) C4'-P energy: -25.223
bonds (distance) P-C4' energy: -28.075
flat angles C4'-P-C4' energy: -25.206
flat angles P-C4'-P energy: -18.151
tors. eta vs tors. theta energy: -41.182
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: 8, replica: 8
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -430.323223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.323223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.970480 (E_RNA)
where:
Base-Base interactions energy: -310.427
where: short stacking energy: -107.912
Base-Backbone interact. energy: -0.186
local terms energy: -121.356846
where:
bonds (distance) C4'-P energy: -17.830
bonds (distance) P-C4' energy: -24.000
flat angles C4'-P-C4' energy: -28.634
flat angles P-C4'-P energy: -16.736
tors. eta vs tors. theta energy: -34.157
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -438.703536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.703536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.483576 (E_RNA)
where:
Base-Base interactions energy: -323.100
where: short stacking energy: -117.582
Base-Backbone interact. energy: -0.042
local terms energy: -116.341639
where:
bonds (distance) C4'-P energy: -14.835
bonds (distance) P-C4' energy: -23.841
flat angles C4'-P-C4' energy: -28.126
flat angles P-C4'-P energy: -13.341
tors. eta vs tors. theta energy: -36.198
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: 10, replica: 2
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -408.700939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.700939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.716423 (E_RNA)
where:
Base-Base interactions energy: -300.078
where: short stacking energy: -108.428
Base-Backbone interact. energy: -0.655
local terms energy: -111.983046
where:
bonds (distance) C4'-P energy: -16.651
bonds (distance) P-C4' energy: -30.393
flat angles C4'-P-C4' energy: -21.052
flat angles P-C4'-P energy: -15.204
tors. eta vs tors. theta energy: -28.683
Dist. restrs. and SS energy: 4.015 (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: 3
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -544.234995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.234995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.338837 (E_RNA)
where:
Base-Base interactions energy: -383.854
where: short stacking energy: -146.486
Base-Backbone interact. energy: -0.127
local terms energy: -160.357755
where:
bonds (distance) C4'-P energy: -29.744
bonds (distance) P-C4' energy: -28.455
flat angles C4'-P-C4' energy: -30.130
flat angles P-C4'-P energy: -20.202
tors. eta vs tors. theta energy: -51.827
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: 6
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -542.363213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.363213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.091431 (E_RNA)
where:
Base-Base interactions energy: -385.441
where: short stacking energy: -156.612
Base-Backbone interact. energy: -0.001
local terms energy: -157.649144
where:
bonds (distance) C4'-P energy: -26.525
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -30.374
flat angles P-C4'-P energy: -23.301
tors. eta vs tors. theta energy: -49.052
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -532.587032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.587032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.276212 (E_RNA)
where:
Base-Base interactions energy: -376.476
where: short stacking energy: -153.166
Base-Backbone interact. energy: -0.024
local terms energy: -157.628268
where:
bonds (distance) C4'-P energy: -25.775
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -32.026
flat angles P-C4'-P energy: -24.237
tors. eta vs tors. theta energy: -48.044
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -511.182184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.182184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.254196 (E_RNA)
where:
Base-Base interactions energy: -360.670
where: short stacking energy: -139.808
Base-Backbone interact. energy: -0.596
local terms energy: -149.988162
where:
bonds (distance) C4'-P energy: -18.380
bonds (distance) P-C4' energy: -29.108
flat angles C4'-P-C4' energy: -29.179
flat angles P-C4'-P energy: -28.245
tors. eta vs tors. theta energy: -45.075
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: 4
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -502.684929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.684929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.788559 (E_RNA)
where:
Base-Base interactions energy: -360.546
where: short stacking energy: -130.674
Base-Backbone interact. energy: -0.780
local terms energy: -141.462304
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -26.406
flat angles C4'-P-C4' energy: -27.037
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -39.323
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -483.419406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.419406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.583637 (E_RNA)
where:
Base-Base interactions energy: -350.177
where: short stacking energy: -129.899
Base-Backbone interact. energy: 1.720
local terms energy: -135.126287
where:
bonds (distance) C4'-P energy: -27.067
bonds (distance) P-C4' energy: -25.314
flat angles C4'-P-C4' energy: -29.381
flat angles P-C4'-P energy: -15.066
tors. eta vs tors. theta energy: -38.299
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: 9
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -491.843221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.843221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.341958 (E_RNA)
where:
Base-Base interactions energy: -357.908
where: short stacking energy: -139.776
Base-Backbone interact. energy: -0.070
local terms energy: -134.363675
where:
bonds (distance) C4'-P energy: -26.626
bonds (distance) P-C4' energy: -16.341
flat angles C4'-P-C4' energy: -27.136
flat angles P-C4'-P energy: -16.556
tors. eta vs tors. theta energy: -47.703
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: 8, replica: 7
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -445.015959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.015959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.566430 (E_RNA)
where:
Base-Base interactions energy: -328.970
where: short stacking energy: -123.006
Base-Backbone interact. energy: -0.672
local terms energy: -115.924415
where:
bonds (distance) C4'-P energy: -16.673
bonds (distance) P-C4' energy: -19.244
flat angles C4'-P-C4' energy: -30.615
flat angles P-C4'-P energy: -17.565
tors. eta vs tors. theta energy: -31.827
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: 8
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -436.967894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.967894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.578498 (E_RNA)
where:
Base-Base interactions energy: -306.499
where: short stacking energy: -119.018
Base-Backbone interact. energy: 0.648
local terms energy: -132.727902
where:
bonds (distance) C4'-P energy: -27.170
bonds (distance) P-C4' energy: -25.362
flat angles C4'-P-C4' energy: -26.835
flat angles P-C4'-P energy: -18.982
tors. eta vs tors. theta energy: -34.378
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -416.678220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.678220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.396897 (E_RNA)
where:
Base-Base interactions energy: -321.148
where: short stacking energy: -118.719
Base-Backbone interact. energy: -0.056
local terms energy: -100.192109
where:
bonds (distance) C4'-P energy: -15.449
bonds (distance) P-C4' energy: -13.109
flat angles C4'-P-C4' energy: -18.547
flat angles P-C4'-P energy: -20.242
tors. eta vs tors. theta energy: -32.845
Dist. restrs. and SS energy: 4.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -544.840600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.840600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.989399 (E_RNA)
where:
Base-Base interactions energy: -383.893
where: short stacking energy: -146.426
Base-Backbone interact. energy: -0.020
local terms energy: -162.047824
where:
bonds (distance) C4'-P energy: -27.966
bonds (distance) P-C4' energy: -30.326
flat angles C4'-P-C4' energy: -33.977
flat angles P-C4'-P energy: -23.019
tors. eta vs tors. theta energy: -46.760
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -543.373467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.373467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.881523 (E_RNA)
where:
Base-Base interactions energy: -380.357
where: short stacking energy: -156.739
Base-Backbone interact. energy: -0.240
local terms energy: -163.284221
where:
bonds (distance) C4'-P energy: -28.574
bonds (distance) P-C4' energy: -25.574
flat angles C4'-P-C4' energy: -33.508
flat angles P-C4'-P energy: -26.207
tors. eta vs tors. theta energy: -49.421
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: 3, replica: 1
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -537.781425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.781425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.812338 (E_RNA)
where:
Base-Base interactions energy: -379.541
where: short stacking energy: -148.126
Base-Backbone interact. energy: -0.110
local terms energy: -158.162311
where:
bonds (distance) C4'-P energy: -28.005
bonds (distance) P-C4' energy: -32.167
flat angles C4'-P-C4' energy: -29.996
flat angles P-C4'-P energy: -23.182
tors. eta vs tors. theta energy: -44.813
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -522.237803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.237803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.582944 (E_RNA)
where:
Base-Base interactions energy: -366.508
where: short stacking energy: -141.481
Base-Backbone interact. energy: -0.222
local terms energy: -155.852602
where:
bonds (distance) C4'-P energy: -24.502
bonds (distance) P-C4' energy: -31.093
flat angles C4'-P-C4' energy: -32.009
flat angles P-C4'-P energy: -17.586
tors. eta vs tors. theta energy: -50.663
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: 10
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -495.863654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.863654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.304884 (E_RNA)
where:
Base-Base interactions energy: -348.362
where: short stacking energy: -129.692
Base-Backbone interact. energy: -0.982
local terms energy: -146.961381
where:
bonds (distance) C4'-P energy: -21.456
bonds (distance) P-C4' energy: -29.361
flat angles C4'-P-C4' energy: -33.122
flat angles P-C4'-P energy: -22.207
tors. eta vs tors. theta energy: -40.816
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: 4
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -484.789337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.789337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.468155 (E_RNA)
where:
Base-Base interactions energy: -352.680
where: short stacking energy: -131.024
Base-Backbone interact. energy: 2.035
local terms energy: -134.823149
where:
bonds (distance) C4'-P energy: -26.500
bonds (distance) P-C4' energy: -27.071
flat angles C4'-P-C4' energy: -31.753
flat angles P-C4'-P energy: -12.083
tors. eta vs tors. theta energy: -37.417
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -495.230402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.230402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.456030 (E_RNA)
where:
Base-Base interactions energy: -349.772
where: short stacking energy: -131.897
Base-Backbone interact. energy: -0.003
local terms energy: -145.681349
where:
bonds (distance) C4'-P energy: -23.386
bonds (distance) P-C4' energy: -26.750
flat angles C4'-P-C4' energy: -29.892
flat angles P-C4'-P energy: -22.012
tors. eta vs tors. theta energy: -43.641
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: 56
Temperature: 1.250000
Total energy: -446.398553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.398553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.004943 (E_RNA)
where:
Base-Base interactions energy: -334.163
where: short stacking energy: -117.382
Base-Backbone interact. energy: 0.126
local terms energy: -112.968253
where:
bonds (distance) C4'-P energy: -23.863
bonds (distance) P-C4' energy: -22.642
flat angles C4'-P-C4' energy: -23.571
flat angles P-C4'-P energy: -12.650
tors. eta vs tors. theta energy: -30.242
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: 9, replica: 8
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -421.844547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.844547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.711728 (E_RNA)
where:
Base-Base interactions energy: -289.886
where: short stacking energy: -109.079
Base-Backbone interact. energy: -0.881
local terms energy: -136.944230
where:
bonds (distance) C4'-P energy: -29.392
bonds (distance) P-C4' energy: -30.185
flat angles C4'-P-C4' energy: -27.937
flat angles P-C4'-P energy: -14.688
tors. eta vs tors. theta energy: -34.742
Dist. restrs. and SS energy: 5.867 (S_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: 56
Temperature: 1.350000
Total energy: -430.752329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.752329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.716577 (E_RNA)
where:
Base-Base interactions energy: -316.011
where: short stacking energy: -118.291
Base-Backbone interact. energy: -1.745
local terms energy: -118.165349
where:
bonds (distance) C4'-P energy: -17.738
bonds (distance) P-C4' energy: -22.751
flat angles C4'-P-C4' energy: -29.018
flat angles P-C4'-P energy: -19.476
tors. eta vs tors. theta energy: -29.183
Dist. restrs. and SS energy: 2.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.205 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -553.306631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.306631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.518319 (E_RNA)
where:
Base-Base interactions energy: -384.225
where: short stacking energy: -152.020
Base-Backbone interact. energy: -0.001
local terms energy: -169.291888
where:
bonds (distance) C4'-P energy: -30.340
bonds (distance) P-C4' energy: -30.241
flat angles C4'-P-C4' energy: -33.423
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -50.431
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: 1
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -535.021112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.021112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.486392 (E_RNA)
where:
Base-Base interactions energy: -375.307
where: short stacking energy: -146.021
Base-Backbone interact. energy: -0.043
local terms energy: -160.690159
where:
bonds (distance) C4'-P energy: -27.836
bonds (distance) P-C4' energy: -25.898
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -28.840
tors. eta vs tors. theta energy: -49.512
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -538.977893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.977893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.828587 (E_RNA)
where:
Base-Base interactions energy: -382.718
where: short stacking energy: -138.833
Base-Backbone interact. energy: -0.001
local terms energy: -157.247425
where:
bonds (distance) C4'-P energy: -21.365
bonds (distance) P-C4' energy: -27.385
flat angles C4'-P-C4' energy: -31.140
flat angles P-C4'-P energy: -25.044
tors. eta vs tors. theta energy: -52.314
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -511.407311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.407311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.942993 (E_RNA)
where:
Base-Base interactions energy: -374.069
where: short stacking energy: -138.427
Base-Backbone interact. energy: 1.554
local terms energy: -139.664918
where:
bonds (distance) C4'-P energy: -22.065
bonds (distance) P-C4' energy: -27.399
flat angles C4'-P-C4' energy: -31.377
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -37.196
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -512.262886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.262886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.612394 (E_RNA)
where:
Base-Base interactions energy: -365.103
where: short stacking energy: -137.023
Base-Backbone interact. energy: -0.001
local terms energy: -147.508747
where:
bonds (distance) C4'-P energy: -18.819
bonds (distance) P-C4' energy: -28.499
flat angles C4'-P-C4' energy: -31.405
flat angles P-C4'-P energy: -22.769
tors. eta vs tors. theta energy: -46.017
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: 9
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -499.111521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.111521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.230460 (E_RNA)
where:
Base-Base interactions energy: -369.849
where: short stacking energy: -140.208
Base-Backbone interact. energy: -0.919
local terms energy: -128.462905
where:
bonds (distance) C4'-P energy: -20.678
bonds (distance) P-C4' energy: -17.323
flat angles C4'-P-C4' energy: -26.124
flat angles P-C4'-P energy: -21.623
tors. eta vs tors. theta energy: -42.714
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: 4
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -480.528344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.528344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.111825 (E_RNA)
where:
Base-Base interactions energy: -354.040
where: short stacking energy: -124.065
Base-Backbone interact. energy: -1.038
local terms energy: -126.033812
where:
bonds (distance) C4'-P energy: -21.842
bonds (distance) P-C4' energy: -22.317
flat angles C4'-P-C4' energy: -26.955
flat angles P-C4'-P energy: -18.466
tors. eta vs tors. theta energy: -36.454
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: 8, replica: 7
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -435.850854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.850854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.798423 (E_RNA)
where:
Base-Base interactions energy: -320.667
where: short stacking energy: -116.046
Base-Backbone interact. energy: -0.954
local terms energy: -115.177181
where:
bonds (distance) C4'-P energy: -20.860
bonds (distance) P-C4' energy: -30.667
flat angles C4'-P-C4' energy: -17.253
flat angles P-C4'-P energy: -16.329
tors. eta vs tors. theta energy: -30.069
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: 9, replica: 8
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -426.901104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.901104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.152408 (E_RNA)
where:
Base-Base interactions energy: -304.790
where: short stacking energy: -114.254
Base-Backbone interact. energy: 1.280
local terms energy: -127.642846
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -22.761
flat angles C4'-P-C4' energy: -26.702
flat angles P-C4'-P energy: -16.386
tors. eta vs tors. theta energy: -36.204
Dist. restrs. and SS energy: 4.251 (S_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: 57
Temperature: 1.350000
Total energy: -421.838451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.838451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.908793 (E_RNA)
where:
Base-Base interactions energy: -305.592
where: short stacking energy: -108.818
Base-Backbone interact. energy: 0.383
local terms energy: -117.985110
where:
bonds (distance) C4'-P energy: -19.554
bonds (distance) P-C4' energy: -21.395
flat angles C4'-P-C4' energy: -26.520
flat angles P-C4'-P energy: -16.323
tors. eta vs tors. theta energy: -34.192
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -547.018974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.018974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.147876 (E_RNA)
where:
Base-Base interactions energy: -387.265
where: short stacking energy: -154.359
Base-Backbone interact. energy: -0.001
local terms energy: -159.881859
where:
bonds (distance) C4'-P energy: -30.930
bonds (distance) P-C4' energy: -21.745
flat angles C4'-P-C4' energy: -31.551
flat angles P-C4'-P energy: -24.392
tors. eta vs tors. theta energy: -51.264
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -532.448471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.448471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.059419 (E_RNA)
where:
Base-Base interactions energy: -376.010
where: short stacking energy: -152.373
Base-Backbone interact. energy: -0.006
local terms energy: -160.103229
where:
bonds (distance) C4'-P energy: -26.123
bonds (distance) P-C4' energy: -27.554
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -25.291
tors. eta vs tors. theta energy: -49.206
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -533.369170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.369170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.445511 (E_RNA)
where:
Base-Base interactions energy: -375.011
where: short stacking energy: -141.860
Base-Backbone interact. energy: -0.161
local terms energy: -158.273973
where:
bonds (distance) C4'-P energy: -25.369
bonds (distance) P-C4' energy: -28.725
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -24.139
tors. eta vs tors. theta energy: -47.103
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: 58
Temperature: 1.050000
Total energy: -514.875627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.875627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.336231 (E_RNA)
where:
Base-Base interactions energy: -366.777
where: short stacking energy: -135.081
Base-Backbone interact. energy: -0.926
local terms energy: -148.929149
where:
bonds (distance) C4'-P energy: -26.835
bonds (distance) P-C4' energy: -33.448
flat angles C4'-P-C4' energy: -32.374
flat angles P-C4'-P energy: -17.972
tors. eta vs tors. theta energy: -38.300
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -522.881093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.881093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.409666 (E_RNA)
where:
Base-Base interactions energy: -371.535
where: short stacking energy: -144.579
Base-Backbone interact. energy: -0.020
local terms energy: -151.854794
where:
bonds (distance) C4'-P energy: -28.109
bonds (distance) P-C4' energy: -24.646
flat angles C4'-P-C4' energy: -29.859
flat angles P-C4'-P energy: -22.009
tors. eta vs tors. theta energy: -47.231
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -507.560670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.560670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.702353 (E_RNA)
where:
Base-Base interactions energy: -352.645
where: short stacking energy: -137.802
Base-Backbone interact. energy: -0.005
local terms energy: -155.052416
where:
bonds (distance) C4'-P energy: -29.511
bonds (distance) P-C4' energy: -27.984
flat angles C4'-P-C4' energy: -33.198
flat angles P-C4'-P energy: -19.288
tors. eta vs tors. theta energy: -45.072
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: 4
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -485.957082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.957082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.207478 (E_RNA)
where:
Base-Base interactions energy: -363.791
where: short stacking energy: -131.462
Base-Backbone interact. energy: 2.398
local terms energy: -126.489068
where:
bonds (distance) C4'-P energy: -18.090
bonds (distance) P-C4' energy: -21.975
flat angles C4'-P-C4' energy: -28.739
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -36.095
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -453.853808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.853808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.110955 (E_RNA)
where:
Base-Base interactions energy: -329.143
where: short stacking energy: -120.165
Base-Backbone interact. energy: -0.263
local terms energy: -126.705088
where:
bonds (distance) C4'-P energy: -24.743
bonds (distance) P-C4' energy: -24.887
flat angles C4'-P-C4' energy: -26.343
flat angles P-C4'-P energy: -17.870
tors. eta vs tors. theta energy: -32.862
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -421.068589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.068589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.013388 (E_RNA)
where:
Base-Base interactions energy: -303.536
where: short stacking energy: -108.414
Base-Backbone interact. energy: 0.358
local terms energy: -119.835105
where:
bonds (distance) C4'-P energy: -21.603
bonds (distance) P-C4' energy: -24.887
flat angles C4'-P-C4' energy: -22.863
flat angles P-C4'-P energy: -19.597
tors. eta vs tors. theta energy: -30.885
Dist. restrs. and SS energy: 1.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -431.357568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.357568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.758480 (E_RNA)
where:
Base-Base interactions energy: -314.845
where: short stacking energy: -116.436
Base-Backbone interact. energy: 1.472
local terms energy: -118.385171
where:
bonds (distance) C4'-P energy: -15.464
bonds (distance) P-C4' energy: -27.168
flat angles C4'-P-C4' energy: -23.797
flat angles P-C4'-P energy: -19.537
tors. eta vs tors. theta energy: -32.419
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -531.946404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.946404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.120693 (E_RNA)
where:
Base-Base interactions energy: -385.034
where: short stacking energy: -145.975
Base-Backbone interact. energy: -0.001
local terms energy: -147.085399
where:
bonds (distance) C4'-P energy: -20.750
bonds (distance) P-C4' energy: -27.953
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -44.888
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -536.647939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.647939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.655443 (E_RNA)
where:
Base-Base interactions energy: -377.631
where: short stacking energy: -149.931
Base-Backbone interact. energy: -0.000
local terms energy: -162.626514
where:
bonds (distance) C4'-P energy: -27.546
bonds (distance) P-C4' energy: -33.842
flat angles C4'-P-C4' energy: -33.127
flat angles P-C4'-P energy: -17.471
tors. eta vs tors. theta energy: -50.641
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.603 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -529.130263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.130263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.382719 (E_RNA)
where:
Base-Base interactions energy: -369.848
where: short stacking energy: -143.054
Base-Backbone interact. energy: -0.114
local terms energy: -159.876400
where:
bonds (distance) C4'-P energy: -32.278
bonds (distance) P-C4' energy: -30.926
flat angles C4'-P-C4' energy: -37.234
flat angles P-C4'-P energy: -15.357
tors. eta vs tors. theta energy: -44.081
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -518.479950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.479950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.747473 (E_RNA)
where:
Base-Base interactions energy: -368.163
where: short stacking energy: -136.034
Base-Backbone interact. energy: -1.066
local terms energy: -149.635918
where:
bonds (distance) C4'-P energy: -28.969
bonds (distance) P-C4' energy: -27.310
flat angles C4'-P-C4' energy: -34.484
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -37.029
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -511.168088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.168088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.648277 (E_RNA)
where:
Base-Base interactions energy: -359.937
where: short stacking energy: -146.337
Base-Backbone interact. energy: 0.586
local terms energy: -152.297309
where:
bonds (distance) C4'-P energy: -24.417
bonds (distance) P-C4' energy: -29.039
flat angles C4'-P-C4' energy: -29.717
flat angles P-C4'-P energy: -21.425
tors. eta vs tors. theta energy: -47.699
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -505.139268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.139268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.735362 (E_RNA)
where:
Base-Base interactions energy: -353.785
where: short stacking energy: -143.955
Base-Backbone interact. energy: -0.003
local terms energy: -151.947711
where:
bonds (distance) C4'-P energy: -24.272
bonds (distance) P-C4' energy: -28.831
flat angles C4'-P-C4' energy: -31.301
flat angles P-C4'-P energy: -22.172
tors. eta vs tors. theta energy: -45.372
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -486.009143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.009143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.474405 (E_RNA)
where:
Base-Base interactions energy: -362.803
where: short stacking energy: -135.938
Base-Backbone interact. energy: -0.583
local terms energy: -123.089075
where:
bonds (distance) C4'-P energy: -14.770
bonds (distance) P-C4' energy: -23.998
flat angles C4'-P-C4' energy: -25.862
flat angles P-C4'-P energy: -21.280
tors. eta vs tors. theta energy: -37.179
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: 8
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -417.596797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.596797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.510867 (E_RNA)
where:
Base-Base interactions energy: -310.210
where: short stacking energy: -113.590
Base-Backbone interact. energy: -0.671
local terms energy: -110.794142
where:
bonds (distance) C4'-P energy: -20.253
bonds (distance) P-C4' energy: -26.108
flat angles C4'-P-C4' energy: -24.140
flat angles P-C4'-P energy: -6.480
tors. eta vs tors. theta energy: -33.813
Dist. restrs. and SS energy: 3.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -440.208896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.208896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.275496 (E_RNA)
where:
Base-Base interactions energy: -327.461
where: short stacking energy: -115.597
Base-Backbone interact. energy: 4.490
local terms energy: -118.304609
where:
bonds (distance) C4'-P energy: -19.088
bonds (distance) P-C4' energy: -25.558
flat angles C4'-P-C4' energy: -21.627
flat angles P-C4'-P energy: -17.345
tors. eta vs tors. theta energy: -34.687
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -411.333889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.333889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.381919 (E_RNA)
where:
Base-Base interactions energy: -305.179
where: short stacking energy: -103.930
Base-Backbone interact. energy: -0.936
local terms energy: -106.266653
where:
bonds (distance) C4'-P energy: -22.654
bonds (distance) P-C4' energy: -16.872
flat angles C4'-P-C4' energy: -19.734
flat angles P-C4'-P energy: -17.399
tors. eta vs tors. theta energy: -29.608
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -551.741097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.741097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.031657 (E_RNA)
where:
Base-Base interactions energy: -380.359
where: short stacking energy: -152.823
Base-Backbone interact. energy: -0.613
local terms energy: -171.059297
where:
bonds (distance) C4'-P energy: -31.800
bonds (distance) P-C4' energy: -26.617
flat angles C4'-P-C4' energy: -34.138
flat angles P-C4'-P energy: -28.176
tors. eta vs tors. theta energy: -50.328
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -536.664544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.664544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.954902 (E_RNA)
where:
Base-Base interactions energy: -378.257
where: short stacking energy: -144.292
Base-Backbone interact. energy: -0.952
local terms energy: -158.774962
where:
bonds (distance) C4'-P energy: -26.667
bonds (distance) P-C4' energy: -30.667
flat angles C4'-P-C4' energy: -31.799
flat angles P-C4'-P energy: -20.226
tors. eta vs tors. theta energy: -49.416
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -504.374456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.374456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.968373 (E_RNA)
where:
Base-Base interactions energy: -361.689
where: short stacking energy: -136.760
Base-Backbone interact. energy: -0.374
local terms energy: -142.905333
where:
bonds (distance) C4'-P energy: -24.940
bonds (distance) P-C4' energy: -27.519
flat angles C4'-P-C4' energy: -29.708
flat angles P-C4'-P energy: -21.429
tors. eta vs tors. theta energy: -39.309
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: 4, replica: 6
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -511.542968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.542968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.232577 (E_RNA)
where:
Base-Base interactions energy: -370.009
where: short stacking energy: -141.688
Base-Backbone interact. energy: -0.712
local terms energy: -141.510738
where:
bonds (distance) C4'-P energy: -21.057
bonds (distance) P-C4' energy: -28.969
flat angles C4'-P-C4' energy: -23.222
flat angles P-C4'-P energy: -22.731
tors. eta vs tors. theta energy: -45.532
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -510.833447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.833447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.169507 (E_RNA)
where:
Base-Base interactions energy: -366.710
where: short stacking energy: -145.194
Base-Backbone interact. energy: -0.020
local terms energy: -144.439380
where:
bonds (distance) C4'-P energy: -23.683
bonds (distance) P-C4' energy: -22.896
flat angles C4'-P-C4' energy: -30.115
flat angles P-C4'-P energy: -24.006
tors. eta vs tors. theta energy: -43.739
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: 5
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -506.571956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.571956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.951129 (E_RNA)
where:
Base-Base interactions energy: -366.646
where: short stacking energy: -141.245
Base-Backbone interact. energy: -0.046
local terms energy: -140.259223
where:
bonds (distance) C4'-P energy: -27.143
bonds (distance) P-C4' energy: -22.825
flat angles C4'-P-C4' energy: -22.886
flat angles P-C4'-P energy: -21.302
tors. eta vs tors. theta energy: -46.103
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: 8
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -436.762590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.762590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.607910 (E_RNA)
where:
Base-Base interactions energy: -302.934
where: short stacking energy: -116.103
Base-Backbone interact. energy: 1.992
local terms energy: -138.665356
where:
bonds (distance) C4'-P energy: -22.039
bonds (distance) P-C4' energy: -30.293
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -22.062
tors. eta vs tors. theta energy: -32.967
Dist. restrs. and SS energy: 2.845 (S_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: 60
Temperature: 1.250000
Total energy: -483.660847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.660847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.137466 (E_RNA)
where:
Base-Base interactions energy: -344.500
where: short stacking energy: -135.838
Base-Backbone interact. energy: -0.268
local terms energy: -139.369790
where:
bonds (distance) C4'-P energy: -28.596
bonds (distance) P-C4' energy: -21.556
flat angles C4'-P-C4' energy: -30.004
flat angles P-C4'-P energy: -19.071
tors. eta vs tors. theta energy: -40.143
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -426.759238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.759238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.603494 (E_RNA)
where:
Base-Base interactions energy: -313.043
where: short stacking energy: -108.786
Base-Backbone interact. energy: 2.873
local terms energy: -120.433424
where:
bonds (distance) C4'-P energy: -24.129
bonds (distance) P-C4' energy: -21.841
flat angles C4'-P-C4' energy: -27.920
flat angles P-C4'-P energy: -16.681
tors. eta vs tors. theta energy: -29.862
Dist. restrs. and SS energy: 3.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -439.704246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.704246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.649621 (E_RNA)
where:
Base-Base interactions energy: -331.900
where: short stacking energy: -129.104
Base-Backbone interact. energy: 0.200
local terms energy: -111.935561
where:
bonds (distance) C4'-P energy: -17.963
bonds (distance) P-C4' energy: -18.406
flat angles C4'-P-C4' energy: -26.501
flat angles P-C4'-P energy: -16.371
tors. eta vs tors. theta energy: -32.694
Dist. restrs. and SS energy: 1.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -551.967661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.967661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.281683 (E_RNA)
where:
Base-Base interactions energy: -386.800
where: short stacking energy: -149.006
Base-Backbone interact. energy: -0.042
local terms energy: -165.539806
where:
bonds (distance) C4'-P energy: -29.487
bonds (distance) P-C4' energy: -30.835
flat angles C4'-P-C4' energy: -31.042
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -50.507
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -513.103468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.103468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.621723 (E_RNA)
where:
Base-Base interactions energy: -374.855
where: short stacking energy: -137.357
Base-Backbone interact. energy: -0.472
local terms energy: -138.294846
where:
bonds (distance) C4'-P energy: -23.705
bonds (distance) P-C4' energy: -25.867
flat angles C4'-P-C4' energy: -29.949
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -35.368
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: 3, replica: 3
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -534.599578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.599578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.679701 (E_RNA)
where:
Base-Base interactions energy: -386.033
where: short stacking energy: -149.660
Base-Backbone interact. energy: -0.219
local terms energy: -149.869644
where:
bonds (distance) C4'-P energy: -27.650
bonds (distance) P-C4' energy: -26.739
flat angles C4'-P-C4' energy: -28.142
flat angles P-C4'-P energy: -19.892
tors. eta vs tors. theta energy: -47.448
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -514.291006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.291006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.022255 (E_RNA)
where:
Base-Base interactions energy: -371.238
where: short stacking energy: -148.552
Base-Backbone interact. energy: -0.001
local terms energy: -143.783224
where:
bonds (distance) C4'-P energy: -24.137
bonds (distance) P-C4' energy: -26.219
flat angles C4'-P-C4' energy: -26.965
flat angles P-C4'-P energy: -23.663
tors. eta vs tors. theta energy: -42.800
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: 5, replica: 6
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -508.025219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.025219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.579037 (E_RNA)
where:
Base-Base interactions energy: -360.703
where: short stacking energy: -136.955
Base-Backbone interact. energy: 0.045
local terms energy: -147.920783
where:
bonds (distance) C4'-P energy: -29.481
bonds (distance) P-C4' energy: -23.718
flat angles C4'-P-C4' energy: -28.353
flat angles P-C4'-P energy: -23.622
tors. eta vs tors. theta energy: -42.747
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -506.939425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.939425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.861796 (E_RNA)
where:
Base-Base interactions energy: -362.687
where: short stacking energy: -141.180
Base-Backbone interact. energy: -0.019
local terms energy: -145.155505
where:
bonds (distance) C4'-P energy: -23.370
bonds (distance) P-C4' energy: -27.976
flat angles C4'-P-C4' energy: -25.363
flat angles P-C4'-P energy: -22.282
tors. eta vs tors. theta energy: -46.164
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: 7, replica: 8
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -435.818416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.818416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.051336 (E_RNA)
where:
Base-Base interactions energy: -310.735
where: short stacking energy: -115.579
Base-Backbone interact. energy: 1.427
local terms energy: -129.742971
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -24.696
flat angles C4'-P-C4' energy: -26.725
flat angles P-C4'-P energy: -19.419
tors. eta vs tors. theta energy: -32.663
Dist. restrs. and SS energy: 3.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -478.055068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.055068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.248174 (E_RNA)
where:
Base-Base interactions energy: -340.634
where: short stacking energy: -125.717
Base-Backbone interact. energy: 0.320
local terms energy: -137.933928
where:
bonds (distance) C4'-P energy: -23.308
bonds (distance) P-C4' energy: -30.406
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -16.338
tors. eta vs tors. theta energy: -35.744
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -444.953989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.953989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.141720 (E_RNA)
where:
Base-Base interactions energy: -316.145
where: short stacking energy: -121.258
Base-Backbone interact. energy: 1.828
local terms energy: -131.824630
where:
bonds (distance) C4'-P energy: -23.888
bonds (distance) P-C4' energy: -26.638
flat angles C4'-P-C4' energy: -26.757
flat angles P-C4'-P energy: -20.138
tors. eta vs tors. theta energy: -34.403
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -417.908730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.908730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.668122 (E_RNA)
where:
Base-Base interactions energy: -309.355
where: short stacking energy: -106.789
Base-Backbone interact. energy: -0.265
local terms energy: -111.048262
where:
bonds (distance) C4'-P energy: -20.211
bonds (distance) P-C4' energy: -12.255
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -13.380
tors. eta vs tors. theta energy: -34.812
Dist. restrs. and SS energy: 2.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -524.364637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.364637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.802320 (E_RNA)
where:
Base-Base interactions energy: -383.242
where: short stacking energy: -141.725
Base-Backbone interact. energy: 4.268
local terms energy: -145.827777
where:
bonds (distance) C4'-P energy: -28.268
bonds (distance) P-C4' energy: -28.340
flat angles C4'-P-C4' energy: -27.751
flat angles P-C4'-P energy: -23.897
tors. eta vs tors. theta energy: -37.573
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -536.806221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.806221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.914758 (E_RNA)
where:
Base-Base interactions energy: -379.675
where: short stacking energy: -148.947
Base-Backbone interact. energy: -0.006
local terms energy: -157.298623
where:
bonds (distance) C4'-P energy: -22.755
bonds (distance) P-C4' energy: -30.870
flat angles C4'-P-C4' energy: -32.792
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -48.141
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -535.420575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.420575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.051218 (E_RNA)
where:
Base-Base interactions energy: -377.735
where: short stacking energy: -149.684
Base-Backbone interact. energy: -0.002
local terms energy: -158.314582
where:
bonds (distance) C4'-P energy: -21.269
bonds (distance) P-C4' energy: -26.707
flat angles C4'-P-C4' energy: -33.897
flat angles P-C4'-P energy: -26.302
tors. eta vs tors. theta energy: -50.140
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: 4, replica: 9
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -513.250225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.250225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.528705 (E_RNA)
where:
Base-Base interactions energy: -358.184
where: short stacking energy: -141.590
Base-Backbone interact. energy: -0.198
local terms energy: -155.149347
where:
bonds (distance) C4'-P energy: -22.311
bonds (distance) P-C4' energy: -30.340
flat angles C4'-P-C4' energy: -34.167
flat angles P-C4'-P energy: -23.313
tors. eta vs tors. theta energy: -45.018
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -505.022429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.022429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.283046 (E_RNA)
where:
Base-Base interactions energy: -366.976
where: short stacking energy: -139.133
Base-Backbone interact. energy: -0.393
local terms energy: -137.914548
where:
bonds (distance) C4'-P energy: -23.469
bonds (distance) P-C4' energy: -23.088
flat angles C4'-P-C4' energy: -28.047
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -41.898
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: 62
Temperature: 1.150000
Total energy: -507.503402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.503402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.768688 (E_RNA)
where:
Base-Base interactions energy: -354.501
where: short stacking energy: -141.314
Base-Backbone interact. energy: -0.003
local terms energy: -153.265010
where:
bonds (distance) C4'-P energy: -24.275
bonds (distance) P-C4' energy: -27.329
flat angles C4'-P-C4' energy: -33.268
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -48.577
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: 4
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -469.440086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.440086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.073440 (E_RNA)
where:
Base-Base interactions energy: -341.676
where: short stacking energy: -116.383
Base-Backbone interact. energy: -1.886
local terms energy: -127.511566
where:
bonds (distance) C4'-P energy: -22.981
bonds (distance) P-C4' energy: -23.797
flat angles C4'-P-C4' energy: -28.955
flat angles P-C4'-P energy: -19.296
tors. eta vs tors. theta energy: -32.483
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -421.515015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.515015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.460777 (E_RNA)
where:
Base-Base interactions energy: -294.566
where: short stacking energy: -110.136
Base-Backbone interact. energy: -0.769
local terms energy: -130.125412
where:
bonds (distance) C4'-P energy: -23.801
bonds (distance) P-C4' energy: -32.750
flat angles C4'-P-C4' energy: -26.992
flat angles P-C4'-P energy: -15.659
tors. eta vs tors. theta energy: -30.923
Dist. restrs. and SS energy: 3.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -430.195547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.195547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.983015 (E_RNA)
where:
Base-Base interactions energy: -308.066
where: short stacking energy: -124.505
Base-Backbone interact. energy: 0.536
local terms energy: -125.473441
where:
bonds (distance) C4'-P energy: -23.735
bonds (distance) P-C4' energy: -28.072
flat angles C4'-P-C4' energy: -24.113
flat angles P-C4'-P energy: -13.830
tors. eta vs tors. theta energy: -35.723
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -421.633597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.633597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.778026 (E_RNA)
where:
Base-Base interactions energy: -305.631
where: short stacking energy: -112.375
Base-Backbone interact. energy: 1.258
local terms energy: -122.404753
where:
bonds (distance) C4'-P energy: -24.223
bonds (distance) P-C4' energy: -23.822
flat angles C4'-P-C4' energy: -20.882
flat angles P-C4'-P energy: -20.057
tors. eta vs tors. theta energy: -33.420
Dist. restrs. and SS energy: 5.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -531.109580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.109580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.508208 (E_RNA)
where:
Base-Base interactions energy: -389.878
where: short stacking energy: -141.110
Base-Backbone interact. energy: -1.569
local terms energy: -140.060936
where:
bonds (distance) C4'-P energy: -26.004
bonds (distance) P-C4' energy: -25.558
flat angles C4'-P-C4' energy: -30.848
flat angles P-C4'-P energy: -17.460
tors. eta vs tors. theta energy: -40.191
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: 3
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -536.078758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.078758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.378366 (E_RNA)
where:
Base-Base interactions energy: -378.799
where: short stacking energy: -149.981
Base-Backbone interact. energy: -0.041
local terms energy: -157.538432
where:
bonds (distance) C4'-P energy: -21.425
bonds (distance) P-C4' energy: -29.279
flat angles C4'-P-C4' energy: -31.991
flat angles P-C4'-P energy: -24.480
tors. eta vs tors. theta energy: -50.364
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -543.887457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.887457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.283582 (E_RNA)
where:
Base-Base interactions energy: -385.820
where: short stacking energy: -153.113
Base-Backbone interact. energy: -0.001
local terms energy: -158.716353
where:
bonds (distance) C4'-P energy: -27.502
bonds (distance) P-C4' energy: -27.068
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -23.658
tors. eta vs tors. theta energy: -51.687
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -524.119829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.119829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.192617 (E_RNA)
where:
Base-Base interactions energy: -371.348
where: short stacking energy: -149.337
Base-Backbone interact. energy: -0.321
local terms energy: -152.523597
where:
bonds (distance) C4'-P energy: -24.930
bonds (distance) P-C4' energy: -30.687
flat angles C4'-P-C4' energy: -27.564
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -48.811
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -510.905983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.905983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.740651 (E_RNA)
where:
Base-Base interactions energy: -361.897
where: short stacking energy: -144.544
Base-Backbone interact. energy: 0.075
local terms energy: -149.918536
where:
bonds (distance) C4'-P energy: -24.256
bonds (distance) P-C4' energy: -27.015
flat angles C4'-P-C4' energy: -28.872
flat angles P-C4'-P energy: -23.369
tors. eta vs tors. theta energy: -46.406
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: 6, replica: 6
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -503.170956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.170956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.946179 (E_RNA)
where:
Base-Base interactions energy: -352.115
where: short stacking energy: -138.715
Base-Backbone interact. energy: -0.072
local terms energy: -151.759937
where:
bonds (distance) C4'-P energy: -26.546
bonds (distance) P-C4' energy: -33.065
flat angles C4'-P-C4' energy: -26.150
flat angles P-C4'-P energy: -18.211
tors. eta vs tors. theta energy: -47.788
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -491.600332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.600332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.813641 (E_RNA)
where:
Base-Base interactions energy: -354.305
where: short stacking energy: -136.988
Base-Backbone interact. energy: 0.103
local terms energy: -137.611538
where:
bonds (distance) C4'-P energy: -25.256
bonds (distance) P-C4' energy: -18.349
flat angles C4'-P-C4' energy: -29.746
flat angles P-C4'-P energy: -23.576
tors. eta vs tors. theta energy: -40.684
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -465.450412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.450412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.009994 (E_RNA)
where:
Base-Base interactions energy: -335.514
where: short stacking energy: -116.578
Base-Backbone interact. energy: 0.063
local terms energy: -131.559784
where:
bonds (distance) C4'-P energy: -22.190
bonds (distance) P-C4' energy: -29.358
flat angles C4'-P-C4' energy: -28.114
flat angles P-C4'-P energy: -17.817
tors. eta vs tors. theta energy: -34.081
Dist. restrs. and SS energy: 1.560 (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: 8
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -419.212901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.212901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.323985 (E_RNA)
where:
Base-Base interactions energy: -297.777
where: short stacking energy: -111.374
Base-Backbone interact. energy: 0.656
local terms energy: -128.203746
where:
bonds (distance) C4'-P energy: -20.397
bonds (distance) P-C4' energy: -22.528
flat angles C4'-P-C4' energy: -26.350
flat angles P-C4'-P energy: -18.362
tors. eta vs tors. theta energy: -40.566
Dist. restrs. and SS energy: 6.111 (S_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: 63
Temperature: 1.350000
Total energy: -418.793522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.793522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.730594 (E_RNA)
where:
Base-Base interactions energy: -301.222
where: short stacking energy: -109.960
Base-Backbone interact. energy: -1.027
local terms energy: -119.482265
where:
bonds (distance) C4'-P energy: -18.261
bonds (distance) P-C4' energy: -21.801
flat angles C4'-P-C4' energy: -29.533
flat angles P-C4'-P energy: -16.074
tors. eta vs tors. theta energy: -33.814
Dist. restrs. and SS energy: 2.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -543.650740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.650740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.993988 (E_RNA)
where:
Base-Base interactions energy: -386.780
where: short stacking energy: -148.925
Base-Backbone interact. energy: -0.001
local terms energy: -157.212399
where:
bonds (distance) C4'-P energy: -27.732
bonds (distance) P-C4' energy: -24.494
flat angles C4'-P-C4' energy: -29.560
flat angles P-C4'-P energy: -25.478
tors. eta vs tors. theta energy: -49.948
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -520.867457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.867457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.376527 (E_RNA)
where:
Base-Base interactions energy: -372.964
where: short stacking energy: -138.844
Base-Backbone interact. energy: 0.012
local terms energy: -148.621071
where:
bonds (distance) C4'-P energy: -26.943
bonds (distance) P-C4' energy: -30.916
flat angles C4'-P-C4' energy: -31.412
flat angles P-C4'-P energy: -19.418
tors. eta vs tors. theta energy: -39.932
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -537.825742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.825742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.210851 (E_RNA)
where:
Base-Base interactions energy: -383.130
where: short stacking energy: -144.422
Base-Backbone interact. energy: -0.002
local terms energy: -155.079326
where:
bonds (distance) C4'-P energy: -22.937
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -31.014
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -50.099
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: 64
Temperature: 1.050000
Total energy: -531.347401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.347401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.495536 (E_RNA)
where:
Base-Base interactions energy: -374.055
where: short stacking energy: -147.036
Base-Backbone interact. energy: -0.006
local terms energy: -158.435201
where:
bonds (distance) C4'-P energy: -31.166
bonds (distance) P-C4' energy: -26.242
flat angles C4'-P-C4' energy: -31.961
flat angles P-C4'-P energy: -20.145
tors. eta vs tors. theta energy: -48.921
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -511.993971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.993971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.857927 (E_RNA)
where:
Base-Base interactions energy: -375.406
where: short stacking energy: -142.686
Base-Backbone interact. energy: -0.023
local terms energy: -137.429078
where:
bonds (distance) C4'-P energy: -19.945
bonds (distance) P-C4' energy: -19.255
flat angles C4'-P-C4' energy: -31.733
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -46.188
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -504.266825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.266825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.930240 (E_RNA)
where:
Base-Base interactions energy: -363.004
where: short stacking energy: -148.571
Base-Backbone interact. energy: -0.043
local terms energy: -141.883089
where:
bonds (distance) C4'-P energy: -24.298
bonds (distance) P-C4' energy: -20.640
flat angles C4'-P-C4' energy: -30.213
flat angles P-C4'-P energy: -20.150
tors. eta vs tors. theta energy: -46.581
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -474.519461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.519461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.939285 (E_RNA)
where:
Base-Base interactions energy: -347.938
where: short stacking energy: -130.372
Base-Backbone interact. energy: -0.050
local terms energy: -126.951259
where:
bonds (distance) C4'-P energy: -25.073
bonds (distance) P-C4' energy: -20.865
flat angles C4'-P-C4' energy: -20.186
flat angles P-C4'-P energy: -22.551
tors. eta vs tors. theta energy: -38.277
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: 2
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -449.083537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.083537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.571987 (E_RNA)
where:
Base-Base interactions energy: -324.364
where: short stacking energy: -121.376
Base-Backbone interact. energy: -0.446
local terms energy: -125.762124
where:
bonds (distance) C4'-P energy: -20.584
bonds (distance) P-C4' energy: -21.592
flat angles C4'-P-C4' energy: -30.605
flat angles P-C4'-P energy: -18.055
tors. eta vs tors. theta energy: -34.927
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: 9, replica: 8
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -418.361547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.361547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.921333 (E_RNA)
where:
Base-Base interactions energy: -299.405
where: short stacking energy: -113.604
Base-Backbone interact. energy: -0.108
local terms energy: -121.408096
where:
bonds (distance) C4'-P energy: -26.703
bonds (distance) P-C4' energy: -25.305
flat angles C4'-P-C4' energy: -23.408
flat angles P-C4'-P energy: -13.226
tors. eta vs tors. theta energy: -32.766
Dist. restrs. and SS energy: 2.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -432.008322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.008322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.345689 (E_RNA)
where:
Base-Base interactions energy: -316.234
where: short stacking energy: -110.886
Base-Backbone interact. energy: 0.059
local terms energy: -117.171123
where:
bonds (distance) C4'-P energy: -17.164
bonds (distance) P-C4' energy: -18.855
flat angles C4'-P-C4' energy: -25.132
flat angles P-C4'-P energy: -19.374
tors. eta vs tors. theta energy: -36.646
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -545.254852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.254852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.420370 (E_RNA)
where:
Base-Base interactions energy: -385.575
where: short stacking energy: -155.029
Base-Backbone interact. energy: -0.007
local terms energy: -159.838089
where:
bonds (distance) C4'-P energy: -25.761
bonds (distance) P-C4' energy: -28.051
flat angles C4'-P-C4' energy: -28.697
flat angles P-C4'-P energy: -27.783
tors. eta vs tors. theta energy: -49.546
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: 9
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -534.218058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.218058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.574618 (E_RNA)
where:
Base-Base interactions energy: -384.079
where: short stacking energy: -150.687
Base-Backbone interact. energy: -0.005
local terms energy: -150.490447
where:
bonds (distance) C4'-P energy: -22.193
bonds (distance) P-C4' energy: -23.469
flat angles C4'-P-C4' energy: -32.578
flat angles P-C4'-P energy: -22.528
tors. eta vs tors. theta energy: -49.723
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: 10
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -507.328667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.328667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.671329 (E_RNA)
where:
Base-Base interactions energy: -370.883
where: short stacking energy: -139.625
Base-Backbone interact. energy: 4.370
local terms energy: -141.158248
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -24.380
flat angles C4'-P-C4' energy: -29.953
flat angles P-C4'-P energy: -20.255
tors. eta vs tors. theta energy: -37.922
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -523.441782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.441782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.728068 (E_RNA)
where:
Base-Base interactions energy: -371.911
where: short stacking energy: -146.943
Base-Backbone interact. energy: -0.002
local terms energy: -152.814947
where:
bonds (distance) C4'-P energy: -24.333
bonds (distance) P-C4' energy: -28.040
flat angles C4'-P-C4' energy: -33.069
flat angles P-C4'-P energy: -20.711
tors. eta vs tors. theta energy: -46.661
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -526.455506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.455506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.455506 (E_RNA)
where:
Base-Base interactions energy: -373.617
where: short stacking energy: -142.768
Base-Backbone interact. energy: -0.293
local terms energy: -152.545608
where:
bonds (distance) C4'-P energy: -24.316
bonds (distance) P-C4' energy: -25.160
flat angles C4'-P-C4' energy: -31.328
flat angles P-C4'-P energy: -24.706
tors. eta vs tors. theta energy: -47.036
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -508.066344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.066344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.616140 (E_RNA)
where:
Base-Base interactions energy: -363.427
where: short stacking energy: -131.773
Base-Backbone interact. energy: -0.011
local terms energy: -145.178318
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -26.601
flat angles C4'-P-C4' energy: -23.798
flat angles P-C4'-P energy: -18.046
tors. eta vs tors. theta energy: -47.087
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: 7, replica: 4
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -471.937412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.937412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.322604 (E_RNA)
where:
Base-Base interactions energy: -348.759
where: short stacking energy: -125.703
Base-Backbone interact. energy: 1.025
local terms energy: -124.589057
where:
bonds (distance) C4'-P energy: -21.916
bonds (distance) P-C4' energy: -21.447
flat angles C4'-P-C4' energy: -31.212
flat angles P-C4'-P energy: -14.087
tors. eta vs tors. theta energy: -35.927
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: 8, replica: 2
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -444.667271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.667271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.411751 (E_RNA)
where:
Base-Base interactions energy: -318.669
where: short stacking energy: -110.920
Base-Backbone interact. energy: -1.812
local terms energy: -124.930751
where:
bonds (distance) C4'-P energy: -23.972
bonds (distance) P-C4' energy: -27.338
flat angles C4'-P-C4' energy: -26.542
flat angles P-C4'-P energy: -14.986
tors. eta vs tors. theta energy: -32.092
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -428.854714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.854714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.861755 (E_RNA)
where:
Base-Base interactions energy: -298.700
where: short stacking energy: -107.951
Base-Backbone interact. energy: -0.886
local terms energy: -132.276130
where:
bonds (distance) C4'-P energy: -22.017
bonds (distance) P-C4' energy: -33.420
flat angles C4'-P-C4' energy: -24.754
flat angles P-C4'-P energy: -19.829
tors. eta vs tors. theta energy: -32.257
Dist. restrs. and SS energy: 3.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -445.276712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.276712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.669340 (E_RNA)
where:
Base-Base interactions energy: -328.886
where: short stacking energy: -121.971
Base-Backbone interact. energy: -0.674
local terms energy: -118.109739
where:
bonds (distance) C4'-P energy: -26.040
bonds (distance) P-C4' energy: -22.522
flat angles C4'-P-C4' energy: -22.835
flat angles P-C4'-P energy: -10.856
tors. eta vs tors. theta energy: -35.857
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -553.188922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.188922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.577072 (E_RNA)
where:
Base-Base interactions energy: -386.923
where: short stacking energy: -154.032
Base-Backbone interact. energy: -0.008
local terms energy: -167.215470
where:
bonds (distance) C4'-P energy: -26.849
bonds (distance) P-C4' energy: -31.918
flat angles C4'-P-C4' energy: -32.890
flat angles P-C4'-P energy: -25.085
tors. eta vs tors. theta energy: -50.474
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -529.630727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.630727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.012899 (E_RNA)
where:
Base-Base interactions energy: -381.036
where: short stacking energy: -148.325
Base-Backbone interact. energy: -0.001
local terms energy: -148.975644
where:
bonds (distance) C4'-P energy: -22.404
bonds (distance) P-C4' energy: -22.650
flat angles C4'-P-C4' energy: -31.673
flat angles P-C4'-P energy: -22.091
tors. eta vs tors. theta energy: -50.158
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: 5
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -539.644662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.644662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.994728 (E_RNA)
where:
Base-Base interactions energy: -383.617
where: short stacking energy: -152.085
Base-Backbone interact. energy: -0.000
local terms energy: -156.376942
where:
bonds (distance) C4'-P energy: -25.508
bonds (distance) P-C4' energy: -30.229
flat angles C4'-P-C4' energy: -30.086
flat angles P-C4'-P energy: -20.754
tors. eta vs tors. theta energy: -49.799
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: 4, replica: 10
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -507.475773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.475773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.837412 (E_RNA)
where:
Base-Base interactions energy: -369.264
where: short stacking energy: -140.348
Base-Backbone interact. energy: -0.162
local terms energy: -139.231923
where:
bonds (distance) C4'-P energy: -25.892
bonds (distance) P-C4' energy: -25.836
flat angles C4'-P-C4' energy: -31.238
flat angles P-C4'-P energy: -14.437
tors. eta vs tors. theta energy: -41.829
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -518.332270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.332270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.753826 (E_RNA)
where:
Base-Base interactions energy: -367.902
where: short stacking energy: -145.747
Base-Backbone interact. energy: -0.162
local terms energy: -151.366775
where:
bonds (distance) C4'-P energy: -25.283
bonds (distance) P-C4' energy: -30.071
flat angles C4'-P-C4' energy: -24.411
flat angles P-C4'-P energy: -23.978
tors. eta vs tors. theta energy: -47.624
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -516.522232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.522232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.580407 (E_RNA)
where:
Base-Base interactions energy: -365.872
where: short stacking energy: -147.141
Base-Backbone interact. energy: -0.415
local terms energy: -151.293261
where:
bonds (distance) C4'-P energy: -26.994
bonds (distance) P-C4' energy: -26.168
flat angles C4'-P-C4' energy: -29.961
flat angles P-C4'-P energy: -19.729
tors. eta vs tors. theta energy: -48.441
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -465.204936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.204936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.675280 (E_RNA)
where:
Base-Base interactions energy: -343.313
where: short stacking energy: -121.658
Base-Backbone interact. energy: -0.730
local terms energy: -121.632342
where:
bonds (distance) C4'-P energy: -17.725
bonds (distance) P-C4' energy: -23.530
flat angles C4'-P-C4' energy: -25.748
flat angles P-C4'-P energy: -19.758
tors. eta vs tors. theta energy: -34.871
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: 2
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -458.113683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.113683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.051539 (E_RNA)
where:
Base-Base interactions energy: -329.006
where: short stacking energy: -114.122
Base-Backbone interact. energy: -0.145
local terms energy: -130.704775
where:
bonds (distance) C4'-P energy: -24.902
bonds (distance) P-C4' energy: -21.826
flat angles C4'-P-C4' energy: -28.235
flat angles P-C4'-P energy: -19.210
tors. eta vs tors. theta energy: -36.532
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -458.178236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.178236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.443061 (E_RNA)
where:
Base-Base interactions energy: -337.035
where: short stacking energy: -119.553
Base-Backbone interact. energy: 0.360
local terms energy: -122.768565
where:
bonds (distance) C4'-P energy: -17.976
bonds (distance) P-C4' energy: -20.496
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -14.748
tors. eta vs tors. theta energy: -38.355
Dist. restrs. and SS energy: 1.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -389.332170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.332170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.800070 (E_RNA)
where:
Base-Base interactions energy: -281.746
where: short stacking energy: -102.039
Base-Backbone interact. energy: 3.380
local terms energy: -114.433124
where:
bonds (distance) C4'-P energy: -20.390
bonds (distance) P-C4' energy: -24.384
flat angles C4'-P-C4' energy: -24.291
flat angles P-C4'-P energy: -14.474
tors. eta vs tors. theta energy: -30.894
Dist. restrs. and SS energy: 3.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -539.919847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.919847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.229220 (E_RNA)
where:
Base-Base interactions energy: -377.172
where: short stacking energy: -142.298
Base-Backbone interact. energy: -0.023
local terms energy: -163.636917
where:
bonds (distance) C4'-P energy: -23.356
bonds (distance) P-C4' energy: -33.181
flat angles C4'-P-C4' energy: -29.839
flat angles P-C4'-P energy: -28.298
tors. eta vs tors. theta energy: -48.963
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -536.902454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.902454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.583284 (E_RNA)
where:
Base-Base interactions energy: -386.323
where: short stacking energy: -146.629
Base-Backbone interact. energy: -0.001
local terms energy: -151.258861
where:
bonds (distance) C4'-P energy: -24.570
bonds (distance) P-C4' energy: -27.455
flat angles C4'-P-C4' energy: -31.292
flat angles P-C4'-P energy: -23.581
tors. eta vs tors. theta energy: -44.361
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: 3, replica: 3
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -525.691288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.691288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.980840 (E_RNA)
where:
Base-Base interactions energy: -376.258
where: short stacking energy: -134.351
Base-Backbone interact. energy: 0.383
local terms energy: -150.106320
where:
bonds (distance) C4'-P energy: -28.100
bonds (distance) P-C4' energy: -29.457
flat angles C4'-P-C4' energy: -28.706
flat angles P-C4'-P energy: -22.562
tors. eta vs tors. theta energy: -41.281
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: 6
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -515.735309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.735309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.172519 (E_RNA)
where:
Base-Base interactions energy: -363.802
where: short stacking energy: -141.202
Base-Backbone interact. energy: -0.028
local terms energy: -152.342833
where:
bonds (distance) C4'-P energy: -30.979
bonds (distance) P-C4' energy: -26.915
flat angles C4'-P-C4' energy: -23.963
flat angles P-C4'-P energy: -26.208
tors. eta vs tors. theta energy: -44.277
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: 10
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -492.279962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.279962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.290946 (E_RNA)
where:
Base-Base interactions energy: -353.910
where: short stacking energy: -128.077
Base-Backbone interact. energy: -0.095
local terms energy: -139.826721
where:
bonds (distance) C4'-P energy: -21.745
bonds (distance) P-C4' energy: -30.128
flat angles C4'-P-C4' energy: -32.615
flat angles P-C4'-P energy: -20.867
tors. eta vs tors. theta energy: -34.471
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -505.924575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.924575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.093799 (E_RNA)
where:
Base-Base interactions energy: -367.300
where: short stacking energy: -143.384
Base-Backbone interact. energy: -0.346
local terms energy: -138.448180
where:
bonds (distance) C4'-P energy: -24.404
bonds (distance) P-C4' energy: -23.139
flat angles C4'-P-C4' energy: -25.799
flat angles P-C4'-P energy: -18.339
tors. eta vs tors. theta energy: -46.766
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: 67
Temperature: 1.200000
Total energy: -474.559059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.559059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.456626 (E_RNA)
where:
Base-Base interactions energy: -340.463
where: short stacking energy: -126.380
Base-Backbone interact. energy: -0.408
local terms energy: -134.585940
where:
bonds (distance) C4'-P energy: -23.609
bonds (distance) P-C4' energy: -27.542
flat angles C4'-P-C4' energy: -31.169
flat angles P-C4'-P energy: -15.543
tors. eta vs tors. theta energy: -36.723
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -462.360055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.360055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.542862 (E_RNA)
where:
Base-Base interactions energy: -341.301
where: short stacking energy: -126.103
Base-Backbone interact. energy: 3.176
local terms energy: -125.417574
where:
bonds (distance) C4'-P energy: -19.791
bonds (distance) P-C4' energy: -20.453
flat angles C4'-P-C4' energy: -28.325
flat angles P-C4'-P energy: -18.847
tors. eta vs tors. theta energy: -38.003
Dist. restrs. and SS energy: 1.183 (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: 7
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -441.637750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.637750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.806445 (E_RNA)
where:
Base-Base interactions energy: -317.576
where: short stacking energy: -111.565
Base-Backbone interact. energy: 0.634
local terms energy: -126.938936
where:
bonds (distance) C4'-P energy: -22.063
bonds (distance) P-C4' energy: -29.281
flat angles C4'-P-C4' energy: -27.373
flat angles P-C4'-P energy: -18.887
tors. eta vs tors. theta energy: -29.336
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -397.579761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.579761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.619288 (E_RNA)
where:
Base-Base interactions energy: -291.477
where: short stacking energy: -104.600
Base-Backbone interact. energy: -0.474
local terms energy: -107.668392
where:
bonds (distance) C4'-P energy: -16.485
bonds (distance) P-C4' energy: -16.254
flat angles C4'-P-C4' energy: -27.440
flat angles P-C4'-P energy: -16.112
tors. eta vs tors. theta energy: -31.377
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -548.805987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.805987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.226931 (E_RNA)
where:
Base-Base interactions energy: -382.789
where: short stacking energy: -152.724
Base-Backbone interact. energy: -0.002
local terms energy: -166.435641
where:
bonds (distance) C4'-P energy: -28.974
bonds (distance) P-C4' energy: -30.441
flat angles C4'-P-C4' energy: -31.629
flat angles P-C4'-P energy: -23.764
tors. eta vs tors. theta energy: -51.627
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: 68
Temperature: 0.950000
Total energy: -536.009773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.009773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.162899 (E_RNA)
where:
Base-Base interactions energy: -375.926
where: short stacking energy: -145.533
Base-Backbone interact. energy: -0.086
local terms energy: -160.151227
where:
bonds (distance) C4'-P energy: -27.928
bonds (distance) P-C4' energy: -33.451
flat angles C4'-P-C4' energy: -30.952
flat angles P-C4'-P energy: -23.529
tors. eta vs tors. theta energy: -44.291
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -515.966146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.966146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.411427 (E_RNA)
where:
Base-Base interactions energy: -376.964
where: short stacking energy: -144.990
Base-Backbone interact. energy: -0.116
local terms energy: -139.330971
where:
bonds (distance) C4'-P energy: -12.569
bonds (distance) P-C4' energy: -27.655
flat angles C4'-P-C4' energy: -31.377
flat angles P-C4'-P energy: -20.747
tors. eta vs tors. theta energy: -46.984
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: 4, replica: 3
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -526.597113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.597113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.159664 (E_RNA)
where:
Base-Base interactions energy: -374.096
where: short stacking energy: -145.673
Base-Backbone interact. energy: -0.303
local terms energy: -152.760548
where:
bonds (distance) C4'-P energy: -29.293
bonds (distance) P-C4' energy: -35.252
flat angles C4'-P-C4' energy: -25.999
flat angles P-C4'-P energy: -16.014
tors. eta vs tors. theta energy: -46.202
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: 5, replica: 1
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -515.694578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.694578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.003695 (E_RNA)
where:
Base-Base interactions energy: -366.108
where: short stacking energy: -136.865
Base-Backbone interact. energy: 0.114
local terms energy: -150.009667
where:
bonds (distance) C4'-P energy: -27.452
bonds (distance) P-C4' energy: -27.290
flat angles C4'-P-C4' energy: -29.481
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -46.511
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -478.586048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.586048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.286174 (E_RNA)
where:
Base-Base interactions energy: -344.095
where: short stacking energy: -121.233
Base-Backbone interact. energy: -0.367
local terms energy: -135.097712
where:
bonds (distance) C4'-P energy: -18.973
bonds (distance) P-C4' energy: -26.057
flat angles C4'-P-C4' energy: -31.648
flat angles P-C4'-P energy: -20.933
tors. eta vs tors. theta energy: -37.485
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -465.519122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.519122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.430892 (E_RNA)
where:
Base-Base interactions energy: -333.415
where: short stacking energy: -124.627
Base-Backbone interact. energy: -0.982
local terms energy: -135.034288
where:
bonds (distance) C4'-P energy: -21.147
bonds (distance) P-C4' energy: -28.195
flat angles C4'-P-C4' energy: -25.989
flat angles P-C4'-P energy: -19.721
tors. eta vs tors. theta energy: -39.982
Dist. restrs. and SS energy: 3.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -454.600056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.600056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.856944 (E_RNA)
where:
Base-Base interactions energy: -346.292
where: short stacking energy: -130.171
Base-Backbone interact. energy: 2.667
local terms energy: -111.231874
where:
bonds (distance) C4'-P energy: -16.702
bonds (distance) P-C4' energy: -15.193
flat angles C4'-P-C4' energy: -27.337
flat angles P-C4'-P energy: -16.973
tors. eta vs tors. theta energy: -35.029
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: 7
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -428.762598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.762598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.001697 (E_RNA)
where:
Base-Base interactions energy: -319.357
where: short stacking energy: -118.015
Base-Backbone interact. energy: -0.174
local terms energy: -111.471128
where:
bonds (distance) C4'-P energy: -18.615
bonds (distance) P-C4' energy: -21.861
flat angles C4'-P-C4' energy: -27.947
flat angles P-C4'-P energy: -13.111
tors. eta vs tors. theta energy: -29.937
Dist. restrs. and SS energy: 2.239 (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: 8
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -405.168406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.168406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.668614 (E_RNA)
where:
Base-Base interactions energy: -291.886
where: short stacking energy: -113.749
Base-Backbone interact. energy: 0.295
local terms energy: -121.078133
where:
bonds (distance) C4'-P energy: -27.934
bonds (distance) P-C4' energy: -19.600
flat angles C4'-P-C4' energy: -26.933
flat angles P-C4'-P energy: -12.488
tors. eta vs tors. theta energy: -34.123
Dist. restrs. and SS energy: 7.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -545.538722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.538722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.766852 (E_RNA)
where:
Base-Base interactions energy: -375.849
where: short stacking energy: -148.898
Base-Backbone interact. energy: -0.047
local terms energy: -169.871054
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -32.454
flat angles C4'-P-C4' energy: -34.238
flat angles P-C4'-P energy: -26.867
tors. eta vs tors. theta energy: -50.823
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: 2, replica: 6
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -532.752944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.752944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.081322 (E_RNA)
where:
Base-Base interactions energy: -381.892
where: short stacking energy: -148.071
Base-Backbone interact. energy: -0.146
local terms energy: -151.042658
where:
bonds (distance) C4'-P energy: -30.110
bonds (distance) P-C4' energy: -27.750
flat angles C4'-P-C4' energy: -28.885
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -43.012
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -523.730063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.730063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.197571 (E_RNA)
where:
Base-Base interactions energy: -376.901
where: short stacking energy: -144.921
Base-Backbone interact. energy: -0.648
local terms energy: -146.648206
where:
bonds (distance) C4'-P energy: -24.238
bonds (distance) P-C4' energy: -19.365
flat angles C4'-P-C4' energy: -31.641
flat angles P-C4'-P energy: -26.770
tors. eta vs tors. theta energy: -44.634
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: 1
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -530.775007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.775007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.152575 (E_RNA)
where:
Base-Base interactions energy: -374.707
where: short stacking energy: -146.023
Base-Backbone interact. energy: -0.075
local terms energy: -156.370674
where:
bonds (distance) C4'-P energy: -28.951
bonds (distance) P-C4' energy: -30.332
flat angles C4'-P-C4' energy: -28.019
flat angles P-C4'-P energy: -21.204
tors. eta vs tors. theta energy: -47.865
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -516.246546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.246546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.397024 (E_RNA)
where:
Base-Base interactions energy: -366.934
where: short stacking energy: -144.262
Base-Backbone interact. energy: -0.332
local terms energy: -149.130832
where:
bonds (distance) C4'-P energy: -23.134
bonds (distance) P-C4' energy: -23.882
flat angles C4'-P-C4' energy: -29.922
flat angles P-C4'-P energy: -22.842
tors. eta vs tors. theta energy: -49.351
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: 10
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -478.475591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.475591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.702864 (E_RNA)
where:
Base-Base interactions energy: -354.400
where: short stacking energy: -126.878
Base-Backbone interact. energy: 0.563
local terms energy: -124.865117
where:
bonds (distance) C4'-P energy: -19.657
bonds (distance) P-C4' energy: -17.664
flat angles C4'-P-C4' energy: -32.762
flat angles P-C4'-P energy: -15.709
tors. eta vs tors. theta energy: -39.072
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -464.201820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.201820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.514886 (E_RNA)
where:
Base-Base interactions energy: -330.612
where: short stacking energy: -122.851
Base-Backbone interact. energy: -0.757
local terms energy: -133.145325
where:
bonds (distance) C4'-P energy: -15.787
bonds (distance) P-C4' energy: -28.456
flat angles C4'-P-C4' energy: -26.613
flat angles P-C4'-P energy: -25.391
tors. eta vs tors. theta energy: -36.899
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -444.125471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.125471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.002215 (E_RNA)
where:
Base-Base interactions energy: -324.143
where: short stacking energy: -118.876
Base-Backbone interact. energy: -0.071
local terms energy: -120.787743
where:
bonds (distance) C4'-P energy: -21.706
bonds (distance) P-C4' energy: -32.584
flat angles C4'-P-C4' energy: -15.374
flat angles P-C4'-P energy: -20.703
tors. eta vs tors. theta energy: -30.421
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -447.807214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.807214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.209592 (E_RNA)
where:
Base-Base interactions energy: -319.200
where: short stacking energy: -119.753
Base-Backbone interact. energy: -0.201
local terms energy: -129.808225
where:
bonds (distance) C4'-P energy: -27.525
bonds (distance) P-C4' energy: -31.081
flat angles C4'-P-C4' energy: -18.393
flat angles P-C4'-P energy: -17.531
tors. eta vs tors. theta energy: -35.279
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -394.868457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.868457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.856952 (E_RNA)
where:
Base-Base interactions energy: -292.964
where: short stacking energy: -104.112
Base-Backbone interact. energy: -0.280
local terms energy: -105.612958
where:
bonds (distance) C4'-P energy: -22.667
bonds (distance) P-C4' energy: -15.970
flat angles C4'-P-C4' energy: -23.151
flat angles P-C4'-P energy: -12.723
tors. eta vs tors. theta energy: -31.102
Dist. restrs. and SS energy: 3.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -539.304115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.304115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.578941 (E_RNA)
where:
Base-Base interactions energy: -375.694
where: short stacking energy: -142.612
Base-Backbone interact. energy: -0.036
local terms energy: -164.459503
where:
bonds (distance) C4'-P energy: -31.261
bonds (distance) P-C4' energy: -31.393
flat angles C4'-P-C4' energy: -33.404
flat angles P-C4'-P energy: -22.037
tors. eta vs tors. theta energy: -46.365
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -535.312443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.312443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.522071 (E_RNA)
where:
Base-Base interactions energy: -378.394
where: short stacking energy: -147.514
Base-Backbone interact. energy: -0.041
local terms energy: -157.488233
where:
bonds (distance) C4'-P energy: -31.812
bonds (distance) P-C4' energy: -29.276
flat angles C4'-P-C4' energy: -30.052
flat angles P-C4'-P energy: -20.576
tors. eta vs tors. theta energy: -45.772
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -525.065898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.065898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.793199 (E_RNA)
where:
Base-Base interactions energy: -379.634
where: short stacking energy: -147.879
Base-Backbone interact. energy: -0.009
local terms energy: -146.151093
where:
bonds (distance) C4'-P energy: -20.888
bonds (distance) P-C4' energy: -28.849
flat angles C4'-P-C4' energy: -26.776
flat angles P-C4'-P energy: -22.209
tors. eta vs tors. theta energy: -47.429
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: 1
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -520.447446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.447446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.317796 (E_RNA)
where:
Base-Base interactions energy: -380.861
where: short stacking energy: -149.916
Base-Backbone interact. energy: -0.002
local terms energy: -140.454745
where:
bonds (distance) C4'-P energy: -25.242
bonds (distance) P-C4' energy: -19.225
flat angles C4'-P-C4' energy: -29.975
flat angles P-C4'-P energy: -20.029
tors. eta vs tors. theta energy: -45.984
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: 5, replica: 3
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -519.511402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.511402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.070503 (E_RNA)
where:
Base-Base interactions energy: -377.133
where: short stacking energy: -149.376
Base-Backbone interact. energy: -0.034
local terms energy: -142.903569
where:
bonds (distance) C4'-P energy: -29.613
bonds (distance) P-C4' energy: -16.497
flat angles C4'-P-C4' energy: -30.148
flat angles P-C4'-P energy: -22.005
tors. eta vs tors. theta energy: -44.640
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: 6, replica: 10
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -485.788241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.788241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.701537 (E_RNA)
where:
Base-Base interactions energy: -348.304
where: short stacking energy: -126.165
Base-Backbone interact. energy: 1.012
local terms energy: -139.409256
where:
bonds (distance) C4'-P energy: -27.411
bonds (distance) P-C4' energy: -28.569
flat angles C4'-P-C4' energy: -29.670
flat angles P-C4'-P energy: -17.908
tors. eta vs tors. theta energy: -35.851
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -454.550070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.550070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.536833 (E_RNA)
where:
Base-Base interactions energy: -325.533
where: short stacking energy: -119.055
Base-Backbone interact. energy: 1.263
local terms energy: -132.266626
where:
bonds (distance) C4'-P energy: -23.759
bonds (distance) P-C4' energy: -26.401
flat angles C4'-P-C4' energy: -26.516
flat angles P-C4'-P energy: -20.524
tors. eta vs tors. theta energy: -35.068
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -456.285757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.285757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.215502 (E_RNA)
where:
Base-Base interactions energy: -327.509
where: short stacking energy: -133.257
Base-Backbone interact. energy: -0.379
local terms energy: -129.326965
where:
bonds (distance) C4'-P energy: -21.459
bonds (distance) P-C4' energy: -19.572
flat angles C4'-P-C4' energy: -29.225
flat angles P-C4'-P energy: -20.936
tors. eta vs tors. theta energy: -38.135
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -425.164247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.164247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.714619 (E_RNA)
where:
Base-Base interactions energy: -304.927
where: short stacking energy: -106.409
Base-Backbone interact. energy: 1.383
local terms energy: -125.171170
where:
bonds (distance) C4'-P energy: -24.922
bonds (distance) P-C4' energy: -22.005
flat angles C4'-P-C4' energy: -25.020
flat angles P-C4'-P energy: -21.882
tors. eta vs tors. theta energy: -31.342
Dist. restrs. and SS energy: 3.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -419.863791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.863791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.726347 (E_RNA)
where:
Base-Base interactions energy: -309.394
where: short stacking energy: -114.687
Base-Backbone interact. energy: -0.221
local terms energy: -113.111434
where:
bonds (distance) C4'-P energy: -25.477
bonds (distance) P-C4' energy: -21.485
flat angles C4'-P-C4' energy: -15.473
flat angles P-C4'-P energy: -17.130
tors. eta vs tors. theta energy: -33.547
Dist. restrs. and SS energy: 2.863 (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: 71
Temperature: 0.900000
Total energy: -542.683042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.683042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.867017 (E_RNA)
where:
Base-Base interactions energy: -385.409
where: short stacking energy: -155.802
Base-Backbone interact. energy: -0.052
local terms energy: -157.405814
where:
bonds (distance) C4'-P energy: -27.719
bonds (distance) P-C4' energy: -25.547
flat angles C4'-P-C4' energy: -30.653
flat angles P-C4'-P energy: -23.642
tors. eta vs tors. theta energy: -49.846
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: 9
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -549.634977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.634977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.650075 (E_RNA)
where:
Base-Base interactions energy: -389.752
where: short stacking energy: -152.745
Base-Backbone interact. energy: -0.037
local terms energy: -160.861334
where:
bonds (distance) C4'-P energy: -30.327
bonds (distance) P-C4' energy: -32.302
flat angles C4'-P-C4' energy: -33.796
flat angles P-C4'-P energy: -16.674
tors. eta vs tors. theta energy: -47.762
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: 3, replica: 5
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -544.203931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.203931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.001049 (E_RNA)
where:
Base-Base interactions energy: -376.721
where: short stacking energy: -153.995
Base-Backbone interact. energy: -0.000
local terms energy: -168.280109
where:
bonds (distance) C4'-P energy: -31.462
bonds (distance) P-C4' energy: -29.914
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -26.517
tors. eta vs tors. theta energy: -48.949
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -519.880986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.880986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.074388 (E_RNA)
where:
Base-Base interactions energy: -369.053
where: short stacking energy: -142.978
Base-Backbone interact. energy: -0.039
local terms energy: -150.981911
where:
bonds (distance) C4'-P energy: -28.616
bonds (distance) P-C4' energy: -26.339
flat angles C4'-P-C4' energy: -27.318
flat angles P-C4'-P energy: -24.540
tors. eta vs tors. theta energy: -44.168
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -515.964365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.964365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.328420 (E_RNA)
where:
Base-Base interactions energy: -367.117
where: short stacking energy: -136.992
Base-Backbone interact. energy: -0.036
local terms energy: -149.176223
where:
bonds (distance) C4'-P energy: -25.865
bonds (distance) P-C4' energy: -29.518
flat angles C4'-P-C4' energy: -28.285
flat angles P-C4'-P energy: -23.012
tors. eta vs tors. theta energy: -42.496
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -460.764709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.764709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.915769 (E_RNA)
where:
Base-Base interactions energy: -337.586
where: short stacking energy: -110.926
Base-Backbone interact. energy: 0.175
local terms energy: -125.218612
where:
bonds (distance) C4'-P energy: -22.644
bonds (distance) P-C4' energy: -28.412
flat angles C4'-P-C4' energy: -25.463
flat angles P-C4'-P energy: -14.721
tors. eta vs tors. theta energy: -33.979
Dist. restrs. and SS energy: 1.151 (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: 71
Temperature: 1.200000
Total energy: -475.959485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.959485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.509292 (E_RNA)
where:
Base-Base interactions energy: -350.816
where: short stacking energy: -133.223
Base-Backbone interact. energy: -0.012
local terms energy: -125.681272
where:
bonds (distance) C4'-P energy: -21.196
bonds (distance) P-C4' energy: -21.966
flat angles C4'-P-C4' energy: -25.838
flat angles P-C4'-P energy: -20.200
tors. eta vs tors. theta energy: -36.481
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: 8, replica: 2
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -469.324502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.324502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.867696 (E_RNA)
where:
Base-Base interactions energy: -341.011
where: short stacking energy: -124.451
Base-Backbone interact. energy: 0.607
local terms energy: -131.584034
where:
bonds (distance) C4'-P energy: -21.109
bonds (distance) P-C4' energy: -25.890
flat angles C4'-P-C4' energy: -27.229
flat angles P-C4'-P energy: -17.292
tors. eta vs tors. theta energy: -40.064
Dist. restrs. and SS energy: 2.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -425.099439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.099439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.608673 (E_RNA)
where:
Base-Base interactions energy: -310.723
where: short stacking energy: -114.505
Base-Backbone interact. energy: 4.043
local terms energy: -120.928545
where:
bonds (distance) C4'-P energy: -20.093
bonds (distance) P-C4' energy: -19.007
flat angles C4'-P-C4' energy: -25.748
flat angles P-C4'-P energy: -21.922
tors. eta vs tors. theta energy: -34.159
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -437.142831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.142831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.116332 (E_RNA)
where:
Base-Base interactions energy: -324.824
where: short stacking energy: -112.207
Base-Backbone interact. energy: -0.527
local terms energy: -112.764858
where:
bonds (distance) C4'-P energy: -20.857
bonds (distance) P-C4' energy: -21.119
flat angles C4'-P-C4' energy: -23.863
flat angles P-C4'-P energy: -14.355
tors. eta vs tors. theta energy: -32.572
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: 9
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -555.151504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.151504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.452979 (E_RNA)
where:
Base-Base interactions energy: -402.514
where: short stacking energy: -155.440
Base-Backbone interact. energy: -0.042
local terms energy: -152.897384
where:
bonds (distance) C4'-P energy: -27.110
bonds (distance) P-C4' energy: -22.625
flat angles C4'-P-C4' energy: -31.006
flat angles P-C4'-P energy: -22.478
tors. eta vs tors. theta energy: -49.678
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: 2, replica: 6
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -543.581050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.581050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.623498 (E_RNA)
where:
Base-Base interactions energy: -376.531
where: short stacking energy: -140.601
Base-Backbone interact. energy: -0.002
local terms energy: -168.091391
where:
bonds (distance) C4'-P energy: -30.047
bonds (distance) P-C4' energy: -28.447
flat angles C4'-P-C4' energy: -33.444
flat angles P-C4'-P energy: -27.159
tors. eta vs tors. theta energy: -48.994
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -533.579525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.579525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.059995 (E_RNA)
where:
Base-Base interactions energy: -373.749
where: short stacking energy: -141.708
Base-Backbone interact. energy: -0.001
local terms energy: -160.309996
where:
bonds (distance) C4'-P energy: -27.459
bonds (distance) P-C4' energy: -32.983
flat angles C4'-P-C4' energy: -26.709
flat angles P-C4'-P energy: -24.410
tors. eta vs tors. theta energy: -48.749
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: 4, replica: 5
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -527.516874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.516874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.358438 (E_RNA)
where:
Base-Base interactions energy: -369.811
where: short stacking energy: -145.716
Base-Backbone interact. energy: -0.592
local terms energy: -157.954906
where:
bonds (distance) C4'-P energy: -26.095
bonds (distance) P-C4' energy: -28.928
flat angles C4'-P-C4' energy: -31.780
flat angles P-C4'-P energy: -24.501
tors. eta vs tors. theta energy: -46.651
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -517.493761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.493761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.639830 (E_RNA)
where:
Base-Base interactions energy: -371.988
where: short stacking energy: -141.736
Base-Backbone interact. energy: -0.582
local terms energy: -145.467456
where:
bonds (distance) C4'-P energy: -23.139
bonds (distance) P-C4' energy: -22.076
flat angles C4'-P-C4' energy: -33.839
flat angles P-C4'-P energy: -17.574
tors. eta vs tors. theta energy: -48.840
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -454.818448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.818448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.114445 (E_RNA)
where:
Base-Base interactions energy: -333.668
where: short stacking energy: -119.937
Base-Backbone interact. energy: -0.150
local terms energy: -122.859766
where:
bonds (distance) C4'-P energy: -20.633
bonds (distance) P-C4' energy: -21.463
flat angles C4'-P-C4' energy: -30.356
flat angles P-C4'-P energy: -17.162
tors. eta vs tors. theta energy: -33.247
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -468.905985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.905985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.063341 (E_RNA)
where:
Base-Base interactions energy: -333.257
where: short stacking energy: -123.953
Base-Backbone interact. energy: -0.222
local terms energy: -137.057955
where:
bonds (distance) C4'-P energy: -26.326
bonds (distance) P-C4' energy: -22.407
flat angles C4'-P-C4' energy: -27.901
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -38.886
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -468.776005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.776005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.320426 (E_RNA)
where:
Base-Base interactions energy: -337.596
where: short stacking energy: -118.005
Base-Backbone interact. energy: 3.752
local terms energy: -135.476242
where:
bonds (distance) C4'-P energy: -24.765
bonds (distance) P-C4' energy: -24.561
flat angles C4'-P-C4' energy: -30.906
flat angles P-C4'-P energy: -19.777
tors. eta vs tors. theta energy: -35.467
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: 4
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -451.818857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.818857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.681697 (E_RNA)
where:
Base-Base interactions energy: -331.450
where: short stacking energy: -120.545
Base-Backbone interact. energy: 1.836
local terms energy: -123.067869
where:
bonds (distance) C4'-P energy: -26.002
bonds (distance) P-C4' energy: -10.900
flat angles C4'-P-C4' energy: -28.078
flat angles P-C4'-P energy: -19.514
tors. eta vs tors. theta energy: -38.574
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -384.131376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.131376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.846709 (E_RNA)
where:
Base-Base interactions energy: -269.174
where: short stacking energy: -94.365
Base-Backbone interact. energy: 0.030
local terms energy: -117.702974
where:
bonds (distance) C4'-P energy: -18.161
bonds (distance) P-C4' energy: -28.635
flat angles C4'-P-C4' energy: -27.399
flat angles P-C4'-P energy: -16.393
tors. eta vs tors. theta energy: -27.115
Dist. restrs. and SS energy: 2.715 (S_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: 73
Temperature: 0.900000
Total energy: -556.558852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.558852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.891801 (E_RNA)
where:
Base-Base interactions energy: -386.864
where: short stacking energy: -155.178
Base-Backbone interact. energy: -0.052
local terms energy: -169.975964
where:
bonds (distance) C4'-P energy: -32.672
bonds (distance) P-C4' energy: -27.929
flat angles C4'-P-C4' energy: -31.873
flat angles P-C4'-P energy: -25.982
tors. eta vs tors. theta energy: -51.520
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: 2, replica: 3
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -550.069575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.069575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.336653 (E_RNA)
where:
Base-Base interactions energy: -378.807
where: short stacking energy: -152.407
Base-Backbone interact. energy: -0.002
local terms energy: -171.528212
where:
bonds (distance) C4'-P energy: -31.616
bonds (distance) P-C4' energy: -28.814
flat angles C4'-P-C4' energy: -32.973
flat angles P-C4'-P energy: -28.197
tors. eta vs tors. theta energy: -49.928
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: 6
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -531.789996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.789996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.130727 (E_RNA)
where:
Base-Base interactions energy: -378.307
where: short stacking energy: -148.280
Base-Backbone interact. energy: -0.002
local terms energy: -153.821324
where:
bonds (distance) C4'-P energy: -24.856
bonds (distance) P-C4' energy: -20.761
flat angles C4'-P-C4' energy: -33.349
flat angles P-C4'-P energy: -23.434
tors. eta vs tors. theta energy: -51.422
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: 5
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -525.135902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.135902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.237142 (E_RNA)
where:
Base-Base interactions energy: -379.339
where: short stacking energy: -142.674
Base-Backbone interact. energy: -0.007
local terms energy: -145.891304
where:
bonds (distance) C4'-P energy: -20.158
bonds (distance) P-C4' energy: -23.729
flat angles C4'-P-C4' energy: -29.469
flat angles P-C4'-P energy: -26.879
tors. eta vs tors. theta energy: -45.656
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -514.217608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.217608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.387515 (E_RNA)
where:
Base-Base interactions energy: -362.108
where: short stacking energy: -133.115
Base-Backbone interact. energy: -0.019
local terms energy: -152.259841
where:
bonds (distance) C4'-P energy: -24.317
bonds (distance) P-C4' energy: -24.848
flat angles C4'-P-C4' energy: -33.354
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -46.858
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -468.510783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.510783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.572902 (E_RNA)
where:
Base-Base interactions energy: -351.989
where: short stacking energy: -126.624
Base-Backbone interact. energy: 0.565
local terms energy: -122.148542
where:
bonds (distance) C4'-P energy: -20.879
bonds (distance) P-C4' energy: -24.820
flat angles C4'-P-C4' energy: -25.411
flat angles P-C4'-P energy: -18.220
tors. eta vs tors. theta energy: -32.818
Dist. restrs. and SS energy: 5.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -448.649469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.649469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.980117 (E_RNA)
where:
Base-Base interactions energy: -328.494
where: short stacking energy: -116.798
Base-Backbone interact. energy: 0.809
local terms energy: -121.295748
where:
bonds (distance) C4'-P energy: -20.459
bonds (distance) P-C4' energy: -22.279
flat angles C4'-P-C4' energy: -25.629
flat angles P-C4'-P energy: -16.873
tors. eta vs tors. theta energy: -36.056
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: 73
Temperature: 1.250000
Total energy: -461.372088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.372088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.527202 (E_RNA)
where:
Base-Base interactions energy: -341.273
where: short stacking energy: -123.113
Base-Backbone interact. energy: -0.132
local terms energy: -121.122186
where:
bonds (distance) C4'-P energy: -17.127
bonds (distance) P-C4' energy: -25.033
flat angles C4'-P-C4' energy: -25.885
flat angles P-C4'-P energy: -14.903
tors. eta vs tors. theta energy: -38.174
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -456.084443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.084443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.056107 (E_RNA)
where:
Base-Base interactions energy: -332.076
where: short stacking energy: -118.198
Base-Backbone interact. energy: 0.261
local terms energy: -125.241090
where:
bonds (distance) C4'-P energy: -17.291
bonds (distance) P-C4' energy: -23.173
flat angles C4'-P-C4' energy: -30.615
flat angles P-C4'-P energy: -17.930
tors. eta vs tors. theta energy: -36.233
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -383.445370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.445370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.123099 (E_RNA)
where:
Base-Base interactions energy: -271.255
where: short stacking energy: -98.990
Base-Backbone interact. energy: -0.867
local terms energy: -114.000912
where:
bonds (distance) C4'-P energy: -20.672
bonds (distance) P-C4' energy: -23.773
flat angles C4'-P-C4' energy: -24.250
flat angles P-C4'-P energy: -15.656
tors. eta vs tors. theta energy: -29.650
Dist. restrs. and SS energy: 2.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -554.719602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.719602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.925928 (E_RNA)
where:
Base-Base interactions energy: -383.188
where: short stacking energy: -149.087
Base-Backbone interact. energy: -0.056
local terms energy: -171.681897
where:
bonds (distance) C4'-P energy: -29.577
bonds (distance) P-C4' energy: -31.226
flat angles C4'-P-C4' energy: -33.639
flat angles P-C4'-P energy: -27.858
tors. eta vs tors. theta energy: -49.382
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -538.017324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.017324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.329208 (E_RNA)
where:
Base-Base interactions energy: -382.153
where: short stacking energy: -149.670
Base-Backbone interact. energy: -0.095
local terms energy: -156.081905
where:
bonds (distance) C4'-P energy: -25.210
bonds (distance) P-C4' energy: -30.184
flat angles C4'-P-C4' energy: -30.228
flat angles P-C4'-P energy: -23.128
tors. eta vs tors. theta energy: -47.331
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -522.397767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.397767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.719710 (E_RNA)
where:
Base-Base interactions energy: -363.992
where: short stacking energy: -140.983
Base-Backbone interact. energy: -0.004
local terms energy: -159.080716
where:
bonds (distance) C4'-P energy: -28.723
bonds (distance) P-C4' energy: -27.228
flat angles C4'-P-C4' energy: -32.770
flat angles P-C4'-P energy: -24.797
tors. eta vs tors. theta energy: -45.562
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -527.899376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.899376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.611435 (E_RNA)
where:
Base-Base interactions energy: -369.841
where: short stacking energy: -141.954
Base-Backbone interact. energy: -0.044
local terms energy: -158.726940
where:
bonds (distance) C4'-P energy: -29.922
bonds (distance) P-C4' energy: -23.836
flat angles C4'-P-C4' energy: -32.960
flat angles P-C4'-P energy: -23.324
tors. eta vs tors. theta energy: -48.685
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -514.403694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.403694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.086890 (E_RNA)
where:
Base-Base interactions energy: -363.827
where: short stacking energy: -141.838
Base-Backbone interact. energy: -0.242
local terms energy: -151.017819
where:
bonds (distance) C4'-P energy: -24.677
bonds (distance) P-C4' energy: -29.477
flat angles C4'-P-C4' energy: -26.342
flat angles P-C4'-P energy: -23.812
tors. eta vs tors. theta energy: -46.710
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -475.410804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.410804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.617383 (E_RNA)
where:
Base-Base interactions energy: -337.177
where: short stacking energy: -122.988
Base-Backbone interact. energy: 0.547
local terms energy: -139.986563
where:
bonds (distance) C4'-P energy: -31.308
bonds (distance) P-C4' energy: -22.669
flat angles C4'-P-C4' energy: -28.747
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -34.560
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -457.411296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.411296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.256693 (E_RNA)
where:
Base-Base interactions energy: -327.293
where: short stacking energy: -122.054
Base-Backbone interact. energy: -0.035
local terms energy: -131.339185
where:
bonds (distance) C4'-P energy: -33.940
bonds (distance) P-C4' energy: -19.424
flat angles C4'-P-C4' energy: -25.869
flat angles P-C4'-P energy: -13.897
tors. eta vs tors. theta energy: -38.210
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -476.956508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.956508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.510051 (E_RNA)
where:
Base-Base interactions energy: -345.525
where: short stacking energy: -129.021
Base-Backbone interact. energy: -0.132
local terms energy: -132.853216
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -26.544
flat angles C4'-P-C4' energy: -31.582
flat angles P-C4'-P energy: -16.231
tors. eta vs tors. theta energy: -33.840
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -473.809786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.809786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.861416 (E_RNA)
where:
Base-Base interactions energy: -345.894
where: short stacking energy: -121.497
Base-Backbone interact. energy: 0.551
local terms energy: -130.549271
where:
bonds (distance) C4'-P energy: -27.799
bonds (distance) P-C4' energy: -21.898
flat angles C4'-P-C4' energy: -28.718
flat angles P-C4'-P energy: -14.998
tors. eta vs tors. theta energy: -37.135
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -399.546307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.546307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.773982 (E_RNA)
where:
Base-Base interactions energy: -298.826
where: short stacking energy: -104.357
Base-Backbone interact. energy: 1.452
local terms energy: -103.399421
where:
bonds (distance) C4'-P energy: -18.508
bonds (distance) P-C4' energy: -18.210
flat angles C4'-P-C4' energy: -27.382
flat angles P-C4'-P energy: -15.394
tors. eta vs tors. theta energy: -23.905
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -540.386444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.386444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.576910 (E_RNA)
where:
Base-Base interactions energy: -377.003
where: short stacking energy: -152.610
Base-Backbone interact. energy: -0.001
local terms energy: -163.626000
where:
bonds (distance) C4'-P energy: -26.432
bonds (distance) P-C4' energy: -25.855
flat angles C4'-P-C4' energy: -35.189
flat angles P-C4'-P energy: -24.836
tors. eta vs tors. theta energy: -51.315
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -542.810261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.810261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.757594 (E_RNA)
where:
Base-Base interactions energy: -387.408
where: short stacking energy: -148.563
Base-Backbone interact. energy: -0.002
local terms energy: -156.347769
where:
bonds (distance) C4'-P energy: -23.857
bonds (distance) P-C4' energy: -27.257
flat angles C4'-P-C4' energy: -32.973
flat angles P-C4'-P energy: -23.533
tors. eta vs tors. theta energy: -48.728
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -528.611690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.611690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.878229 (E_RNA)
where:
Base-Base interactions energy: -382.085
where: short stacking energy: -149.687
Base-Backbone interact. energy: -0.006
local terms energy: -146.786749
where:
bonds (distance) C4'-P energy: -22.875
bonds (distance) P-C4' energy: -25.603
flat angles C4'-P-C4' energy: -26.624
flat angles P-C4'-P energy: -22.794
tors. eta vs tors. theta energy: -48.890
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: 6
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -525.966169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.966169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.163369 (E_RNA)
where:
Base-Base interactions energy: -372.167
where: short stacking energy: -146.570
Base-Backbone interact. energy: -0.002
local terms energy: -153.994490
where:
bonds (distance) C4'-P energy: -31.119
bonds (distance) P-C4' energy: -24.546
flat angles C4'-P-C4' energy: -29.547
flat angles P-C4'-P energy: -24.116
tors. eta vs tors. theta energy: -44.667
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -513.045316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.045316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.449565 (E_RNA)
where:
Base-Base interactions energy: -372.757
where: short stacking energy: -141.982
Base-Backbone interact. energy: -0.003
local terms energy: -140.689242
where:
bonds (distance) C4'-P energy: -22.817
bonds (distance) P-C4' energy: -23.541
flat angles C4'-P-C4' energy: -27.435
flat angles P-C4'-P energy: -21.332
tors. eta vs tors. theta energy: -45.565
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -456.993639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.993639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.486930 (E_RNA)
where:
Base-Base interactions energy: -325.312
where: short stacking energy: -118.311
Base-Backbone interact. energy: -0.381
local terms energy: -132.794125
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -29.767
flat angles C4'-P-C4' energy: -26.263
flat angles P-C4'-P energy: -17.062
tors. eta vs tors. theta energy: -35.293
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -459.645623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.645623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.540017 (E_RNA)
where:
Base-Base interactions energy: -327.797
where: short stacking energy: -122.265
Base-Backbone interact. energy: -0.500
local terms energy: -132.243464
where:
bonds (distance) C4'-P energy: -25.366
bonds (distance) P-C4' energy: -25.190
flat angles C4'-P-C4' energy: -23.221
flat angles P-C4'-P energy: -17.905
tors. eta vs tors. theta energy: -40.561
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -472.644905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.644905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.225362 (E_RNA)
where:
Base-Base interactions energy: -348.074
where: short stacking energy: -119.885
Base-Backbone interact. energy: -1.394
local terms energy: -123.757971
where:
bonds (distance) C4'-P energy: -25.418
bonds (distance) P-C4' energy: -19.754
flat angles C4'-P-C4' energy: -27.605
flat angles P-C4'-P energy: -18.279
tors. eta vs tors. theta energy: -32.701
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: 9, replica: 4
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -440.889083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.889083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.716590 (E_RNA)
where:
Base-Base interactions energy: -321.097
where: short stacking energy: -120.358
Base-Backbone interact. energy: -0.384
local terms energy: -120.235955
where:
bonds (distance) C4'-P energy: -26.863
bonds (distance) P-C4' energy: -24.837
flat angles C4'-P-C4' energy: -24.565
flat angles P-C4'-P energy: -5.543
tors. eta vs tors. theta energy: -38.428
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -392.028498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.028498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.512196 (E_RNA)
where:
Base-Base interactions energy: -278.538
where: short stacking energy: -101.153
Base-Backbone interact. energy: -0.010
local terms energy: -119.964263
where:
bonds (distance) C4'-P energy: -21.505
bonds (distance) P-C4' energy: -21.042
flat angles C4'-P-C4' energy: -27.574
flat angles P-C4'-P energy: -18.747
tors. eta vs tors. theta energy: -31.095
Dist. restrs. and SS energy: 6.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -544.551783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.551783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.864782 (E_RNA)
where:
Base-Base interactions energy: -379.676
where: short stacking energy: -146.672
Base-Backbone interact. energy: -0.005
local terms energy: -165.183823
where:
bonds (distance) C4'-P energy: -27.908
bonds (distance) P-C4' energy: -33.408
flat angles C4'-P-C4' energy: -29.916
flat angles P-C4'-P energy: -25.693
tors. eta vs tors. theta energy: -48.258
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -545.909112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.909112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.685743 (E_RNA)
where:
Base-Base interactions energy: -386.642
where: short stacking energy: -149.661
Base-Backbone interact. energy: -0.002
local terms energy: -160.041662
where:
bonds (distance) C4'-P energy: -29.026
bonds (distance) P-C4' energy: -26.278
flat angles C4'-P-C4' energy: -30.988
flat angles P-C4'-P energy: -24.535
tors. eta vs tors. theta energy: -49.214
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: 3, replica: 6
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -531.455133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.455133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.383353 (E_RNA)
where:
Base-Base interactions energy: -370.601
where: short stacking energy: -143.340
Base-Backbone interact. energy: -0.050
local terms energy: -161.731831
where:
bonds (distance) C4'-P energy: -24.956
bonds (distance) P-C4' energy: -27.249
flat angles C4'-P-C4' energy: -35.611
flat angles P-C4'-P energy: -24.126
tors. eta vs tors. theta energy: -49.790
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -525.589248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.589248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.072605 (E_RNA)
where:
Base-Base interactions energy: -373.144
where: short stacking energy: -139.339
Base-Backbone interact. energy: -0.000
local terms energy: -152.927830
where:
bonds (distance) C4'-P energy: -25.482
bonds (distance) P-C4' energy: -25.060
flat angles C4'-P-C4' energy: -30.288
flat angles P-C4'-P energy: -23.259
tors. eta vs tors. theta energy: -48.838
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: 5, replica: 2
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -476.023710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.023710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.090478 (E_RNA)
where:
Base-Base interactions energy: -345.700
where: short stacking energy: -127.443
Base-Backbone interact. energy: 0.303
local terms energy: -131.693398
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -22.596
flat angles C4'-P-C4' energy: -23.544
flat angles P-C4'-P energy: -21.514
tors. eta vs tors. theta energy: -38.309
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -505.748793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.748793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.264076 (E_RNA)
where:
Base-Base interactions energy: -360.800
where: short stacking energy: -144.254
Base-Backbone interact. energy: -0.274
local terms energy: -146.190625
where:
bonds (distance) C4'-P energy: -23.586
bonds (distance) P-C4' energy: -17.937
flat angles C4'-P-C4' energy: -31.423
flat angles P-C4'-P energy: -22.501
tors. eta vs tors. theta energy: -50.744
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -482.669195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.669195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.445808 (E_RNA)
where:
Base-Base interactions energy: -342.201
where: short stacking energy: -125.946
Base-Backbone interact. energy: -0.206
local terms energy: -142.140025
where:
bonds (distance) C4'-P energy: -27.174
bonds (distance) P-C4' energy: -28.167
flat angles C4'-P-C4' energy: -31.445
flat angles P-C4'-P energy: -19.072
tors. eta vs tors. theta energy: -36.283
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -438.554740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.554740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.366314 (E_RNA)
where:
Base-Base interactions energy: -323.909
where: short stacking energy: -109.258
Base-Backbone interact. energy: -0.254
local terms energy: -115.203109
where:
bonds (distance) C4'-P energy: -14.973
bonds (distance) P-C4' energy: -29.781
flat angles C4'-P-C4' energy: -17.230
flat angles P-C4'-P energy: -20.565
tors. eta vs tors. theta energy: -32.654
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: 9, replica: 4
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -456.617712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.617712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.133559 (E_RNA)
where:
Base-Base interactions energy: -325.894
where: short stacking energy: -122.171
Base-Backbone interact. energy: -0.355
local terms energy: -131.884566
where:
bonds (distance) C4'-P energy: -20.192
bonds (distance) P-C4' energy: -23.146
flat angles C4'-P-C4' energy: -29.989
flat angles P-C4'-P energy: -22.046
tors. eta vs tors. theta energy: -36.511
Dist. restrs. and SS energy: 1.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -355.632103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.632103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.120360 (E_RNA)
where:
Base-Base interactions energy: -261.026
where: short stacking energy: -94.324
Base-Backbone interact. energy: -0.006
local terms energy: -98.088280
where:
bonds (distance) C4'-P energy: -17.885
bonds (distance) P-C4' energy: -19.370
flat angles C4'-P-C4' energy: -23.130
flat angles P-C4'-P energy: -11.048
tors. eta vs tors. theta energy: -26.656
Dist. restrs. and SS energy: 3.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -550.749625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.749625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.893862 (E_RNA)
where:
Base-Base interactions energy: -386.568
where: short stacking energy: -151.607
Base-Backbone interact. energy: -0.002
local terms energy: -164.324572
where:
bonds (distance) C4'-P energy: -25.539
bonds (distance) P-C4' energy: -27.089
flat angles C4'-P-C4' energy: -32.254
flat angles P-C4'-P energy: -27.360
tors. eta vs tors. theta energy: -52.083
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: 9
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -548.659094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.659094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.872073 (E_RNA)
where:
Base-Base interactions energy: -391.228
where: short stacking energy: -155.620
Base-Backbone interact. energy: -0.005
local terms energy: -158.757106
where:
bonds (distance) C4'-P energy: -23.716
bonds (distance) P-C4' energy: -32.829
flat angles C4'-P-C4' energy: -31.916
flat angles P-C4'-P energy: -23.708
tors. eta vs tors. theta energy: -46.588
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -535.870562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.870562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.931800 (E_RNA)
where:
Base-Base interactions energy: -382.463
where: short stacking energy: -145.319
Base-Backbone interact. energy: -0.000
local terms energy: -153.468695
where:
bonds (distance) C4'-P energy: -23.088
bonds (distance) P-C4' energy: -24.985
flat angles C4'-P-C4' energy: -29.589
flat angles P-C4'-P energy: -27.374
tors. eta vs tors. theta energy: -48.433
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -518.974869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.974869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.990441 (E_RNA)
where:
Base-Base interactions energy: -370.949
where: short stacking energy: -141.445
Base-Backbone interact. energy: -0.033
local terms energy: -149.008525
where:
bonds (distance) C4'-P energy: -27.196
bonds (distance) P-C4' energy: -23.113
flat angles C4'-P-C4' energy: -30.530
flat angles P-C4'-P energy: -23.532
tors. eta vs tors. theta energy: -44.638
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -481.314618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.314618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.705420 (E_RNA)
where:
Base-Base interactions energy: -347.525
where: short stacking energy: -126.463
Base-Backbone interact. energy: -0.550
local terms energy: -135.630059
where:
bonds (distance) C4'-P energy: -31.488
bonds (distance) P-C4' energy: -26.052
flat angles C4'-P-C4' energy: -32.174
flat angles P-C4'-P energy: -11.927
tors. eta vs tors. theta energy: -33.989
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -507.385171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.385171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.885489 (E_RNA)
where:
Base-Base interactions energy: -358.247
where: short stacking energy: -140.581
Base-Backbone interact. energy: -0.216
local terms energy: -149.422245
where:
bonds (distance) C4'-P energy: -29.146
bonds (distance) P-C4' energy: -28.864
flat angles C4'-P-C4' energy: -27.649
flat angles P-C4'-P energy: -16.485
tors. eta vs tors. theta energy: -47.279
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -479.314573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.314573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.728385 (E_RNA)
where:
Base-Base interactions energy: -351.674
where: short stacking energy: -128.691
Base-Backbone interact. energy: -0.220
local terms energy: -127.834493
where:
bonds (distance) C4'-P energy: -21.344
bonds (distance) P-C4' energy: -24.791
flat angles C4'-P-C4' energy: -23.369
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -37.046
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: 8, replica: 7
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -450.687620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.687620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.179617 (E_RNA)
where:
Base-Base interactions energy: -323.370
where: short stacking energy: -119.801
Base-Backbone interact. energy: -0.037
local terms energy: -128.772644
where:
bonds (distance) C4'-P energy: -19.172
bonds (distance) P-C4' energy: -22.339
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -19.806
tors. eta vs tors. theta energy: -38.798
Dist. restrs. and SS energy: 1.492 (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: 4
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -437.569838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.569838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.272837 (E_RNA)
where:
Base-Base interactions energy: -325.147
where: short stacking energy: -117.985
Base-Backbone interact. energy: 0.250
local terms energy: -114.376164
where:
bonds (distance) C4'-P energy: -17.808
bonds (distance) P-C4' energy: -19.840
flat angles C4'-P-C4' energy: -25.693
flat angles P-C4'-P energy: -16.317
tors. eta vs tors. theta energy: -34.718
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -381.569977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.569977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.401499 (E_RNA)
where:
Base-Base interactions energy: -267.857
where: short stacking energy: -93.172
Base-Backbone interact. energy: 1.043
local terms energy: -118.587944
where:
bonds (distance) C4'-P energy: -25.440
bonds (distance) P-C4' energy: -31.105
flat angles C4'-P-C4' energy: -23.505
flat angles P-C4'-P energy: -15.380
tors. eta vs tors. theta energy: -23.157
Dist. restrs. and SS energy: 3.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -544.528970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.528970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.846050 (E_RNA)
where:
Base-Base interactions energy: -382.135
where: short stacking energy: -146.904
Base-Backbone interact. energy: -0.331
local terms energy: -162.379857
where:
bonds (distance) C4'-P energy: -27.819
bonds (distance) P-C4' energy: -25.582
flat angles C4'-P-C4' energy: -33.464
flat angles P-C4'-P energy: -25.160
tors. eta vs tors. theta energy: -50.355
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -540.585029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.585029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.995377 (E_RNA)
where:
Base-Base interactions energy: -377.331
where: short stacking energy: -152.850
Base-Backbone interact. energy: -0.009
local terms energy: -164.655062
where:
bonds (distance) C4'-P energy: -25.081
bonds (distance) P-C4' energy: -33.694
flat angles C4'-P-C4' energy: -34.318
flat angles P-C4'-P energy: -21.061
tors. eta vs tors. theta energy: -50.501
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -522.594285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.594285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.268872 (E_RNA)
where:
Base-Base interactions energy: -369.928
where: short stacking energy: -145.060
Base-Backbone interact. energy: -0.007
local terms energy: -153.334151
where:
bonds (distance) C4'-P energy: -24.803
bonds (distance) P-C4' energy: -29.566
flat angles C4'-P-C4' energy: -27.331
flat angles P-C4'-P energy: -25.331
tors. eta vs tors. theta energy: -46.304
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: 4, replica: 6
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -526.017484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.017484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.544529 (E_RNA)
where:
Base-Base interactions energy: -368.941
where: short stacking energy: -141.360
Base-Backbone interact. energy: -0.002
local terms energy: -157.600909
where:
bonds (distance) C4'-P energy: -26.889
bonds (distance) P-C4' energy: -28.841
flat angles C4'-P-C4' energy: -33.419
flat angles P-C4'-P energy: -21.222
tors. eta vs tors. theta energy: -47.229
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -533.917066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.917066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.366159 (E_RNA)
where:
Base-Base interactions energy: -374.696
where: short stacking energy: -149.484
Base-Backbone interact. energy: -0.597
local terms energy: -159.073173
where:
bonds (distance) C4'-P energy: -29.630
bonds (distance) P-C4' energy: -26.613
flat angles C4'-P-C4' energy: -33.178
flat angles P-C4'-P energy: -22.412
tors. eta vs tors. theta energy: -47.240
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: 2
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -469.448481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.448481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.701849 (E_RNA)
where:
Base-Base interactions energy: -337.551
where: short stacking energy: -122.721
Base-Backbone interact. energy: -0.323
local terms energy: -132.828143
where:
bonds (distance) C4'-P energy: -28.565
bonds (distance) P-C4' energy: -23.622
flat angles C4'-P-C4' energy: -28.394
flat angles P-C4'-P energy: -17.107
tors. eta vs tors. theta energy: -35.140
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -493.106469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.106469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.582282 (E_RNA)
where:
Base-Base interactions energy: -363.076
where: short stacking energy: -131.263
Base-Backbone interact. energy: 3.973
local terms energy: -134.479906
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -22.116
flat angles C4'-P-C4' energy: -28.880
flat angles P-C4'-P energy: -20.878
tors. eta vs tors. theta energy: -37.206
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: 7
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -446.095024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.095024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.018788 (E_RNA)
where:
Base-Base interactions energy: -334.424
where: short stacking energy: -122.709
Base-Backbone interact. energy: 1.371
local terms energy: -113.965750
where:
bonds (distance) C4'-P energy: -15.431
bonds (distance) P-C4' energy: -29.311
flat angles C4'-P-C4' energy: -24.757
flat angles P-C4'-P energy: -13.503
tors. eta vs tors. theta energy: -30.963
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -430.435034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.435034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.660283 (E_RNA)
where:
Base-Base interactions energy: -318.972
where: short stacking energy: -117.226
Base-Backbone interact. energy: -0.226
local terms energy: -112.462799
where:
bonds (distance) C4'-P energy: -17.875
bonds (distance) P-C4' energy: -23.010
flat angles C4'-P-C4' energy: -25.201
flat angles P-C4'-P energy: -13.009
tors. eta vs tors. theta energy: -33.369
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -384.828543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.828543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.046981 (E_RNA)
where:
Base-Base interactions energy: -285.779
where: short stacking energy: -106.618
Base-Backbone interact. energy: 1.218
local terms energy: -108.486151
where:
bonds (distance) C4'-P energy: -25.664
bonds (distance) P-C4' energy: -14.254
flat angles C4'-P-C4' energy: -23.941
flat angles P-C4'-P energy: -18.631
tors. eta vs tors. theta energy: -25.997
Dist. restrs. and SS energy: 8.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -546.165949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.165949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.364530 (E_RNA)
where:
Base-Base interactions energy: -385.535
where: short stacking energy: -147.483
Base-Backbone interact. energy: -0.122
local terms energy: -160.707303
where:
bonds (distance) C4'-P energy: -24.342
bonds (distance) P-C4' energy: -28.847
flat angles C4'-P-C4' energy: -32.408
flat angles P-C4'-P energy: -26.375
tors. eta vs tors. theta energy: -48.736
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -544.931398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.931398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.045740 (E_RNA)
where:
Base-Base interactions energy: -391.876
where: short stacking energy: -153.413
Base-Backbone interact. energy: -0.002
local terms energy: -153.167630
where:
bonds (distance) C4'-P energy: -27.759
bonds (distance) P-C4' energy: -23.251
flat angles C4'-P-C4' energy: -29.939
flat angles P-C4'-P energy: -22.996
tors. eta vs tors. theta energy: -49.224
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: 3
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -531.579290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.579290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.722796 (E_RNA)
where:
Base-Base interactions energy: -376.402
where: short stacking energy: -145.975
Base-Backbone interact. energy: -0.014
local terms energy: -155.307154
where:
bonds (distance) C4'-P energy: -25.191
bonds (distance) P-C4' energy: -29.692
flat angles C4'-P-C4' energy: -29.577
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: -47.902
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -509.564136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.564136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.672826 (E_RNA)
where:
Base-Base interactions energy: -366.014
where: short stacking energy: -143.388
Base-Backbone interact. energy: -0.007
local terms energy: -144.545111
where:
bonds (distance) C4'-P energy: -21.253
bonds (distance) P-C4' energy: -27.482
flat angles C4'-P-C4' energy: -29.705
flat angles P-C4'-P energy: -24.795
tors. eta vs tors. theta energy: -41.310
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -510.928113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.928113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.197452 (E_RNA)
where:
Base-Base interactions energy: -357.843
where: short stacking energy: -137.773
Base-Backbone interact. energy: -0.064
local terms energy: -154.996989
where:
bonds (distance) C4'-P energy: -27.458
bonds (distance) P-C4' energy: -25.541
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -23.776
tors. eta vs tors. theta energy: -48.060
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -497.909830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.909830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.330939 (E_RNA)
where:
Base-Base interactions energy: -359.268
where: short stacking energy: -128.807
Base-Backbone interact. energy: -0.232
local terms energy: -138.831064
where:
bonds (distance) C4'-P energy: -28.631
bonds (distance) P-C4' energy: -24.084
flat angles C4'-P-C4' energy: -27.214
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -34.421
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: 79
Temperature: 1.200000
Total energy: -476.674698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.674698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.803312 (E_RNA)
where:
Base-Base interactions energy: -339.778
where: short stacking energy: -117.435
Base-Backbone interact. energy: 0.963
local terms energy: -138.987673
where:
bonds (distance) C4'-P energy: -25.575
bonds (distance) P-C4' energy: -26.684
flat angles C4'-P-C4' energy: -27.240
flat angles P-C4'-P energy: -22.869
tors. eta vs tors. theta energy: -36.620
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -442.197630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.197630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.657597 (E_RNA)
where:
Base-Base interactions energy: -317.085
where: short stacking energy: -117.978
Base-Backbone interact. energy: 1.921
local terms energy: -129.494162
where:
bonds (distance) C4'-P energy: -26.413
bonds (distance) P-C4' energy: -19.611
flat angles C4'-P-C4' energy: -26.296
flat angles P-C4'-P energy: -19.675
tors. eta vs tors. theta energy: -37.499
Dist. restrs. and SS energy: 2.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -397.399873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.399873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.111493 (E_RNA)
where:
Base-Base interactions energy: -278.716
where: short stacking energy: -108.028
Base-Backbone interact. energy: 1.289
local terms energy: -123.683979
where:
bonds (distance) C4'-P energy: -23.139
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -26.122
flat angles P-C4'-P energy: -13.540
tors. eta vs tors. theta energy: -31.103
Dist. restrs. and SS energy: 3.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -368.877650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.877650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.663057 (E_RNA)
where:
Base-Base interactions energy: -271.459
where: short stacking energy: -90.441
Base-Backbone interact. energy: 0.336
local terms energy: -101.540259
where:
bonds (distance) C4'-P energy: -20.042
bonds (distance) P-C4' energy: -18.226
flat angles C4'-P-C4' energy: -25.356
flat angles P-C4'-P energy: -10.659
tors. eta vs tors. theta energy: -27.258
Dist. restrs. and SS energy: 3.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -547.055665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.055665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.214482 (E_RNA)
where:
Base-Base interactions energy: -379.651
where: short stacking energy: -149.958
Base-Backbone interact. energy: -0.001
local terms energy: -167.561827
where:
bonds (distance) C4'-P energy: -30.105
bonds (distance) P-C4' energy: -31.843
flat angles C4'-P-C4' energy: -34.261
flat angles P-C4'-P energy: -23.860
tors. eta vs tors. theta energy: -47.492
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: 5
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -532.656523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.656523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.871734 (E_RNA)
where:
Base-Base interactions energy: -375.753
where: short stacking energy: -143.095
Base-Backbone interact. energy: -0.001
local terms energy: -157.117949
where:
bonds (distance) C4'-P energy: -30.893
bonds (distance) P-C4' energy: -23.024
flat angles C4'-P-C4' energy: -33.300
flat angles P-C4'-P energy: -25.031
tors. eta vs tors. theta energy: -44.871
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: 3
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -535.901485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.901485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.018920 (E_RNA)
where:
Base-Base interactions energy: -382.145
where: short stacking energy: -153.614
Base-Backbone interact. energy: -0.001
local terms energy: -153.873584
where:
bonds (distance) C4'-P energy: -18.758
bonds (distance) P-C4' energy: -23.890
flat angles C4'-P-C4' energy: -35.244
flat angles P-C4'-P energy: -26.292
tors. eta vs tors. theta energy: -49.690
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: 1
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -523.888147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.888147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.406620 (E_RNA)
where:
Base-Base interactions energy: -368.405
where: short stacking energy: -143.704
Base-Backbone interact. energy: -0.017
local terms energy: -156.739671
where:
bonds (distance) C4'-P energy: -25.260
bonds (distance) P-C4' energy: -30.657
flat angles C4'-P-C4' energy: -30.095
flat angles P-C4'-P energy: -23.266
tors. eta vs tors. theta energy: -47.462
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -510.810716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.810716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.216498 (E_RNA)
where:
Base-Base interactions energy: -366.961
where: short stacking energy: -132.079
Base-Backbone interact. energy: 2.246
local terms energy: -146.501075
where:
bonds (distance) C4'-P energy: -26.751
bonds (distance) P-C4' energy: -30.111
flat angles C4'-P-C4' energy: -30.708
flat angles P-C4'-P energy: -21.445
tors. eta vs tors. theta energy: -37.486
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: 6
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -502.925541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.925541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.435196 (E_RNA)
where:
Base-Base interactions energy: -358.417
where: short stacking energy: -135.617
Base-Backbone interact. energy: -0.002
local terms energy: -147.090466
where:
bonds (distance) C4'-P energy: -24.247
bonds (distance) P-C4' energy: -27.887
flat angles C4'-P-C4' energy: -29.553
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -44.215
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -467.723675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.723675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.830571 (E_RNA)
where:
Base-Base interactions energy: -341.178
where: short stacking energy: -130.070
Base-Backbone interact. energy: -0.003
local terms energy: -127.803301
where:
bonds (distance) C4'-P energy: -24.742
bonds (distance) P-C4' energy: -18.635
flat angles C4'-P-C4' energy: -30.064
flat angles P-C4'-P energy: -16.794
tors. eta vs tors. theta energy: -37.567
Dist. restrs. and SS energy: 1.107 (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: 4
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -448.073972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.073972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.973041 (E_RNA)
where:
Base-Base interactions energy: -327.731
where: short stacking energy: -115.746
Base-Backbone interact. energy: -0.054
local terms energy: -121.188118
where:
bonds (distance) C4'-P energy: -22.078
bonds (distance) P-C4' energy: -17.044
flat angles C4'-P-C4' energy: -27.620
flat angles P-C4'-P energy: -25.312
tors. eta vs tors. theta energy: -29.134
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -423.970944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.970944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.247170 (E_RNA)
where:
Base-Base interactions energy: -298.246
where: short stacking energy: -114.239
Base-Backbone interact. energy: -0.580
local terms energy: -130.730258
where:
bonds (distance) C4'-P energy: -23.319
bonds (distance) P-C4' energy: -31.297
flat angles C4'-P-C4' energy: -22.869
flat angles P-C4'-P energy: -18.265
tors. eta vs tors. theta energy: -34.979
Dist. restrs. and SS energy: 3.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.310 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -361.063413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.063413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.206127 (E_RNA)
where:
Base-Base interactions energy: -267.977
where: short stacking energy: -92.833
Base-Backbone interact. energy: 0.174
local terms energy: -97.403146
where:
bonds (distance) C4'-P energy: -12.883
bonds (distance) P-C4' energy: -20.663
flat angles C4'-P-C4' energy: -27.349
flat angles P-C4'-P energy: -18.987
tors. eta vs tors. theta energy: -17.522
Dist. restrs. and SS energy: 4.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -546.905833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.905833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.834393 (E_RNA)
where:
Base-Base interactions energy: -390.113
where: short stacking energy: -147.524
Base-Backbone interact. energy: -0.001
local terms energy: -157.720394
where:
bonds (distance) C4'-P energy: -32.775
bonds (distance) P-C4' energy: -21.343
flat angles C4'-P-C4' energy: -30.626
flat angles P-C4'-P energy: -23.651
tors. eta vs tors. theta energy: -49.325
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: 2, replica: 5
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -540.712481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.712481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.270458 (E_RNA)
where:
Base-Base interactions energy: -386.257
where: short stacking energy: -145.686
Base-Backbone interact. energy: -0.002
local terms energy: -155.011295
where:
bonds (distance) C4'-P energy: -31.500
bonds (distance) P-C4' energy: -24.753
flat angles C4'-P-C4' energy: -32.727
flat angles P-C4'-P energy: -17.760
tors. eta vs tors. theta energy: -48.271
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -532.739944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.739944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.274326 (E_RNA)
where:
Base-Base interactions energy: -374.050
where: short stacking energy: -142.743
Base-Backbone interact. energy: -0.003
local terms energy: -159.221286
where:
bonds (distance) C4'-P energy: -28.839
bonds (distance) P-C4' energy: -21.811
flat angles C4'-P-C4' energy: -35.406
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -50.104
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: 4, replica: 10
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -499.965128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.965128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.975214 (E_RNA)
where:
Base-Base interactions energy: -362.209
where: short stacking energy: -138.019
Base-Backbone interact. energy: 0.107
local terms energy: -138.873422
where:
bonds (distance) C4'-P energy: -24.918
bonds (distance) P-C4' energy: -24.016
flat angles C4'-P-C4' energy: -26.824
flat angles P-C4'-P energy: -23.706
tors. eta vs tors. theta energy: -39.410
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: 5, replica: 1
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -518.976482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.976482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.627967 (E_RNA)
where:
Base-Base interactions energy: -373.448
where: short stacking energy: -142.979
Base-Backbone interact. energy: -0.004
local terms energy: -147.492272
where:
bonds (distance) C4'-P energy: -23.135
bonds (distance) P-C4' energy: -26.494
flat angles C4'-P-C4' energy: -30.490
flat angles P-C4'-P energy: -22.929
tors. eta vs tors. theta energy: -44.445
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -509.693927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.693927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.666132 (E_RNA)
where:
Base-Base interactions energy: -367.982
where: short stacking energy: -144.538
Base-Backbone interact. energy: -0.002
local terms energy: -142.688235
where:
bonds (distance) C4'-P energy: -17.027
bonds (distance) P-C4' energy: -28.373
flat angles C4'-P-C4' energy: -27.264
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -48.099
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -450.865701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.865701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.180883 (E_RNA)
where:
Base-Base interactions energy: -312.534
where: short stacking energy: -112.455
Base-Backbone interact. energy: -0.322
local terms energy: -141.324627
where:
bonds (distance) C4'-P energy: -28.151
bonds (distance) P-C4' energy: -30.739
flat angles C4'-P-C4' energy: -26.519
flat angles P-C4'-P energy: -20.566
tors. eta vs tors. theta energy: -35.349
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: 8, replica: 4
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -458.273524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.273524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.861805 (E_RNA)
where:
Base-Base interactions energy: -334.779
where: short stacking energy: -122.325
Base-Backbone interact. energy: 2.118
local terms energy: -127.201243
where:
bonds (distance) C4'-P energy: -20.637
bonds (distance) P-C4' energy: -26.342
flat angles C4'-P-C4' energy: -29.121
flat angles P-C4'-P energy: -19.019
tors. eta vs tors. theta energy: -32.083
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -420.956815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.956815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.688246 (E_RNA)
where:
Base-Base interactions energy: -309.168
where: short stacking energy: -111.499
Base-Backbone interact. energy: -0.179
local terms energy: -117.341294
where:
bonds (distance) C4'-P energy: -21.153
bonds (distance) P-C4' energy: -28.024
flat angles C4'-P-C4' energy: -23.596
flat angles P-C4'-P energy: -13.290
tors. eta vs tors. theta energy: -31.278
Dist. restrs. and SS energy: 5.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -367.433788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.433788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.773290 (E_RNA)
where:
Base-Base interactions energy: -266.527
where: short stacking energy: -90.430
Base-Backbone interact. energy: 4.876
local terms energy: -110.121640
where:
bonds (distance) C4'-P energy: -22.489
bonds (distance) P-C4' energy: -27.291
flat angles C4'-P-C4' energy: -17.138
flat angles P-C4'-P energy: -17.116
tors. eta vs tors. theta energy: -26.088
Dist. restrs. and SS energy: 4.340 (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: 9
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -551.288319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.288319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.401532 (E_RNA)
where:
Base-Base interactions energy: -392.875
where: short stacking energy: -156.674
Base-Backbone interact. energy: -0.001
local terms energy: -158.566810
where:
bonds (distance) C4'-P energy: -26.430
bonds (distance) P-C4' energy: -24.977
flat angles C4'-P-C4' energy: -34.818
flat angles P-C4'-P energy: -23.375
tors. eta vs tors. theta energy: -48.967
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -551.316826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.316826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.489434 (E_RNA)
where:
Base-Base interactions energy: -390.420
where: short stacking energy: -153.792
Base-Backbone interact. energy: -0.181
local terms energy: -160.888181
where:
bonds (distance) C4'-P energy: -26.495
bonds (distance) P-C4' energy: -28.638
flat angles C4'-P-C4' energy: -33.697
flat angles P-C4'-P energy: -21.596
tors. eta vs tors. theta energy: -50.463
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -516.169118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.169118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.453071 (E_RNA)
where:
Base-Base interactions energy: -367.986
where: short stacking energy: -143.668
Base-Backbone interact. energy: 1.460
local terms energy: -149.927914
where:
bonds (distance) C4'-P energy: -26.871
bonds (distance) P-C4' energy: -26.078
flat angles C4'-P-C4' energy: -28.218
flat angles P-C4'-P energy: -23.488
tors. eta vs tors. theta energy: -45.273
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: 10
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -510.828867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.828867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.396144 (E_RNA)
where:
Base-Base interactions energy: -375.352
where: short stacking energy: -134.562
Base-Backbone interact. energy: -0.215
local terms energy: -135.828953
where:
bonds (distance) C4'-P energy: -18.345
bonds (distance) P-C4' energy: -25.944
flat angles C4'-P-C4' energy: -27.789
flat angles P-C4'-P energy: -24.852
tors. eta vs tors. theta energy: -38.899
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: 5, replica: 6
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -519.811087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.811087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.522883 (E_RNA)
where:
Base-Base interactions energy: -373.179
where: short stacking energy: -147.430
Base-Backbone interact. energy: -0.055
local terms energy: -147.665419
where:
bonds (distance) C4'-P energy: -18.432
bonds (distance) P-C4' energy: -32.777
flat angles C4'-P-C4' energy: -30.214
flat angles P-C4'-P energy: -20.652
tors. eta vs tors. theta energy: -45.591
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -502.028274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.028274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.365444 (E_RNA)
where:
Base-Base interactions energy: -356.817
where: short stacking energy: -138.371
Base-Backbone interact. energy: -0.003
local terms energy: -148.880946
where:
bonds (distance) C4'-P energy: -24.921
bonds (distance) P-C4' energy: -25.640
flat angles C4'-P-C4' energy: -33.880
flat angles P-C4'-P energy: -19.385
tors. eta vs tors. theta energy: -45.056
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.336 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -455.308554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.308554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.426589 (E_RNA)
where:
Base-Base interactions energy: -316.895
where: short stacking energy: -110.220
Base-Backbone interact. energy: 1.022
local terms energy: -140.554138
where:
bonds (distance) C4'-P energy: -25.805
bonds (distance) P-C4' energy: -27.195
flat angles C4'-P-C4' energy: -30.236
flat angles P-C4'-P energy: -25.350
tors. eta vs tors. theta energy: -31.967
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -427.951111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.951111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.717985 (E_RNA)
where:
Base-Base interactions energy: -320.804
where: short stacking energy: -120.180
Base-Backbone interact. energy: -0.342
local terms energy: -110.572348
where:
bonds (distance) C4'-P energy: -15.502
bonds (distance) P-C4' energy: -23.732
flat angles C4'-P-C4' energy: -25.336
flat angles P-C4'-P energy: -13.612
tors. eta vs tors. theta energy: -32.390
Dist. restrs. and SS energy: 3.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -426.807632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.807632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.287477 (E_RNA)
where:
Base-Base interactions energy: -311.053
where: short stacking energy: -116.782
Base-Backbone interact. energy: 1.465
local terms energy: -120.700407
where:
bonds (distance) C4'-P energy: -18.485
bonds (distance) P-C4' energy: -21.654
flat angles C4'-P-C4' energy: -24.731
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -35.168
Dist. restrs. and SS energy: 3.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -390.530411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.530411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.830529 (E_RNA)
where:
Base-Base interactions energy: -293.424
where: short stacking energy: -106.481
Base-Backbone interact. energy: 1.503
local terms energy: -101.909519
where:
bonds (distance) C4'-P energy: -11.852
bonds (distance) P-C4' energy: -26.586
flat angles C4'-P-C4' energy: -25.371
flat angles P-C4'-P energy: -14.687
tors. eta vs tors. theta energy: -23.413
Dist. restrs. and SS energy: 3.300 (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: 9
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -539.734396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.734396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.849170 (E_RNA)
where:
Base-Base interactions energy: -383.560
where: short stacking energy: -147.065
Base-Backbone interact. energy: -0.304
local terms energy: -155.985581
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -32.460
flat angles C4'-P-C4' energy: -26.976
flat angles P-C4'-P energy: -25.287
tors. eta vs tors. theta energy: -44.286
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -552.361380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.361380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.807658 (E_RNA)
where:
Base-Base interactions energy: -382.498
where: short stacking energy: -149.396
Base-Backbone interact. energy: -0.006
local terms energy: -170.304448
where:
bonds (distance) C4'-P energy: -30.482
bonds (distance) P-C4' energy: -32.513
flat angles C4'-P-C4' energy: -35.761
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -49.910
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: 3, replica: 3
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -513.925737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.925737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.167273 (E_RNA)
where:
Base-Base interactions energy: -366.840
where: short stacking energy: -140.288
Base-Backbone interact. energy: -0.153
local terms energy: -147.173831
where:
bonds (distance) C4'-P energy: -23.240
bonds (distance) P-C4' energy: -27.623
flat angles C4'-P-C4' energy: -32.951
flat angles P-C4'-P energy: -23.582
tors. eta vs tors. theta energy: -39.777
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: 6
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -529.028672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.028672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.303606 (E_RNA)
where:
Base-Base interactions energy: -372.713
where: short stacking energy: -145.700
Base-Backbone interact. energy: -0.001
local terms energy: -156.928977
where:
bonds (distance) C4'-P energy: -25.776
bonds (distance) P-C4' energy: -28.554
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -23.429
tors. eta vs tors. theta energy: -46.262
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -496.074173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.074173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.748002 (E_RNA)
where:
Base-Base interactions energy: -365.384
where: short stacking energy: -134.311
Base-Backbone interact. energy: 0.202
local terms energy: -131.566724
where:
bonds (distance) C4'-P energy: -17.798
bonds (distance) P-C4' energy: -26.642
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -16.292
tors. eta vs tors. theta energy: -38.457
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -510.531105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.531105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.188163 (E_RNA)
where:
Base-Base interactions energy: -359.248
where: short stacking energy: -137.599
Base-Backbone interact. energy: -0.000
local terms energy: -155.501624
where:
bonds (distance) C4'-P energy: -21.063
bonds (distance) P-C4' energy: -28.877
flat angles C4'-P-C4' energy: -37.039
flat angles P-C4'-P energy: -23.301
tors. eta vs tors. theta energy: -45.222
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.561 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -456.011141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.011141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.703869 (E_RNA)
where:
Base-Base interactions energy: -335.011
where: short stacking energy: -125.244
Base-Backbone interact. energy: 0.573
local terms energy: -123.737641
where:
bonds (distance) C4'-P energy: -25.590
bonds (distance) P-C4' energy: -23.668
flat angles C4'-P-C4' energy: -23.824
flat angles P-C4'-P energy: -20.400
tors. eta vs tors. theta energy: -30.256
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -433.703917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.703917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.549813 (E_RNA)
where:
Base-Base interactions energy: -317.556
where: short stacking energy: -120.960
Base-Backbone interact. energy: 1.905
local terms energy: -121.384176
where:
bonds (distance) C4'-P energy: -18.591
bonds (distance) P-C4' energy: -23.312
flat angles C4'-P-C4' energy: -23.563
flat angles P-C4'-P energy: -21.040
tors. eta vs tors. theta energy: -34.878
Dist. restrs. and SS energy: 2.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -425.034542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.034542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.357371 (E_RNA)
where:
Base-Base interactions energy: -292.841
where: short stacking energy: -107.759
Base-Backbone interact. energy: 0.202
local terms energy: -134.717894
where:
bonds (distance) C4'-P energy: -21.217
bonds (distance) P-C4' energy: -30.848
flat angles C4'-P-C4' energy: -30.871
flat angles P-C4'-P energy: -17.483
tors. eta vs tors. theta energy: -34.299
Dist. restrs. and SS energy: 2.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -339.177538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.177538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.620835 (E_RNA)
where:
Base-Base interactions energy: -245.697
where: short stacking energy: -80.434
Base-Backbone interact. energy: -0.295
local terms energy: -100.628680
where:
bonds (distance) C4'-P energy: -15.103
bonds (distance) P-C4' energy: -21.672
flat angles C4'-P-C4' energy: -21.611
flat angles P-C4'-P energy: -21.814
tors. eta vs tors. theta energy: -20.428
Dist. restrs. and SS energy: 7.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -552.748952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.748952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.867699 (E_RNA)
where:
Base-Base interactions energy: -387.868
where: short stacking energy: -158.322
Base-Backbone interact. energy: -0.001
local terms energy: -164.997893
where:
bonds (distance) C4'-P energy: -31.193
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -32.463
flat angles P-C4'-P energy: -22.445
tors. eta vs tors. theta energy: -49.375
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: 9
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -541.062869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.062869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.448481 (E_RNA)
where:
Base-Base interactions energy: -384.193
where: short stacking energy: -150.085
Base-Backbone interact. energy: -0.001
local terms energy: -157.945997
where:
bonds (distance) C4'-P energy: -24.301
bonds (distance) P-C4' energy: -29.629
flat angles C4'-P-C4' energy: -32.182
flat angles P-C4'-P energy: -22.156
tors. eta vs tors. theta energy: -49.677
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -518.074150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.074150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.176282 (E_RNA)
where:
Base-Base interactions energy: -366.154
where: short stacking energy: -138.404
Base-Backbone interact. energy: -0.838
local terms energy: -151.184315
where:
bonds (distance) C4'-P energy: -22.917
bonds (distance) P-C4' energy: -29.456
flat angles C4'-P-C4' energy: -32.815
flat angles P-C4'-P energy: -24.028
tors. eta vs tors. theta energy: -41.968
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -528.445516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.445516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.603682 (E_RNA)
where:
Base-Base interactions energy: -371.662
where: short stacking energy: -145.739
Base-Backbone interact. energy: -0.003
local terms energy: -156.939322
where:
bonds (distance) C4'-P energy: -27.391
bonds (distance) P-C4' energy: -25.815
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -21.612
tors. eta vs tors. theta energy: -51.654
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -518.197679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.197679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.494625 (E_RNA)
where:
Base-Base interactions energy: -365.645
where: short stacking energy: -138.261
Base-Backbone interact. energy: -0.008
local terms energy: -152.842275
where:
bonds (distance) C4'-P energy: -28.154
bonds (distance) P-C4' energy: -27.620
flat angles C4'-P-C4' energy: -29.808
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -43.893
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: 10
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -490.249518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.249518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.785631 (E_RNA)
where:
Base-Base interactions energy: -360.005
where: short stacking energy: -131.136
Base-Backbone interact. energy: -0.371
local terms energy: -130.409091
where:
bonds (distance) C4'-P energy: -25.466
bonds (distance) P-C4' energy: -21.903
flat angles C4'-P-C4' energy: -26.566
flat angles P-C4'-P energy: -18.834
tors. eta vs tors. theta energy: -37.640
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -466.729570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.729570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.840166 (E_RNA)
where:
Base-Base interactions energy: -330.684
where: short stacking energy: -122.199
Base-Backbone interact. energy: 0.393
local terms energy: -138.829533
where:
bonds (distance) C4'-P energy: -25.462
bonds (distance) P-C4' energy: -27.193
flat angles C4'-P-C4' energy: -30.509
flat angles P-C4'-P energy: -19.484
tors. eta vs tors. theta energy: -36.181
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -440.919429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.919429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.070544 (E_RNA)
where:
Base-Base interactions energy: -314.352
where: short stacking energy: -116.139
Base-Backbone interact. energy: 0.576
local terms energy: -128.293859
where:
bonds (distance) C4'-P energy: -25.518
bonds (distance) P-C4' energy: -25.238
flat angles C4'-P-C4' energy: -25.004
flat angles P-C4'-P energy: -18.126
tors. eta vs tors. theta energy: -34.407
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -404.147473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.147473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.730237 (E_RNA)
where:
Base-Base interactions energy: -291.041
where: short stacking energy: -107.514
Base-Backbone interact. energy: 0.117
local terms energy: -115.806109
where:
bonds (distance) C4'-P energy: -22.943
bonds (distance) P-C4' energy: -25.280
flat angles C4'-P-C4' energy: -21.334
flat angles P-C4'-P energy: -15.314
tors. eta vs tors. theta energy: -30.935
Dist. restrs. and SS energy: 2.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -352.579347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.579347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.438463 (E_RNA)
where:
Base-Base interactions energy: -251.758
where: short stacking energy: -86.133
Base-Backbone interact. energy: -0.678
local terms energy: -105.309963
where:
bonds (distance) C4'-P energy: -25.733
bonds (distance) P-C4' energy: -22.540
flat angles C4'-P-C4' energy: -22.659
flat angles P-C4'-P energy: -15.544
tors. eta vs tors. theta energy: -18.834
Dist. restrs. and SS energy: 4.859 (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: 5
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -547.508261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.508261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.424553 (E_RNA)
where:
Base-Base interactions energy: -392.638
where: short stacking energy: -149.513
Base-Backbone interact. energy: -0.000
local terms energy: -155.785962
where:
bonds (distance) C4'-P energy: -29.035
bonds (distance) P-C4' energy: -23.956
flat angles C4'-P-C4' energy: -29.276
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -48.146
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -535.430954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.430954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.823393 (E_RNA)
where:
Base-Base interactions energy: -385.515
where: short stacking energy: -149.709
Base-Backbone interact. energy: -0.077
local terms energy: -150.232029
where:
bonds (distance) C4'-P energy: -25.757
bonds (distance) P-C4' energy: -27.707
flat angles C4'-P-C4' energy: -27.313
flat angles P-C4'-P energy: -25.867
tors. eta vs tors. theta energy: -43.588
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -523.008766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.008766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.546036 (E_RNA)
where:
Base-Base interactions energy: -374.888
where: short stacking energy: -142.590
Base-Backbone interact. energy: 0.299
local terms energy: -148.956655
where:
bonds (distance) C4'-P energy: -24.688
bonds (distance) P-C4' energy: -23.675
flat angles C4'-P-C4' energy: -31.096
flat angles P-C4'-P energy: -23.899
tors. eta vs tors. theta energy: -45.599
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: 4, replica: 1
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -523.461490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.461490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.939090 (E_RNA)
where:
Base-Base interactions energy: -373.340
where: short stacking energy: -148.175
Base-Backbone interact. energy: -0.003
local terms energy: -150.596038
where:
bonds (distance) C4'-P energy: -22.738
bonds (distance) P-C4' energy: -29.438
flat angles C4'-P-C4' energy: -30.117
flat angles P-C4'-P energy: -20.004
tors. eta vs tors. theta energy: -48.299
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: 5, replica: 6
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -519.140885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.140885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.485897 (E_RNA)
where:
Base-Base interactions energy: -369.921
where: short stacking energy: -140.000
Base-Backbone interact. energy: -0.070
local terms energy: -149.494956
where:
bonds (distance) C4'-P energy: -28.897
bonds (distance) P-C4' energy: -22.937
flat angles C4'-P-C4' energy: -31.454
flat angles P-C4'-P energy: -20.435
tors. eta vs tors. theta energy: -45.772
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -464.776722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.776722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.396793 (E_RNA)
where:
Base-Base interactions energy: -343.615
where: short stacking energy: -122.438
Base-Backbone interact. energy: 2.273
local terms energy: -125.394359
where:
bonds (distance) C4'-P energy: -19.988
bonds (distance) P-C4' energy: -21.905
flat angles C4'-P-C4' energy: -29.261
flat angles P-C4'-P energy: -16.715
tors. eta vs tors. theta energy: -37.525
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -493.521517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.521517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.254370 (E_RNA)
where:
Base-Base interactions energy: -357.834
where: short stacking energy: -130.107
Base-Backbone interact. energy: 0.449
local terms energy: -136.870319
where:
bonds (distance) C4'-P energy: -20.765
bonds (distance) P-C4' energy: -25.020
flat angles C4'-P-C4' energy: -33.591
flat angles P-C4'-P energy: -20.695
tors. eta vs tors. theta energy: -36.799
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -441.349661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.349661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.640300 (E_RNA)
where:
Base-Base interactions energy: -320.009
where: short stacking energy: -118.402
Base-Backbone interact. energy: -1.138
local terms energy: -123.492402
where:
bonds (distance) C4'-P energy: -22.070
bonds (distance) P-C4' energy: -23.093
flat angles C4'-P-C4' energy: -27.482
flat angles P-C4'-P energy: -18.977
tors. eta vs tors. theta energy: -31.870
Dist. restrs. and SS energy: 3.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -438.222924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.222924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.826051 (E_RNA)
where:
Base-Base interactions energy: -332.002
where: short stacking energy: -121.163
Base-Backbone interact. energy: 1.925
local terms energy: -111.749430
where:
bonds (distance) C4'-P energy: -18.029
bonds (distance) P-C4' energy: -18.826
flat angles C4'-P-C4' energy: -22.252
flat angles P-C4'-P energy: -17.933
tors. eta vs tors. theta energy: -34.710
Dist. restrs. and SS energy: 3.603 (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: 8
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -349.550468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.550468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.599361 (E_RNA)
where:
Base-Base interactions energy: -249.218
where: short stacking energy: -89.297
Base-Backbone interact. energy: -1.554
local terms energy: -103.827092
where:
bonds (distance) C4'-P energy: -19.345
bonds (distance) P-C4' energy: -25.267
flat angles C4'-P-C4' energy: -23.037
flat angles P-C4'-P energy: -16.396
tors. eta vs tors. theta energy: -19.782
Dist. restrs. and SS energy: 5.049 (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: 9
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -545.983908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.983908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.711309 (E_RNA)
where:
Base-Base interactions energy: -395.914
where: short stacking energy: -151.734
Base-Backbone interact. energy: -0.072
local terms energy: -150.725972
where:
bonds (distance) C4'-P energy: -25.619
bonds (distance) P-C4' energy: -27.606
flat angles C4'-P-C4' energy: -27.715
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -48.771
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: 2, replica: 5
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -543.720073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.720073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.546970 (E_RNA)
where:
Base-Base interactions energy: -384.524
where: short stacking energy: -144.900
Base-Backbone interact. energy: -0.001
local terms energy: -160.022362
where:
bonds (distance) C4'-P energy: -26.115
bonds (distance) P-C4' energy: -30.402
flat angles C4'-P-C4' energy: -33.049
flat angles P-C4'-P energy: -21.495
tors. eta vs tors. theta energy: -48.962
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -544.608284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.608284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.972663 (E_RNA)
where:
Base-Base interactions energy: -382.000
where: short stacking energy: -153.775
Base-Backbone interact. energy: -0.003
local terms energy: -163.039610
where:
bonds (distance) C4'-P energy: -31.608
bonds (distance) P-C4' energy: -28.162
flat angles C4'-P-C4' energy: -32.811
flat angles P-C4'-P energy: -20.738
tors. eta vs tors. theta energy: -49.721
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -512.066866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.066866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.279160 (E_RNA)
where:
Base-Base interactions energy: -368.698
where: short stacking energy: -140.565
Base-Backbone interact. energy: -0.020
local terms energy: -143.560436
where:
bonds (distance) C4'-P energy: -22.579
bonds (distance) P-C4' energy: -25.280
flat angles C4'-P-C4' energy: -31.686
flat angles P-C4'-P energy: -21.991
tors. eta vs tors. theta energy: -42.024
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -527.883153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.883153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.082428 (E_RNA)
where:
Base-Base interactions energy: -384.771
where: short stacking energy: -146.900
Base-Backbone interact. energy: -0.002
local terms energy: -143.309851
where:
bonds (distance) C4'-P energy: -22.394
bonds (distance) P-C4' energy: -21.467
flat angles C4'-P-C4' energy: -30.234
flat angles P-C4'-P energy: -20.554
tors. eta vs tors. theta energy: -48.661
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: 4
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -462.954177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.954177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.573280 (E_RNA)
where:
Base-Base interactions energy: -330.875
where: short stacking energy: -128.687
Base-Backbone interact. energy: -0.052
local terms energy: -133.890580
where:
bonds (distance) C4'-P energy: -23.897
bonds (distance) P-C4' energy: -23.075
flat angles C4'-P-C4' energy: -28.821
flat angles P-C4'-P energy: -21.913
tors. eta vs tors. theta energy: -36.185
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -451.053198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.053198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.917363 (E_RNA)
where:
Base-Base interactions energy: -315.783
where: short stacking energy: -122.615
Base-Backbone interact. energy: -0.258
local terms energy: -136.876405
where:
bonds (distance) C4'-P energy: -30.160
bonds (distance) P-C4' energy: -26.582
flat angles C4'-P-C4' energy: -24.505
flat angles P-C4'-P energy: -18.907
tors. eta vs tors. theta energy: -36.723
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -467.660403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.660403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.349867 (E_RNA)
where:
Base-Base interactions energy: -343.587
where: short stacking energy: -124.528
Base-Backbone interact. energy: -0.295
local terms energy: -124.468512
where:
bonds (distance) C4'-P energy: -22.041
bonds (distance) P-C4' energy: -22.744
flat angles C4'-P-C4' energy: -30.841
flat angles P-C4'-P energy: -15.058
tors. eta vs tors. theta energy: -33.785
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -363.781073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.781073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.438648 (E_RNA)
where:
Base-Base interactions energy: -261.217
where: short stacking energy: -99.905
Base-Backbone interact. energy: -0.411
local terms energy: -108.810033
where:
bonds (distance) C4'-P energy: -18.380
bonds (distance) P-C4' energy: -23.609
flat angles C4'-P-C4' energy: -25.384
flat angles P-C4'-P energy: -19.595
tors. eta vs tors. theta energy: -21.843
Dist. restrs. and SS energy: 6.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -402.117617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.117617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.975380 (E_RNA)
where:
Base-Base interactions energy: -288.547
where: short stacking energy: -111.785
Base-Backbone interact. energy: -0.003
local terms energy: -122.259702
where:
bonds (distance) C4'-P energy: -21.908
bonds (distance) P-C4' energy: -21.193
flat angles C4'-P-C4' energy: -24.347
flat angles P-C4'-P energy: -18.938
tors. eta vs tors. theta energy: -35.874
Dist. restrs. and SS energy: 6.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -543.183683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.183683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.530687 (E_RNA)
where:
Base-Base interactions energy: -388.826
where: short stacking energy: -146.944
Base-Backbone interact. energy: -0.005
local terms energy: -154.699274
where:
bonds (distance) C4'-P energy: -26.777
bonds (distance) P-C4' energy: -26.598
flat angles C4'-P-C4' energy: -27.913
flat angles P-C4'-P energy: -22.439
tors. eta vs tors. theta energy: -50.972
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: 2, replica: 5
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -533.909936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.909936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.355927 (E_RNA)
where:
Base-Base interactions energy: -378.636
where: short stacking energy: -152.531
Base-Backbone interact. energy: -0.015
local terms energy: -155.704125
where:
bonds (distance) C4'-P energy: -28.413
bonds (distance) P-C4' energy: -24.802
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -23.251
tors. eta vs tors. theta energy: -48.032
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: 3, replica: 1
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -535.479099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.479099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.055648 (E_RNA)
where:
Base-Base interactions energy: -380.528
where: short stacking energy: -152.327
Base-Backbone interact. energy: -0.240
local terms energy: -155.288061
where:
bonds (distance) C4'-P energy: -25.176
bonds (distance) P-C4' energy: -27.915
flat angles C4'-P-C4' energy: -30.721
flat angles P-C4'-P energy: -23.922
tors. eta vs tors. theta energy: -47.554
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: 4, replica: 6
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -535.134587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.134587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.388427 (E_RNA)
where:
Base-Base interactions energy: -376.634
where: short stacking energy: -145.588
Base-Backbone interact. energy: -0.001
local terms energy: -159.337278
where:
bonds (distance) C4'-P energy: -23.049
bonds (distance) P-C4' energy: -34.853
flat angles C4'-P-C4' energy: -29.304
flat angles P-C4'-P energy: -23.833
tors. eta vs tors. theta energy: -48.299
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -518.966106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.966106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.385979 (E_RNA)
where:
Base-Base interactions energy: -370.058
where: short stacking energy: -141.877
Base-Backbone interact. energy: -0.020
local terms energy: -149.307927
where:
bonds (distance) C4'-P energy: -25.323
bonds (distance) P-C4' energy: -28.159
flat angles C4'-P-C4' energy: -28.301
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -46.933
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: 87
Temperature: 1.150000
Total energy: -468.508615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.508615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.221919 (E_RNA)
where:
Base-Base interactions energy: -345.962
where: short stacking energy: -126.854
Base-Backbone interact. energy: -0.493
local terms energy: -123.766604
where:
bonds (distance) C4'-P energy: -17.338
bonds (distance) P-C4' energy: -24.242
flat angles C4'-P-C4' energy: -29.987
flat angles P-C4'-P energy: -12.780
tors. eta vs tors. theta energy: -39.419
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -468.645151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.645151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.115837 (E_RNA)
where:
Base-Base interactions energy: -334.521
where: short stacking energy: -115.218
Base-Backbone interact. energy: -0.095
local terms energy: -134.500059
where:
bonds (distance) C4'-P energy: -24.514
bonds (distance) P-C4' energy: -33.617
flat angles C4'-P-C4' energy: -23.122
flat angles P-C4'-P energy: -19.941
tors. eta vs tors. theta energy: -33.307
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: 10
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -470.013094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.013094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.543903 (E_RNA)
where:
Base-Base interactions energy: -338.121
where: short stacking energy: -125.729
Base-Backbone interact. energy: -0.391
local terms energy: -132.032713
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -22.608
flat angles C4'-P-C4' energy: -27.651
flat angles P-C4'-P energy: -17.768
tors. eta vs tors. theta energy: -36.774
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: 9, replica: 8
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -362.042465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.042465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.377888 (E_RNA)
where:
Base-Base interactions energy: -272.117
where: short stacking energy: -99.470
Base-Backbone interact. energy: 3.655
local terms energy: -100.915848
where:
bonds (distance) C4'-P energy: -20.311
bonds (distance) P-C4' energy: -25.215
flat angles C4'-P-C4' energy: -17.292
flat angles P-C4'-P energy: -18.209
tors. eta vs tors. theta energy: -19.888
Dist. restrs. and SS energy: 7.335 (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: 2
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -408.647656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.647656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.407266 (E_RNA)
where:
Base-Base interactions energy: -294.257
where: short stacking energy: -114.308
Base-Backbone interact. energy: -0.091
local terms energy: -122.060013
where:
bonds (distance) C4'-P energy: -21.456
bonds (distance) P-C4' energy: -17.826
flat angles C4'-P-C4' energy: -24.378
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -34.699
Dist. restrs. and SS energy: 7.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -553.247611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.247611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.289204 (E_RNA)
where:
Base-Base interactions energy: -391.418
where: short stacking energy: -154.236
Base-Backbone interact. energy: -0.001
local terms energy: -161.870613
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -24.917
flat angles C4'-P-C4' energy: -34.568
flat angles P-C4'-P energy: -25.010
tors. eta vs tors. theta energy: -50.118
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: 9
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -537.716360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.716360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.945797 (E_RNA)
where:
Base-Base interactions energy: -377.087
where: short stacking energy: -141.736
Base-Backbone interact. energy: -0.004
local terms energy: -160.855006
where:
bonds (distance) C4'-P energy: -30.138
bonds (distance) P-C4' energy: -29.403
flat angles C4'-P-C4' energy: -28.811
flat angles P-C4'-P energy: -25.145
tors. eta vs tors. theta energy: -47.359
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: 1
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -535.000822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.000822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.111901 (E_RNA)
where:
Base-Base interactions energy: -380.352
where: short stacking energy: -146.763
Base-Backbone interact. energy: -0.001
local terms energy: -154.759120
where:
bonds (distance) C4'-P energy: -26.903
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -29.151
flat angles P-C4'-P energy: -23.032
tors. eta vs tors. theta energy: -46.120
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -539.335961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.335961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.429960 (E_RNA)
where:
Base-Base interactions energy: -380.658
where: short stacking energy: -149.028
Base-Backbone interact. energy: -0.021
local terms energy: -158.751851
where:
bonds (distance) C4'-P energy: -30.442
bonds (distance) P-C4' energy: -25.088
flat angles C4'-P-C4' energy: -28.664
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -51.656
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: 3
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -512.134135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.134135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.523208 (E_RNA)
where:
Base-Base interactions energy: -365.246
where: short stacking energy: -142.486
Base-Backbone interact. energy: -0.001
local terms energy: -147.275764
where:
bonds (distance) C4'-P energy: -22.505
bonds (distance) P-C4' energy: -28.391
flat angles C4'-P-C4' energy: -27.437
flat angles P-C4'-P energy: -20.627
tors. eta vs tors. theta energy: -48.316
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -483.341294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.341294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.822021 (E_RNA)
where:
Base-Base interactions energy: -340.819
where: short stacking energy: -126.182
Base-Backbone interact. energy: 1.521
local terms energy: -144.523754
where:
bonds (distance) C4'-P energy: -27.376
bonds (distance) P-C4' energy: -31.492
flat angles C4'-P-C4' energy: -31.815
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -34.363
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -481.819767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.819767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.113689 (E_RNA)
where:
Base-Base interactions energy: -353.133
where: short stacking energy: -129.567
Base-Backbone interact. energy: 1.055
local terms energy: -130.036115
where:
bonds (distance) C4'-P energy: -16.901
bonds (distance) P-C4' energy: -26.075
flat angles C4'-P-C4' energy: -27.575
flat angles P-C4'-P energy: -21.069
tors. eta vs tors. theta energy: -38.416
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -468.849952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.849952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.288054 (E_RNA)
where:
Base-Base interactions energy: -338.497
where: short stacking energy: -113.930
Base-Backbone interact. energy: -0.385
local terms energy: -130.405637
where:
bonds (distance) C4'-P energy: -27.554
bonds (distance) P-C4' energy: -18.775
flat angles C4'-P-C4' energy: -25.303
flat angles P-C4'-P energy: -20.441
tors. eta vs tors. theta energy: -38.333
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: 2
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -473.792110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.792110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.032012 (E_RNA)
where:
Base-Base interactions energy: -350.238
where: short stacking energy: -132.119
Base-Backbone interact. energy: -0.283
local terms energy: -123.511294
where:
bonds (distance) C4'-P energy: -21.628
bonds (distance) P-C4' energy: -17.518
flat angles C4'-P-C4' energy: -21.936
flat angles P-C4'-P energy: -17.861
tors. eta vs tors. theta energy: -44.569
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: 8
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -356.534051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.534051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.831610 (E_RNA)
where:
Base-Base interactions energy: -261.039
where: short stacking energy: -96.069
Base-Backbone interact. energy: 5.901
local terms energy: -106.693289
where:
bonds (distance) C4'-P energy: -20.525
bonds (distance) P-C4' energy: -23.056
flat angles C4'-P-C4' energy: -19.264
flat angles P-C4'-P energy: -22.161
tors. eta vs tors. theta energy: -21.687
Dist. restrs. and SS energy: 5.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -546.049717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.049717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.892322 (E_RNA)
where:
Base-Base interactions energy: -386.328
where: short stacking energy: -153.055
Base-Backbone interact. energy: -0.293
local terms energy: -160.271083
where:
bonds (distance) C4'-P energy: -26.169
bonds (distance) P-C4' energy: -30.967
flat angles C4'-P-C4' energy: -29.767
flat angles P-C4'-P energy: -21.988
tors. eta vs tors. theta energy: -51.381
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: 1
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -538.792339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.792339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.390985 (E_RNA)
where:
Base-Base interactions energy: -387.397
where: short stacking energy: -149.133
Base-Backbone interact. energy: -0.124
local terms energy: -151.916442
where:
bonds (distance) C4'-P energy: -27.463
bonds (distance) P-C4' energy: -25.895
flat angles C4'-P-C4' energy: -27.720
flat angles P-C4'-P energy: -23.999
tors. eta vs tors. theta energy: -46.840
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -530.241888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.241888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.413848 (E_RNA)
where:
Base-Base interactions energy: -378.237
where: short stacking energy: -149.485
Base-Backbone interact. energy: -0.417
local terms energy: -151.759846
where:
bonds (distance) C4'-P energy: -23.253
bonds (distance) P-C4' energy: -31.912
flat angles C4'-P-C4' energy: -28.660
flat angles P-C4'-P energy: -22.181
tors. eta vs tors. theta energy: -45.754
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -519.476353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.476353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.880312 (E_RNA)
where:
Base-Base interactions energy: -374.138
where: short stacking energy: -145.708
Base-Backbone interact. energy: -0.024
local terms energy: -145.731950
where:
bonds (distance) C4'-P energy: -22.520
bonds (distance) P-C4' energy: -25.076
flat angles C4'-P-C4' energy: -28.032
flat angles P-C4'-P energy: -24.058
tors. eta vs tors. theta energy: -46.045
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -512.861531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.861531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.116711 (E_RNA)
where:
Base-Base interactions energy: -366.378
where: short stacking energy: -141.532
Base-Backbone interact. energy: -0.005
local terms energy: -146.733611
where:
bonds (distance) C4'-P energy: -19.495
bonds (distance) P-C4' energy: -27.968
flat angles C4'-P-C4' energy: -34.067
flat angles P-C4'-P energy: -17.759
tors. eta vs tors. theta energy: -47.444
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: 89
Temperature: 1.150000
Total energy: -482.742001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.742001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.356760 (E_RNA)
where:
Base-Base interactions energy: -345.703
where: short stacking energy: -128.929
Base-Backbone interact. energy: -0.202
local terms energy: -137.752224
where:
bonds (distance) C4'-P energy: -25.129
bonds (distance) P-C4' energy: -25.710
flat angles C4'-P-C4' energy: -29.839
flat angles P-C4'-P energy: -19.055
tors. eta vs tors. theta energy: -38.020
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -479.327277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.327277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.779729 (E_RNA)
where:
Base-Base interactions energy: -346.940
where: short stacking energy: -124.203
Base-Backbone interact. energy: -0.012
local terms energy: -132.827339
where:
bonds (distance) C4'-P energy: -26.518
bonds (distance) P-C4' energy: -23.026
flat angles C4'-P-C4' energy: -25.690
flat angles P-C4'-P energy: -20.081
tors. eta vs tors. theta energy: -37.513
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -488.541839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.541839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.025417 (E_RNA)
where:
Base-Base interactions energy: -352.011
where: short stacking energy: -134.546
Base-Backbone interact. energy: -0.009
local terms energy: -137.005236
where:
bonds (distance) C4'-P energy: -23.294
bonds (distance) P-C4' energy: -20.608
flat angles C4'-P-C4' energy: -29.454
flat angles P-C4'-P energy: -20.354
tors. eta vs tors. theta energy: -43.296
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -429.844210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.844210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.956933 (E_RNA)
where:
Base-Base interactions energy: -321.727
where: short stacking energy: -121.664
Base-Backbone interact. energy: -0.371
local terms energy: -108.859627
where:
bonds (distance) C4'-P energy: -14.857
bonds (distance) P-C4' energy: -21.847
flat angles C4'-P-C4' energy: -21.816
flat angles P-C4'-P energy: -12.436
tors. eta vs tors. theta energy: -37.903
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -344.690589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.690589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.773957 (E_RNA)
where:
Base-Base interactions energy: -265.493
where: short stacking energy: -98.644
Base-Backbone interact. energy: -0.805
local terms energy: -88.476012
where:
bonds (distance) C4'-P energy: -17.769
bonds (distance) P-C4' energy: -12.560
flat angles C4'-P-C4' energy: -20.838
flat angles P-C4'-P energy: -17.326
tors. eta vs tors. theta energy: -19.982
Dist. restrs. and SS energy: 10.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -551.757892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.757892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.185926 (E_RNA)
where:
Base-Base interactions energy: -381.549
where: short stacking energy: -148.235
Base-Backbone interact. energy: -0.000
local terms energy: -170.637115
where:
bonds (distance) C4'-P energy: -28.780
bonds (distance) P-C4' energy: -26.605
flat angles C4'-P-C4' energy: -37.075
flat angles P-C4'-P energy: -27.549
tors. eta vs tors. theta energy: -50.628
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -536.196386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.196386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.601818 (E_RNA)
where:
Base-Base interactions energy: -382.850
where: short stacking energy: -148.621
Base-Backbone interact. energy: -0.002
local terms energy: -153.750356
where:
bonds (distance) C4'-P energy: -19.606
bonds (distance) P-C4' energy: -26.921
flat angles C4'-P-C4' energy: -30.550
flat angles P-C4'-P energy: -25.261
tors. eta vs tors. theta energy: -51.412
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: 3, replica: 3
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -526.343358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.343358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.541412 (E_RNA)
where:
Base-Base interactions energy: -382.223
where: short stacking energy: -145.681
Base-Backbone interact. energy: -0.013
local terms energy: -145.790465
where:
bonds (distance) C4'-P energy: -27.693
bonds (distance) P-C4' energy: -22.287
flat angles C4'-P-C4' energy: -27.977
flat angles P-C4'-P energy: -18.941
tors. eta vs tors. theta energy: -48.892
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -507.106963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.106963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.348356 (E_RNA)
where:
Base-Base interactions energy: -366.954
where: short stacking energy: -141.142
Base-Backbone interact. energy: -0.002
local terms energy: -140.392788
where:
bonds (distance) C4'-P energy: -16.599
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -28.245
flat angles P-C4'-P energy: -23.105
tors. eta vs tors. theta energy: -45.689
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: 90
Temperature: 1.100000
Total energy: -515.305920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.305920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.486579 (E_RNA)
where:
Base-Base interactions energy: -375.098
where: short stacking energy: -144.596
Base-Backbone interact. energy: -0.011
local terms energy: -140.377377
where:
bonds (distance) C4'-P energy: -21.875
bonds (distance) P-C4' energy: -24.536
flat angles C4'-P-C4' energy: -23.153
flat angles P-C4'-P energy: -23.791
tors. eta vs tors. theta energy: -47.022
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -488.916680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.916680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.301926 (E_RNA)
where:
Base-Base interactions energy: -356.467
where: short stacking energy: -128.726
Base-Backbone interact. energy: 2.027
local terms energy: -135.435394
where:
bonds (distance) C4'-P energy: -27.724
bonds (distance) P-C4' energy: -25.037
flat angles C4'-P-C4' energy: -28.736
flat angles P-C4'-P energy: -19.295
tors. eta vs tors. theta energy: -34.643
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -505.598964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.598964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.752552 (E_RNA)
where:
Base-Base interactions energy: -361.847
where: short stacking energy: -138.612
Base-Backbone interact. energy: -0.048
local terms energy: -143.858298
where:
bonds (distance) C4'-P energy: -18.909
bonds (distance) P-C4' energy: -21.491
flat angles C4'-P-C4' energy: -32.975
flat angles P-C4'-P energy: -26.025
tors. eta vs tors. theta energy: -44.458
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: 90
Temperature: 1.250000
Total energy: -467.244631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.244631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.710841 (E_RNA)
where:
Base-Base interactions energy: -347.182
where: short stacking energy: -116.043
Base-Backbone interact. energy: -0.067
local terms energy: -120.461993
where:
bonds (distance) C4'-P energy: -17.102
bonds (distance) P-C4' energy: -21.131
flat angles C4'-P-C4' energy: -27.717
flat angles P-C4'-P energy: -16.633
tors. eta vs tors. theta energy: -37.878
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -442.949874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.949874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.735616 (E_RNA)
where:
Base-Base interactions energy: -304.648
where: short stacking energy: -110.549
Base-Backbone interact. energy: 2.169
local terms energy: -141.256623
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -25.785
flat angles C4'-P-C4' energy: -32.529
flat angles P-C4'-P energy: -17.834
tors. eta vs tors. theta energy: -37.993
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -330.058092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.058092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.394896 (E_RNA)
where:
Base-Base interactions energy: -240.960
where: short stacking energy: -95.274
Base-Backbone interact. energy: 1.327
local terms energy: -102.953699
where:
bonds (distance) C4'-P energy: -21.342
bonds (distance) P-C4' energy: -21.789
flat angles C4'-P-C4' energy: -19.763
flat angles P-C4'-P energy: -18.472
tors. eta vs tors. theta energy: -21.588
Dist. restrs. and SS energy: 11.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -552.561344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.561344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.645057 (E_RNA)
where:
Base-Base interactions energy: -386.917
where: short stacking energy: -155.010
Base-Backbone interact. energy: -0.998
local terms energy: -164.729843
where:
bonds (distance) C4'-P energy: -27.520
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -29.666
flat angles P-C4'-P energy: -30.003
tors. eta vs tors. theta energy: -50.101
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: 3
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -535.234887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.234887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.414595 (E_RNA)
where:
Base-Base interactions energy: -370.363
where: short stacking energy: -147.729
Base-Backbone interact. energy: -0.042
local terms energy: -165.439910
where:
bonds (distance) C4'-P energy: -26.731
bonds (distance) P-C4' energy: -32.658
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -25.119
tors. eta vs tors. theta energy: -50.709
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -532.346648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.346648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.726136 (E_RNA)
where:
Base-Base interactions energy: -376.087
where: short stacking energy: -142.408
Base-Backbone interact. energy: -0.002
local terms energy: -156.638078
where:
bonds (distance) C4'-P energy: -28.548
bonds (distance) P-C4' energy: -26.193
flat angles C4'-P-C4' energy: -29.571
flat angles P-C4'-P energy: -26.017
tors. eta vs tors. theta energy: -46.309
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -519.456857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.456857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.729917 (E_RNA)
where:
Base-Base interactions energy: -368.083
where: short stacking energy: -144.354
Base-Backbone interact. energy: 0.459
local terms energy: -152.105691
where:
bonds (distance) C4'-P energy: -22.041
bonds (distance) P-C4' energy: -29.499
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -22.197
tors. eta vs tors. theta energy: -47.214
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -515.024036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.024036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.874233 (E_RNA)
where:
Base-Base interactions energy: -374.788
where: short stacking energy: -150.826
Base-Backbone interact. energy: -0.484
local terms energy: -140.601963
where:
bonds (distance) C4'-P energy: -18.764
bonds (distance) P-C4' energy: -27.933
flat angles C4'-P-C4' energy: -26.336
flat angles P-C4'-P energy: -22.647
tors. eta vs tors. theta energy: -44.922
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -510.560335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.560335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.107993 (E_RNA)
where:
Base-Base interactions energy: -366.178
where: short stacking energy: -137.513
Base-Backbone interact. energy: -0.005
local terms energy: -144.925711
where:
bonds (distance) C4'-P energy: -23.818
bonds (distance) P-C4' energy: -26.833
flat angles C4'-P-C4' energy: -28.795
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -43.398
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -460.584007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.584007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.814103 (E_RNA)
where:
Base-Base interactions energy: -330.058
where: short stacking energy: -118.480
Base-Backbone interact. energy: 0.451
local terms energy: -131.556009
where:
bonds (distance) C4'-P energy: -23.299
bonds (distance) P-C4' energy: -24.810
flat angles C4'-P-C4' energy: -29.729
flat angles P-C4'-P energy: -20.782
tors. eta vs tors. theta energy: -32.936
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -469.880866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.880866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.314716 (E_RNA)
where:
Base-Base interactions energy: -339.051
where: short stacking energy: -127.156
Base-Backbone interact. energy: -0.354
local terms energy: -130.910164
where:
bonds (distance) C4'-P energy: -26.691
bonds (distance) P-C4' energy: -25.947
flat angles C4'-P-C4' energy: -27.344
flat angles P-C4'-P energy: -14.314
tors. eta vs tors. theta energy: -36.613
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: 10
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -466.727671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.727671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.913992 (E_RNA)
where:
Base-Base interactions energy: -340.821
where: short stacking energy: -120.639
Base-Backbone interact. energy: 0.021
local terms energy: -127.272873
where:
bonds (distance) C4'-P energy: -23.581
bonds (distance) P-C4' energy: -22.172
flat angles C4'-P-C4' energy: -27.222
flat angles P-C4'-P energy: -16.387
tors. eta vs tors. theta energy: -37.912
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -299.862039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.862039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.065618 (E_RNA)
where:
Base-Base interactions energy: -229.809
where: short stacking energy: -74.116
Base-Backbone interact. energy: 0.210
local terms energy: -80.465942
where:
bonds (distance) C4'-P energy: -19.657
bonds (distance) P-C4' energy: -13.903
flat angles C4'-P-C4' energy: -25.324
flat angles P-C4'-P energy: -6.497
tors. eta vs tors. theta energy: -15.085
Dist. restrs. and SS energy: 10.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -554.168073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.168073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.225073 (E_RNA)
where:
Base-Base interactions energy: -391.627
where: short stacking energy: -155.934
Base-Backbone interact. energy: -0.030
local terms energy: -162.743437
where:
bonds (distance) C4'-P energy: -29.779
bonds (distance) P-C4' energy: -29.248
flat angles C4'-P-C4' energy: -29.816
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -51.872
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -550.037255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.037255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.435494 (E_RNA)
where:
Base-Base interactions energy: -382.491
where: short stacking energy: -151.025
Base-Backbone interact. energy: -0.082
local terms energy: -167.862544
where:
bonds (distance) C4'-P energy: -27.983
bonds (distance) P-C4' energy: -33.253
flat angles C4'-P-C4' energy: -34.506
flat angles P-C4'-P energy: -24.745
tors. eta vs tors. theta energy: -47.376
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -536.819053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.819053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.935331 (E_RNA)
where:
Base-Base interactions energy: -383.220
where: short stacking energy: -147.993
Base-Backbone interact. energy: -0.255
local terms energy: -153.459881
where:
bonds (distance) C4'-P energy: -28.886
bonds (distance) P-C4' energy: -23.329
flat angles C4'-P-C4' energy: -29.968
flat angles P-C4'-P energy: -21.873
tors. eta vs tors. theta energy: -49.403
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -525.616846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.616846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.718434 (E_RNA)
where:
Base-Base interactions energy: -369.922
where: short stacking energy: -142.356
Base-Backbone interact. energy: 0.742
local terms energy: -157.006814
where:
bonds (distance) C4'-P energy: -24.807
bonds (distance) P-C4' energy: -30.178
flat angles C4'-P-C4' energy: -29.821
flat angles P-C4'-P energy: -27.276
tors. eta vs tors. theta energy: -44.924
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -500.469682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.469682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.793393 (E_RNA)
where:
Base-Base interactions energy: -366.225
where: short stacking energy: -132.475
Base-Backbone interact. energy: 1.116
local terms energy: -135.684652
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -22.047
flat angles C4'-P-C4' energy: -28.454
flat angles P-C4'-P energy: -15.405
tors. eta vs tors. theta energy: -41.246
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: 6, replica: 2
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -511.482846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.482846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.705331 (E_RNA)
where:
Base-Base interactions energy: -367.509
where: short stacking energy: -140.321
Base-Backbone interact. energy: -0.127
local terms energy: -144.069766
where:
bonds (distance) C4'-P energy: -30.673
bonds (distance) P-C4' energy: -22.341
flat angles C4'-P-C4' energy: -27.929
flat angles P-C4'-P energy: -18.462
tors. eta vs tors. theta energy: -44.665
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -450.711569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.711569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.952265 (E_RNA)
where:
Base-Base interactions energy: -328.768
where: short stacking energy: -116.613
Base-Backbone interact. energy: 0.392
local terms energy: -124.575893
where:
bonds (distance) C4'-P energy: -18.271
bonds (distance) P-C4' energy: -25.947
flat angles C4'-P-C4' energy: -27.708
flat angles P-C4'-P energy: -17.740
tors. eta vs tors. theta energy: -34.910
Dist. restrs. and SS energy: 2.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -466.686399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.686399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.013424 (E_RNA)
where:
Base-Base interactions energy: -335.200
where: short stacking energy: -123.104
Base-Backbone interact. energy: 0.755
local terms energy: -132.569063
where:
bonds (distance) C4'-P energy: -22.549
bonds (distance) P-C4' energy: -29.198
flat angles C4'-P-C4' energy: -28.540
flat angles P-C4'-P energy: -18.432
tors. eta vs tors. theta energy: -33.849
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -448.931312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.931312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.191321 (E_RNA)
where:
Base-Base interactions energy: -324.049
where: short stacking energy: -122.333
Base-Backbone interact. energy: -0.162
local terms energy: -128.390066
where:
bonds (distance) C4'-P energy: -27.228
bonds (distance) P-C4' energy: -23.866
flat angles C4'-P-C4' energy: -28.687
flat angles P-C4'-P energy: -13.881
tors. eta vs tors. theta energy: -34.729
Dist. restrs. and SS energy: 2.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -335.397520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.397520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.541303 (E_RNA)
where:
Base-Base interactions energy: -233.289
where: short stacking energy: -80.400
Base-Backbone interact. energy: 3.999
local terms energy: -112.250865
where:
bonds (distance) C4'-P energy: -25.592
bonds (distance) P-C4' energy: -20.706
flat angles C4'-P-C4' energy: -24.163
flat angles P-C4'-P energy: -19.566
tors. eta vs tors. theta energy: -22.223
Dist. restrs. and SS energy: 6.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -553.828532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.828532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.163852 (E_RNA)
where:
Base-Base interactions energy: -390.151
where: short stacking energy: -157.242
Base-Backbone interact. energy: -0.001
local terms energy: -164.526567
where:
bonds (distance) C4'-P energy: -28.011
bonds (distance) P-C4' energy: -30.100
flat angles C4'-P-C4' energy: -32.612
flat angles P-C4'-P energy: -23.986
tors. eta vs tors. theta energy: -49.818
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -533.096576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.096576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.376862 (E_RNA)
where:
Base-Base interactions energy: -373.453
where: short stacking energy: -146.426
Base-Backbone interact. energy: -0.001
local terms energy: -159.922984
where:
bonds (distance) C4'-P energy: -27.763
bonds (distance) P-C4' energy: -29.409
flat angles C4'-P-C4' energy: -31.249
flat angles P-C4'-P energy: -24.150
tors. eta vs tors. theta energy: -47.353
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: 5
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -526.305380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.305380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.032070 (E_RNA)
where:
Base-Base interactions energy: -370.138
where: short stacking energy: -147.125
Base-Backbone interact. energy: -0.003
local terms energy: -158.530449
where:
bonds (distance) C4'-P energy: -21.842
bonds (distance) P-C4' energy: -29.864
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -26.210
tors. eta vs tors. theta energy: -49.174
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -532.830990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.830990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.746486 (E_RNA)
where:
Base-Base interactions energy: -376.675
where: short stacking energy: -143.512
Base-Backbone interact. energy: -0.009
local terms energy: -157.062779
where:
bonds (distance) C4'-P energy: -28.126
bonds (distance) P-C4' energy: -29.460
flat angles C4'-P-C4' energy: -33.861
flat angles P-C4'-P energy: -19.766
tors. eta vs tors. theta energy: -45.851
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -504.162803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.162803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.591961 (E_RNA)
where:
Base-Base interactions energy: -367.938
where: short stacking energy: -138.036
Base-Backbone interact. energy: -0.005
local terms energy: -136.649031
where:
bonds (distance) C4'-P energy: -21.193
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -23.700
flat angles P-C4'-P energy: -20.407
tors. eta vs tors. theta energy: -43.257
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -486.851818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.851818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.309517 (E_RNA)
where:
Base-Base interactions energy: -361.958
where: short stacking energy: -142.629
Base-Backbone interact. energy: -0.137
local terms energy: -125.214291
where:
bonds (distance) C4'-P energy: -20.253
bonds (distance) P-C4' energy: -22.687
flat angles C4'-P-C4' energy: -25.051
flat angles P-C4'-P energy: -15.280
tors. eta vs tors. theta energy: -41.943
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: 7, replica: 4
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -460.558006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.558006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.598201 (E_RNA)
where:
Base-Base interactions energy: -338.353
where: short stacking energy: -122.177
Base-Backbone interact. energy: 1.777
local terms energy: -125.021394
where:
bonds (distance) C4'-P energy: -16.459
bonds (distance) P-C4' energy: -26.177
flat angles C4'-P-C4' energy: -30.643
flat angles P-C4'-P energy: -20.082
tors. eta vs tors. theta energy: -31.660
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -458.790450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.790450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.334884 (E_RNA)
where:
Base-Base interactions energy: -337.750
where: short stacking energy: -121.321
Base-Backbone interact. energy: 1.388
local terms energy: -122.972405
where:
bonds (distance) C4'-P energy: -20.833
bonds (distance) P-C4' energy: -25.472
flat angles C4'-P-C4' energy: -27.702
flat angles P-C4'-P energy: -16.664
tors. eta vs tors. theta energy: -32.302
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: 93
Temperature: 1.300000
Total energy: -459.268272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.268272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.956552 (E_RNA)
where:
Base-Base interactions energy: -336.183
where: short stacking energy: -119.136
Base-Backbone interact. energy: 1.291
local terms energy: -125.129086
where:
bonds (distance) C4'-P energy: -23.740
bonds (distance) P-C4' energy: -21.470
flat angles C4'-P-C4' energy: -20.502
flat angles P-C4'-P energy: -21.713
tors. eta vs tors. theta energy: -37.704
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -346.849646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.849646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.964985 (E_RNA)
where:
Base-Base interactions energy: -257.441
where: short stacking energy: -100.687
Base-Backbone interact. energy: 3.736
local terms energy: -99.260336
where:
bonds (distance) C4'-P energy: -18.354
bonds (distance) P-C4' energy: -22.883
flat angles C4'-P-C4' energy: -16.904
flat angles P-C4'-P energy: -17.465
tors. eta vs tors. theta energy: -23.654
Dist. restrs. and SS energy: 6.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -537.734825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.734825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.834343 (E_RNA)
where:
Base-Base interactions energy: -378.664
where: short stacking energy: -143.862
Base-Backbone interact. energy: -0.495
local terms energy: -158.676157
where:
bonds (distance) C4'-P energy: -29.815
bonds (distance) P-C4' energy: -26.667
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -25.003
tors. eta vs tors. theta energy: -44.536
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -533.364492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.364492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.767793 (E_RNA)
where:
Base-Base interactions energy: -369.694
where: short stacking energy: -148.136
Base-Backbone interact. energy: -0.003
local terms energy: -164.071136
where:
bonds (distance) C4'-P energy: -31.708
bonds (distance) P-C4' energy: -29.874
flat angles C4'-P-C4' energy: -31.081
flat angles P-C4'-P energy: -24.244
tors. eta vs tors. theta energy: -47.164
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -529.604222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.604222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.434291 (E_RNA)
where:
Base-Base interactions energy: -375.846
where: short stacking energy: -146.559
Base-Backbone interact. energy: -0.021
local terms energy: -154.566544
where:
bonds (distance) C4'-P energy: -27.252
bonds (distance) P-C4' energy: -27.851
flat angles C4'-P-C4' energy: -31.213
flat angles P-C4'-P energy: -23.377
tors. eta vs tors. theta energy: -44.874
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: 4, replica: 5
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -531.603617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.603617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.100042 (E_RNA)
where:
Base-Base interactions energy: -379.963
where: short stacking energy: -152.306
Base-Backbone interact. energy: -0.007
local terms energy: -152.967298
where:
bonds (distance) C4'-P energy: -24.889
bonds (distance) P-C4' energy: -28.617
flat angles C4'-P-C4' energy: -28.505
flat angles P-C4'-P energy: -21.251
tors. eta vs tors. theta energy: -49.704
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -525.015244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.015244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.260378 (E_RNA)
where:
Base-Base interactions energy: -374.871
where: short stacking energy: -145.665
Base-Backbone interact. energy: -0.001
local terms energy: -150.388538
where:
bonds (distance) C4'-P energy: -23.341
bonds (distance) P-C4' energy: -27.342
flat angles C4'-P-C4' energy: -32.239
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -47.122
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: 9
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -497.357750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.357750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.214091 (E_RNA)
where:
Base-Base interactions energy: -361.383
where: short stacking energy: -134.521
Base-Backbone interact. energy: -0.014
local terms energy: -136.817786
where:
bonds (distance) C4'-P energy: -22.189
bonds (distance) P-C4' energy: -18.686
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -21.818
tors. eta vs tors. theta energy: -43.395
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: 7, replica: 4
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -462.894020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.894020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.060891 (E_RNA)
where:
Base-Base interactions energy: -345.581
where: short stacking energy: -130.808
Base-Backbone interact. energy: 0.611
local terms energy: -119.091448
where:
bonds (distance) C4'-P energy: -19.392
bonds (distance) P-C4' energy: -20.269
flat angles C4'-P-C4' energy: -26.700
flat angles P-C4'-P energy: -17.510
tors. eta vs tors. theta energy: -35.220
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -441.130888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.130888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.481309 (E_RNA)
where:
Base-Base interactions energy: -319.377
where: short stacking energy: -112.933
Base-Backbone interact. energy: -0.026
local terms energy: -124.078175
where:
bonds (distance) C4'-P energy: -21.101
bonds (distance) P-C4' energy: -18.771
flat angles C4'-P-C4' energy: -30.843
flat angles P-C4'-P energy: -18.458
tors. eta vs tors. theta energy: -34.905
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -445.894895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.894895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.323936 (E_RNA)
where:
Base-Base interactions energy: -326.594
where: short stacking energy: -112.735
Base-Backbone interact. energy: -0.144
local terms energy: -119.586155
where:
bonds (distance) C4'-P energy: -17.022
bonds (distance) P-C4' energy: -23.792
flat angles C4'-P-C4' energy: -26.862
flat angles P-C4'-P energy: -16.611
tors. eta vs tors. theta energy: -35.300
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: 8
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -306.516873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.516873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.108036 (E_RNA)
where:
Base-Base interactions energy: -220.975
where: short stacking energy: -78.709
Base-Backbone interact. energy: 0.158
local terms energy: -95.291608
where:
bonds (distance) C4'-P energy: -26.635
bonds (distance) P-C4' energy: -23.023
flat angles C4'-P-C4' energy: -19.095
flat angles P-C4'-P energy: -8.716
tors. eta vs tors. theta energy: -17.822
Dist. restrs. and SS energy: 9.591 (S_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: 95
Temperature: 0.900000
Total energy: -550.414694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.414694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.932125 (E_RNA)
where:
Base-Base interactions energy: -393.999
where: short stacking energy: -153.273
Base-Backbone interact. energy: -0.012
local terms energy: -156.920334
where:
bonds (distance) C4'-P energy: -23.176
bonds (distance) P-C4' energy: -26.710
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -24.137
tors. eta vs tors. theta energy: -49.297
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: 2, replica: 1
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -531.137487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.137487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.371690 (E_RNA)
where:
Base-Base interactions energy: -370.854
where: short stacking energy: -140.555
Base-Backbone interact. energy: -0.157
local terms energy: -160.360690
where:
bonds (distance) C4'-P energy: -25.503
bonds (distance) P-C4' energy: -31.176
flat angles C4'-P-C4' energy: -33.593
flat angles P-C4'-P energy: -22.667
tors. eta vs tors. theta energy: -47.421
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -532.075159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.075159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.229904 (E_RNA)
where:
Base-Base interactions energy: -371.015
where: short stacking energy: -141.369
Base-Backbone interact. energy: -0.029
local terms energy: -161.185780
where:
bonds (distance) C4'-P energy: -30.747
bonds (distance) P-C4' energy: -22.406
flat angles C4'-P-C4' energy: -34.185
flat angles P-C4'-P energy: -25.510
tors. eta vs tors. theta energy: -48.338
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -512.685947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.685947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.450974 (E_RNA)
where:
Base-Base interactions energy: -353.641
where: short stacking energy: -141.854
Base-Backbone interact. energy: -0.014
local terms energy: -159.796042
where:
bonds (distance) C4'-P energy: -25.810
bonds (distance) P-C4' energy: -30.703
flat angles C4'-P-C4' energy: -31.588
flat angles P-C4'-P energy: -24.836
tors. eta vs tors. theta energy: -46.859
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: 5, replica: 5
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -511.061708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.061708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.139373 (E_RNA)
where:
Base-Base interactions energy: -373.690
where: short stacking energy: -143.849
Base-Backbone interact. energy: -0.480
local terms energy: -137.969910
where:
bonds (distance) C4'-P energy: -24.209
bonds (distance) P-C4' energy: -20.501
flat angles C4'-P-C4' energy: -24.575
flat angles P-C4'-P energy: -20.057
tors. eta vs tors. theta energy: -48.628
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -498.855927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.855927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.171392 (E_RNA)
where:
Base-Base interactions energy: -365.389
where: short stacking energy: -141.065
Base-Backbone interact. energy: -0.020
local terms energy: -133.762559
where:
bonds (distance) C4'-P energy: -19.953
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -9.771
tors. eta vs tors. theta energy: -47.404
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: 4
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -457.152585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.152585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.878900 (E_RNA)
where:
Base-Base interactions energy: -330.525
where: short stacking energy: -125.659
Base-Backbone interact. energy: -0.309
local terms energy: -129.422797
where:
bonds (distance) C4'-P energy: -24.397
bonds (distance) P-C4' energy: -22.357
flat angles C4'-P-C4' energy: -26.365
flat angles P-C4'-P energy: -19.997
tors. eta vs tors. theta energy: -36.307
Dist. restrs. and SS energy: 2.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -431.171680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.171680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.720677 (E_RNA)
where:
Base-Base interactions energy: -310.350
where: short stacking energy: -115.085
Base-Backbone interact. energy: 0.957
local terms energy: -123.672441
where:
bonds (distance) C4'-P energy: -25.637
bonds (distance) P-C4' energy: -27.205
flat angles C4'-P-C4' energy: -22.720
flat angles P-C4'-P energy: -14.910
tors. eta vs tors. theta energy: -33.201
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -438.584625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.584625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.584417 (E_RNA)
where:
Base-Base interactions energy: -321.973
where: short stacking energy: -119.186
Base-Backbone interact. energy: -0.089
local terms energy: -117.527626
where:
bonds (distance) C4'-P energy: -16.438
bonds (distance) P-C4' energy: -25.480
flat angles C4'-P-C4' energy: -24.503
flat angles P-C4'-P energy: -15.865
tors. eta vs tors. theta energy: -35.242
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -336.499085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.499085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.256920 (E_RNA)
where:
Base-Base interactions energy: -252.028
where: short stacking energy: -82.684
Base-Backbone interact. energy: -0.131
local terms energy: -87.098639
where:
bonds (distance) C4'-P energy: -22.351
bonds (distance) P-C4' energy: -16.410
flat angles C4'-P-C4' energy: -20.155
flat angles P-C4'-P energy: -12.531
tors. eta vs tors. theta energy: -15.651
Dist. restrs. and SS energy: 2.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -563.363422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.363422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.900639 (E_RNA)
where:
Base-Base interactions energy: -398.940
where: short stacking energy: -158.771
Base-Backbone interact. energy: -0.474
local terms energy: -164.556087
where:
bonds (distance) C4'-P energy: -31.430
bonds (distance) P-C4' energy: -31.782
flat angles C4'-P-C4' energy: -30.490
flat angles P-C4'-P energy: -20.117
tors. eta vs tors. theta energy: -50.736
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -547.972452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.972452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.000500 (E_RNA)
where:
Base-Base interactions energy: -384.757
where: short stacking energy: -153.223
Base-Backbone interact. energy: -0.128
local terms energy: -163.114931
where:
bonds (distance) C4'-P energy: -29.380
bonds (distance) P-C4' energy: -31.121
flat angles C4'-P-C4' energy: -30.508
flat angles P-C4'-P energy: -22.096
tors. eta vs tors. theta energy: -50.010
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -534.967659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.967659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.850286 (E_RNA)
where:
Base-Base interactions energy: -380.237
where: short stacking energy: -150.946
Base-Backbone interact. energy: -0.003
local terms energy: -156.097798
where:
bonds (distance) C4'-P energy: -22.732
bonds (distance) P-C4' energy: -29.678
flat angles C4'-P-C4' energy: -32.148
flat angles P-C4'-P energy: -22.778
tors. eta vs tors. theta energy: -48.762
Dist. restrs. and SS energy: 0.883 (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: 2
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -507.307185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.307185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.677445 (E_RNA)
where:
Base-Base interactions energy: -364.331
where: short stacking energy: -137.901
Base-Backbone interact. energy: -0.020
local terms energy: -143.326525
where:
bonds (distance) C4'-P energy: -26.185
bonds (distance) P-C4' energy: -24.994
flat angles C4'-P-C4' energy: -25.378
flat angles P-C4'-P energy: -23.226
tors. eta vs tors. theta energy: -43.543
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -519.232725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.232725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.718848 (E_RNA)
where:
Base-Base interactions energy: -365.418
where: short stacking energy: -142.225
Base-Backbone interact. energy: 0.020
local terms energy: -154.320515
where:
bonds (distance) C4'-P energy: -23.072
bonds (distance) P-C4' energy: -34.032
flat angles C4'-P-C4' energy: -29.395
flat angles P-C4'-P energy: -21.963
tors. eta vs tors. theta energy: -45.859
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: 6, replica: 9
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -488.828993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.828993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.589132 (E_RNA)
where:
Base-Base interactions energy: -353.138
where: short stacking energy: -136.073
Base-Backbone interact. energy: -0.244
local terms energy: -136.503315
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -22.286
flat angles C4'-P-C4' energy: -24.582
flat angles P-C4'-P energy: -18.829
tors. eta vs tors. theta energy: -45.441
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -463.490495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.490495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.077504 (E_RNA)
where:
Base-Base interactions energy: -335.549
where: short stacking energy: -120.275
Base-Backbone interact. energy: -1.050
local terms energy: -129.903624
where:
bonds (distance) C4'-P energy: -31.750
bonds (distance) P-C4' energy: -26.442
flat angles C4'-P-C4' energy: -21.858
flat angles P-C4'-P energy: -16.217
tors. eta vs tors. theta energy: -33.636
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -449.787289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.787289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.420693 (E_RNA)
where:
Base-Base interactions energy: -327.551
where: short stacking energy: -116.838
Base-Backbone interact. energy: -0.026
local terms energy: -122.843327
where:
bonds (distance) C4'-P energy: -23.560
bonds (distance) P-C4' energy: -25.471
flat angles C4'-P-C4' energy: -25.833
flat angles P-C4'-P energy: -13.453
tors. eta vs tors. theta energy: -34.527
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -378.994605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.994605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.069145 (E_RNA)
where:
Base-Base interactions energy: -269.798
where: short stacking energy: -92.865
Base-Backbone interact. energy: 0.359
local terms energy: -113.630575
where:
bonds (distance) C4'-P energy: -16.891
bonds (distance) P-C4' energy: -29.723
flat angles C4'-P-C4' energy: -31.621
flat angles P-C4'-P energy: -13.162
tors. eta vs tors. theta energy: -22.233
Dist. restrs. and SS energy: 4.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -406.772101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.772101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.139177 (E_RNA)
where:
Base-Base interactions energy: -295.625
where: short stacking energy: -118.522
Base-Backbone interact. energy: -1.127
local terms energy: -113.449989
where:
bonds (distance) C4'-P energy: -13.863
bonds (distance) P-C4' energy: -17.510
flat angles C4'-P-C4' energy: -19.973
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -38.151
Dist. restrs. and SS energy: 3.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -546.417805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.417805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.877524 (E_RNA)
where:
Base-Base interactions energy: -394.127
where: short stacking energy: -155.899
Base-Backbone interact. energy: -0.000
local terms energy: -152.750145
where:
bonds (distance) C4'-P energy: -24.425
bonds (distance) P-C4' energy: -24.359
flat angles C4'-P-C4' energy: -28.777
flat angles P-C4'-P energy: -25.667
tors. eta vs tors. theta energy: -49.522
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: 6
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -531.478177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.478177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.064664 (E_RNA)
where:
Base-Base interactions energy: -382.543
where: short stacking energy: -151.281
Base-Backbone interact. energy: -0.281
local terms energy: -150.000763
where:
bonds (distance) C4'-P energy: -24.197
bonds (distance) P-C4' energy: -22.978
flat angles C4'-P-C4' energy: -30.175
flat angles P-C4'-P energy: -25.274
tors. eta vs tors. theta energy: -47.376
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -535.741728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.741728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.251531 (E_RNA)
where:
Base-Base interactions energy: -375.611
where: short stacking energy: -149.668
Base-Backbone interact. energy: -0.002
local terms energy: -161.120545
where:
bonds (distance) C4'-P energy: -26.108
bonds (distance) P-C4' energy: -27.398
flat angles C4'-P-C4' energy: -30.577
flat angles P-C4'-P energy: -26.976
tors. eta vs tors. theta energy: -50.062
Dist. restrs. and SS energy: 0.510 (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: 5
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -524.418145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.418145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.903339 (E_RNA)
where:
Base-Base interactions energy: -372.948
where: short stacking energy: -138.892
Base-Backbone interact. energy: -0.356
local terms energy: -151.598824
where:
bonds (distance) C4'-P energy: -27.362
bonds (distance) P-C4' energy: -25.579
flat angles C4'-P-C4' energy: -34.636
flat angles P-C4'-P energy: -18.189
tors. eta vs tors. theta energy: -45.833
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: 5, replica: 2
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -524.060677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.060677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.279690 (E_RNA)
where:
Base-Base interactions energy: -369.780
where: short stacking energy: -138.341
Base-Backbone interact. energy: -0.001
local terms energy: -154.498917
where:
bonds (distance) C4'-P energy: -27.012
bonds (distance) P-C4' energy: -31.815
flat angles C4'-P-C4' energy: -27.022
flat angles P-C4'-P energy: -18.941
tors. eta vs tors. theta energy: -49.708
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -496.011030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.011030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.224729 (E_RNA)
where:
Base-Base interactions energy: -349.004
where: short stacking energy: -137.726
Base-Backbone interact. energy: 1.437
local terms energy: -148.657455
where:
bonds (distance) C4'-P energy: -24.915
bonds (distance) P-C4' energy: -28.359
flat angles C4'-P-C4' energy: -28.204
flat angles P-C4'-P energy: -25.651
tors. eta vs tors. theta energy: -41.529
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: 7
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -452.837280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.837280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.349087 (E_RNA)
where:
Base-Base interactions energy: -334.059
where: short stacking energy: -126.322
Base-Backbone interact. energy: 0.318
local terms energy: -121.608026
where:
bonds (distance) C4'-P energy: -16.049
bonds (distance) P-C4' energy: -27.113
flat angles C4'-P-C4' energy: -25.559
flat angles P-C4'-P energy: -14.223
tors. eta vs tors. theta energy: -38.664
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: 8, replica: 4
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -447.220049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.220049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.253755 (E_RNA)
where:
Base-Base interactions energy: -326.930
where: short stacking energy: -120.346
Base-Backbone interact. energy: -0.057
local terms energy: -121.266708
where:
bonds (distance) C4'-P energy: -23.659
bonds (distance) P-C4' energy: -22.419
flat angles C4'-P-C4' energy: -25.684
flat angles P-C4'-P energy: -13.756
tors. eta vs tors. theta energy: -35.748
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -385.187640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.187640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.858550 (E_RNA)
where:
Base-Base interactions energy: -282.500
where: short stacking energy: -88.434
Base-Backbone interact. energy: 0.999
local terms energy: -110.357128
where:
bonds (distance) C4'-P energy: -25.989
bonds (distance) P-C4' energy: -21.708
flat angles C4'-P-C4' energy: -24.554
flat angles P-C4'-P energy: -16.315
tors. eta vs tors. theta energy: -21.791
Dist. restrs. and SS energy: 6.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -466.267243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.267243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.866508 (E_RNA)
where:
Base-Base interactions energy: -343.485
where: short stacking energy: -126.401
Base-Backbone interact. energy: -0.005
local terms energy: -123.376393
where:
bonds (distance) C4'-P energy: -19.170
bonds (distance) P-C4' energy: -24.020
flat angles C4'-P-C4' energy: -27.061
flat angles P-C4'-P energy: -12.699
tors. eta vs tors. theta energy: -40.427
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: 1, replica: 1
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -545.334316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.334316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.383105 (E_RNA)
where:
Base-Base interactions energy: -384.195
where: short stacking energy: -146.254
Base-Backbone interact. energy: -0.003
local terms energy: -161.185512
where:
bonds (distance) C4'-P energy: -27.852
bonds (distance) P-C4' energy: -28.644
flat angles C4'-P-C4' energy: -34.126
flat angles P-C4'-P energy: -22.607
tors. eta vs tors. theta energy: -47.957
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -535.966344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.966344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.130326 (E_RNA)
where:
Base-Base interactions energy: -375.383
where: short stacking energy: -147.151
Base-Backbone interact. energy: -0.465
local terms energy: -160.922928
where:
bonds (distance) C4'-P energy: -30.040
bonds (distance) P-C4' energy: -25.475
flat angles C4'-P-C4' energy: -30.959
flat angles P-C4'-P energy: -24.274
tors. eta vs tors. theta energy: -50.175
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -529.098987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.098987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.482852 (E_RNA)
where:
Base-Base interactions energy: -378.655
where: short stacking energy: -144.001
Base-Backbone interact. energy: -0.031
local terms energy: -150.796724
where:
bonds (distance) C4'-P energy: -28.758
bonds (distance) P-C4' energy: -20.606
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -25.124
tors. eta vs tors. theta energy: -43.510
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -530.752147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.752147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.754148 (E_RNA)
where:
Base-Base interactions energy: -377.291
where: short stacking energy: -148.030
Base-Backbone interact. energy: -0.002
local terms energy: -154.460860
where:
bonds (distance) C4'-P energy: -32.015
bonds (distance) P-C4' energy: -13.880
flat angles C4'-P-C4' energy: -36.110
flat angles P-C4'-P energy: -24.471
tors. eta vs tors. theta energy: -47.985
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: 5, replica: 2
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -505.668643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.668643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.876522 (E_RNA)
where:
Base-Base interactions energy: -356.368
where: short stacking energy: -131.763
Base-Backbone interact. energy: -0.080
local terms energy: -149.428737
where:
bonds (distance) C4'-P energy: -23.434
bonds (distance) P-C4' energy: -29.580
flat angles C4'-P-C4' energy: -33.108
flat angles P-C4'-P energy: -17.924
tors. eta vs tors. theta energy: -45.382
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: 9
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -488.495044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.495044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.641538 (E_RNA)
where:
Base-Base interactions energy: -346.012
where: short stacking energy: -136.066
Base-Backbone interact. energy: -0.647
local terms energy: -143.982861
where:
bonds (distance) C4'-P energy: -32.350
bonds (distance) P-C4' energy: -21.858
flat angles C4'-P-C4' energy: -24.951
flat angles P-C4'-P energy: -19.678
tors. eta vs tors. theta energy: -45.147
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -463.610398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.610398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.123533 (E_RNA)
where:
Base-Base interactions energy: -344.733
where: short stacking energy: -125.924
Base-Backbone interact. energy: -0.039
local terms energy: -119.351542
where:
bonds (distance) C4'-P energy: -19.743
bonds (distance) P-C4' energy: -29.613
flat angles C4'-P-C4' energy: -28.857
flat angles P-C4'-P energy: -9.627
tors. eta vs tors. theta energy: -31.511
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: 7
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -455.742498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.742498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.094787 (E_RNA)
where:
Base-Base interactions energy: -333.519
where: short stacking energy: -119.684
Base-Backbone interact. energy: 0.456
local terms energy: -124.087560
where:
bonds (distance) C4'-P energy: -16.984
bonds (distance) P-C4' energy: -25.343
flat angles C4'-P-C4' energy: -24.269
flat angles P-C4'-P energy: -20.463
tors. eta vs tors. theta energy: -37.028
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -468.581269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.581269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.185761 (E_RNA)
where:
Base-Base interactions energy: -338.509
where: short stacking energy: -122.480
Base-Backbone interact. energy: -0.009
local terms energy: -131.058778
where:
bonds (distance) C4'-P energy: -20.124
bonds (distance) P-C4' energy: -20.787
flat angles C4'-P-C4' energy: -28.693
flat angles P-C4'-P energy: -17.743
tors. eta vs tors. theta energy: -43.711
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -351.278021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.278021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.074425 (E_RNA)
where:
Base-Base interactions energy: -259.233
where: short stacking energy: -88.561
Base-Backbone interact. energy: 4.542
local terms energy: -100.383002
where:
bonds (distance) C4'-P energy: -18.444
bonds (distance) P-C4' energy: -29.154
flat angles C4'-P-C4' energy: -18.925
flat angles P-C4'-P energy: -12.116
tors. eta vs tors. theta energy: -21.743
Dist. restrs. and SS energy: 3.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -559.082329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.082329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.410536 (E_RNA)
where:
Base-Base interactions energy: -391.144
where: short stacking energy: -156.264
Base-Backbone interact. energy: -0.290
local terms energy: -168.001442
where:
bonds (distance) C4'-P energy: -29.866
bonds (distance) P-C4' energy: -33.159
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -52.031
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -536.525844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.525844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.141369 (E_RNA)
where:
Base-Base interactions energy: -375.742
where: short stacking energy: -148.576
Base-Backbone interact. energy: -0.002
local terms energy: -161.396875
where:
bonds (distance) C4'-P energy: -29.190
bonds (distance) P-C4' energy: -31.043
flat angles C4'-P-C4' energy: -31.373
flat angles P-C4'-P energy: -20.976
tors. eta vs tors. theta energy: -48.815
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -515.285814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.285814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.635499 (E_RNA)
where:
Base-Base interactions energy: -369.416
where: short stacking energy: -139.415
Base-Backbone interact. energy: -0.044
local terms energy: -146.175264
where:
bonds (distance) C4'-P energy: -23.390
bonds (distance) P-C4' energy: -24.396
flat angles C4'-P-C4' energy: -30.821
flat angles P-C4'-P energy: -26.026
tors. eta vs tors. theta energy: -41.543
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: 4, replica: 5
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -522.618948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.618948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.142205 (E_RNA)
where:
Base-Base interactions energy: -383.245
where: short stacking energy: -141.670
Base-Backbone interact. energy: -0.007
local terms energy: -139.889956
where:
bonds (distance) C4'-P energy: -23.241
bonds (distance) P-C4' energy: -27.136
flat angles C4'-P-C4' energy: -26.473
flat angles P-C4'-P energy: -17.813
tors. eta vs tors. theta energy: -45.227
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: 5, replica: 2
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -501.866711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.866711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.022452 (E_RNA)
where:
Base-Base interactions energy: -359.916
where: short stacking energy: -137.444
Base-Backbone interact. energy: -0.055
local terms energy: -142.051808
where:
bonds (distance) C4'-P energy: -30.818
bonds (distance) P-C4' energy: -15.317
flat angles C4'-P-C4' energy: -28.844
flat angles P-C4'-P energy: -25.446
tors. eta vs tors. theta energy: -41.626
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: 99
Temperature: 1.150000
Total energy: -468.489263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.489263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.065513 (E_RNA)
where:
Base-Base interactions energy: -335.635
where: short stacking energy: -127.527
Base-Backbone interact. energy: 2.657
local terms energy: -136.087132
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -28.042
flat angles C4'-P-C4' energy: -26.195
flat angles P-C4'-P energy: -18.936
tors. eta vs tors. theta energy: -34.324
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -485.457419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.457419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.993198 (E_RNA)
where:
Base-Base interactions energy: -354.271
where: short stacking energy: -140.360
Base-Backbone interact. energy: -0.331
local terms energy: -131.390816
where:
bonds (distance) C4'-P energy: -17.855
bonds (distance) P-C4' energy: -20.742
flat angles C4'-P-C4' energy: -28.686
flat angles P-C4'-P energy: -18.389
tors. eta vs tors. theta energy: -45.719
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -478.383128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.383128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.262652 (E_RNA)
where:
Base-Base interactions energy: -342.904
where: short stacking energy: -140.038
Base-Backbone interact. energy: -0.022
local terms energy: -136.336293
where:
bonds (distance) C4'-P energy: -29.528
bonds (distance) P-C4' energy: -18.367
flat angles C4'-P-C4' energy: -27.857
flat angles P-C4'-P energy: -14.999
tors. eta vs tors. theta energy: -45.585
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -459.964909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.964909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.979813 (E_RNA)
where:
Base-Base interactions energy: -320.326
where: short stacking energy: -112.465
Base-Backbone interact. energy: -0.258
local terms energy: -140.395485
where:
bonds (distance) C4'-P energy: -29.327
bonds (distance) P-C4' energy: -31.815
flat angles C4'-P-C4' energy: -26.955
flat angles P-C4'-P energy: -15.852
tors. eta vs tors. theta energy: -36.447
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -333.108267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.108267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.031804 (E_RNA)
where:
Base-Base interactions energy: -235.832
where: short stacking energy: -84.189
Base-Backbone interact. energy: -0.443
local terms energy: -100.756812
where:
bonds (distance) C4'-P energy: -22.018
bonds (distance) P-C4' energy: -22.501
flat angles C4'-P-C4' energy: -29.930
flat angles P-C4'-P energy: -6.340
tors. eta vs tors. theta energy: -19.968
Dist. restrs. and SS energy: 3.924 (S_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: 100
Temperature: 0.900000
Total energy: -543.667455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.667455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.403155 (E_RNA)
where:
Base-Base interactions energy: -373.496
where: short stacking energy: -153.190
Base-Backbone interact. energy: -0.002
local terms energy: -171.072124
where:
bonds (distance) C4'-P energy: -28.188
bonds (distance) P-C4' energy: -30.927
flat angles C4'-P-C4' energy: -34.731
flat angles P-C4'-P energy: -26.410
tors. eta vs tors. theta energy: -50.815
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -545.889711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.889711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.093431 (E_RNA)
where:
Base-Base interactions energy: -381.507
where: short stacking energy: -149.421
Base-Backbone interact. energy: -0.014
local terms energy: -164.572628
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -29.287
flat angles C4'-P-C4' energy: -30.273
flat angles P-C4'-P energy: -26.014
tors. eta vs tors. theta energy: -50.611
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: 3, replica: 3
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -518.277262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.277262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.870731 (E_RNA)
where:
Base-Base interactions energy: -378.174
where: short stacking energy: -148.399
Base-Backbone interact. energy: -0.003
local terms energy: -140.693910
where:
bonds (distance) C4'-P energy: -25.229
bonds (distance) P-C4' energy: -27.797
flat angles C4'-P-C4' energy: -30.124
flat angles P-C4'-P energy: -12.941
tors. eta vs tors. theta energy: -44.603
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: 5
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -529.412354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.412354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.014225 (E_RNA)
where:
Base-Base interactions energy: -383.888
where: short stacking energy: -152.193
Base-Backbone interact. energy: -0.003
local terms energy: -147.475719
where:
bonds (distance) C4'-P energy: -17.936
bonds (distance) P-C4' energy: -24.120
flat angles C4'-P-C4' energy: -32.648
flat angles P-C4'-P energy: -21.676
tors. eta vs tors. theta energy: -51.096
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -493.284545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.284545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.589206 (E_RNA)
where:
Base-Base interactions energy: -356.358
where: short stacking energy: -143.779
Base-Backbone interact. energy: -0.006
local terms energy: -137.225051
where:
bonds (distance) C4'-P energy: -21.196
bonds (distance) P-C4' energy: -18.994
flat angles C4'-P-C4' energy: -28.149
flat angles P-C4'-P energy: -23.886
tors. eta vs tors. theta energy: -45.000
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -464.082339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.082339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.164695 (E_RNA)
where:
Base-Base interactions energy: -335.190
where: short stacking energy: -121.089
Base-Backbone interact. energy: -0.350
local terms energy: -133.624636
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -27.129
flat angles C4'-P-C4' energy: -29.569
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -32.116
Dist. restrs. and SS energy: 5.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -482.242621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.242621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.084096 (E_RNA)
where:
Base-Base interactions energy: -341.045
where: short stacking energy: -126.930
Base-Backbone interact. energy: -0.037
local terms energy: -142.001632
where:
bonds (distance) C4'-P energy: -27.273
bonds (distance) P-C4' energy: -26.669
flat angles C4'-P-C4' energy: -23.305
flat angles P-C4'-P energy: -17.853
tors. eta vs tors. theta energy: -46.901
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: 8, replica: 9
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -471.863757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.863757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.306005 (E_RNA)
where:
Base-Base interactions energy: -334.699
where: short stacking energy: -122.051
Base-Backbone interact. energy: -0.018
local terms energy: -137.589180
where:
bonds (distance) C4'-P energy: -27.526
bonds (distance) P-C4' energy: -27.104
flat angles C4'-P-C4' energy: -23.627
flat angles P-C4'-P energy: -17.240
tors. eta vs tors. theta energy: -42.092
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: 7
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -436.145653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.145653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.883143 (E_RNA)
where:
Base-Base interactions energy: -324.355
where: short stacking energy: -118.771
Base-Backbone interact. energy: -0.121
local terms energy: -113.407704
where:
bonds (distance) C4'-P energy: -20.406
bonds (distance) P-C4' energy: -25.247
flat angles C4'-P-C4' energy: -26.528
flat angles P-C4'-P energy: -10.435
tors. eta vs tors. theta energy: -30.792
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -330.586664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.586664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.530928 (E_RNA)
where:
Base-Base interactions energy: -245.102
where: short stacking energy: -76.004
Base-Backbone interact. energy: 0.400
local terms energy: -90.828803
where:
bonds (distance) C4'-P energy: -15.004
bonds (distance) P-C4' energy: -24.906
flat angles C4'-P-C4' energy: -23.854
flat angles P-C4'-P energy: -8.199
tors. eta vs tors. theta energy: -18.865
Dist. restrs. and SS energy: 4.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -545.091412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.091412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.098317 (E_RNA)
where:
Base-Base interactions energy: -384.423
where: short stacking energy: -152.422
Base-Backbone interact. energy: -0.000
local terms energy: -161.674860
where:
bonds (distance) C4'-P energy: -27.145
bonds (distance) P-C4' energy: -31.071
flat angles C4'-P-C4' energy: -31.797
flat angles P-C4'-P energy: -23.697
tors. eta vs tors. theta energy: -47.965
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -553.036901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.036901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.286185 (E_RNA)
where:
Base-Base interactions energy: -384.720
where: short stacking energy: -156.730
Base-Backbone interact. energy: -0.212
local terms energy: -168.354447
where:
bonds (distance) C4'-P energy: -32.338
bonds (distance) P-C4' energy: -27.887
flat angles C4'-P-C4' energy: -34.590
flat angles P-C4'-P energy: -25.044
tors. eta vs tors. theta energy: -48.496
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -528.592316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.592316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.951907 (E_RNA)
where:
Base-Base interactions energy: -373.775
where: short stacking energy: -141.850
Base-Backbone interact. energy: -0.006
local terms energy: -155.170528
where:
bonds (distance) C4'-P energy: -26.079
bonds (distance) P-C4' energy: -29.165
flat angles C4'-P-C4' energy: -31.544
flat angles P-C4'-P energy: -19.094
tors. eta vs tors. theta energy: -49.288
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: 2
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -498.478000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.478000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.661192 (E_RNA)
where:
Base-Base interactions energy: -354.300
where: short stacking energy: -136.660
Base-Backbone interact. energy: -0.016
local terms energy: -144.345572
where:
bonds (distance) C4'-P energy: -27.821
bonds (distance) P-C4' energy: -25.678
flat angles C4'-P-C4' energy: -28.718
flat angles P-C4'-P energy: -21.327
tors. eta vs tors. theta energy: -40.801
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -511.039755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.039755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.377910 (E_RNA)
where:
Base-Base interactions energy: -361.024
where: short stacking energy: -136.568
Base-Backbone interact. energy: -0.046
local terms energy: -150.307230
where:
bonds (distance) C4'-P energy: -26.640
bonds (distance) P-C4' energy: -24.321
flat angles C4'-P-C4' energy: -30.931
flat angles P-C4'-P energy: -22.724
tors. eta vs tors. theta energy: -45.691
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: 6, replica: 4
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -474.112022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.112022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.666253 (E_RNA)
where:
Base-Base interactions energy: -347.319
where: short stacking energy: -126.571
Base-Backbone interact. energy: -0.329
local terms energy: -127.018393
where:
bonds (distance) C4'-P energy: -22.500
bonds (distance) P-C4' energy: -19.824
flat angles C4'-P-C4' energy: -29.618
flat angles P-C4'-P energy: -16.863
tors. eta vs tors. theta energy: -38.214
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: 10
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -489.615772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.615772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.144212 (E_RNA)
where:
Base-Base interactions energy: -340.395
where: short stacking energy: -127.658
Base-Backbone interact. energy: -0.498
local terms energy: -149.250575
where:
bonds (distance) C4'-P energy: -23.583
bonds (distance) P-C4' energy: -27.971
flat angles C4'-P-C4' energy: -31.137
flat angles P-C4'-P energy: -23.489
tors. eta vs tors. theta energy: -43.071
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: 9
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -469.802772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.802772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.975976 (E_RNA)
where:
Base-Base interactions energy: -348.708
where: short stacking energy: -133.477
Base-Backbone interact. energy: -0.072
local terms energy: -121.195796
where:
bonds (distance) C4'-P energy: -20.153
bonds (distance) P-C4' energy: -21.289
flat angles C4'-P-C4' energy: -23.107
flat angles P-C4'-P energy: -15.378
tors. eta vs tors. theta energy: -41.270
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -451.184879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.184879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.840931 (E_RNA)
where:
Base-Base interactions energy: -326.569
where: short stacking energy: -115.912
Base-Backbone interact. energy: 3.855
local terms energy: -129.127191
where:
bonds (distance) C4'-P energy: -23.552
bonds (distance) P-C4' energy: -27.030
flat angles C4'-P-C4' energy: -27.445
flat angles P-C4'-P energy: -13.452
tors. eta vs tors. theta energy: -37.648
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: 10, replica: 8
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -322.591189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.591189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.918550 (E_RNA)
where:
Base-Base interactions energy: -220.162
where: short stacking energy: -72.392
Base-Backbone interact. energy: 0.315
local terms energy: -115.071483
where:
bonds (distance) C4'-P energy: -23.090
bonds (distance) P-C4' energy: -22.014
flat angles C4'-P-C4' energy: -30.668
flat angles P-C4'-P energy: -19.468
tors. eta vs tors. theta energy: -19.832
Dist. restrs. and SS energy: 12.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -544.714085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.714085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.487284 (E_RNA)
where:
Base-Base interactions energy: -385.246
where: short stacking energy: -154.977
Base-Backbone interact. energy: -0.510
local terms energy: -159.731780
where:
bonds (distance) C4'-P energy: -27.233
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -33.885
flat angles P-C4'-P energy: -19.708
tors. eta vs tors. theta energy: -49.330
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -538.421639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.421639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.629300 (E_RNA)
where:
Base-Base interactions energy: -384.829
where: short stacking energy: -150.273
Base-Backbone interact. energy: -0.001
local terms energy: -153.799414
where:
bonds (distance) C4'-P energy: -18.513
bonds (distance) P-C4' energy: -30.101
flat angles C4'-P-C4' energy: -33.297
flat angles P-C4'-P energy: -25.704
tors. eta vs tors. theta energy: -46.185
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: 1
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -528.245416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.245416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.401030 (E_RNA)
where:
Base-Base interactions energy: -367.713
where: short stacking energy: -137.173
Base-Backbone interact. energy: -1.684
local terms energy: -159.004378
where:
bonds (distance) C4'-P energy: -30.814
bonds (distance) P-C4' energy: -29.151
flat angles C4'-P-C4' energy: -34.737
flat angles P-C4'-P energy: -22.528
tors. eta vs tors. theta energy: -41.774
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -516.583018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.583018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.121169 (E_RNA)
where:
Base-Base interactions energy: -361.455
where: short stacking energy: -137.985
Base-Backbone interact. energy: -0.001
local terms energy: -155.664627
where:
bonds (distance) C4'-P energy: -25.052
bonds (distance) P-C4' energy: -23.438
flat angles C4'-P-C4' energy: -35.668
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -49.145
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: 5, replica: 4
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -487.896726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.896726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.919375 (E_RNA)
where:
Base-Base interactions energy: -349.039
where: short stacking energy: -132.483
Base-Backbone interact. energy: -0.797
local terms energy: -139.083047
where:
bonds (distance) C4'-P energy: -25.201
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -26.790
flat angles P-C4'-P energy: -22.351
tors. eta vs tors. theta energy: -38.118
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -515.913885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.913885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.977096 (E_RNA)
where:
Base-Base interactions energy: -358.372
where: short stacking energy: -134.387
Base-Backbone interact. energy: -0.030
local terms energy: -158.224281
where:
bonds (distance) C4'-P energy: -26.561
bonds (distance) P-C4' energy: -28.485
flat angles C4'-P-C4' energy: -31.886
flat angles P-C4'-P energy: -25.943
tors. eta vs tors. theta energy: -45.349
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -488.468703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.468703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.255356 (E_RNA)
where:
Base-Base interactions energy: -343.027
where: short stacking energy: -133.528
Base-Backbone interact. energy: -0.002
local terms energy: -146.226692
where:
bonds (distance) C4'-P energy: -24.170
bonds (distance) P-C4' energy: -28.805
flat angles C4'-P-C4' energy: -23.375
flat angles P-C4'-P energy: -25.970
tors. eta vs tors. theta energy: -43.907
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -471.536804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.536804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.389896 (E_RNA)
where:
Base-Base interactions energy: -330.911
where: short stacking energy: -128.948
Base-Backbone interact. energy: -0.004
local terms energy: -141.475400
where:
bonds (distance) C4'-P energy: -22.799
bonds (distance) P-C4' energy: -25.833
flat angles C4'-P-C4' energy: -24.191
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -46.624
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -449.942178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.942178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.783442 (E_RNA)
where:
Base-Base interactions energy: -328.558
where: short stacking energy: -116.679
Base-Backbone interact. energy: 0.871
local terms energy: -125.096530
where:
bonds (distance) C4'-P energy: -19.916
bonds (distance) P-C4' energy: -26.211
flat angles C4'-P-C4' energy: -25.545
flat angles P-C4'-P energy: -14.945
tors. eta vs tors. theta energy: -38.479
Dist. restrs. and SS energy: 2.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -337.608663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.608663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.088971 (E_RNA)
where:
Base-Base interactions energy: -229.940
where: short stacking energy: -76.081
Base-Backbone interact. energy: 1.984
local terms energy: -115.133107
where:
bonds (distance) C4'-P energy: -21.225
bonds (distance) P-C4' energy: -23.940
flat angles C4'-P-C4' energy: -23.904
flat angles P-C4'-P energy: -17.834
tors. eta vs tors. theta energy: -28.230
Dist. restrs. and SS energy: 5.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -549.141083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.141083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.826518 (E_RNA)
where:
Base-Base interactions energy: -387.190
where: short stacking energy: -152.576
Base-Backbone interact. energy: -0.274
local terms energy: -162.361795
where:
bonds (distance) C4'-P energy: -28.700
bonds (distance) P-C4' energy: -21.910
flat angles C4'-P-C4' energy: -34.746
flat angles P-C4'-P energy: -27.298
tors. eta vs tors. theta energy: -49.708
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: 2, replica: 1
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -533.705961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.705961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.976553 (E_RNA)
where:
Base-Base interactions energy: -383.539
where: short stacking energy: -155.963
Base-Backbone interact. energy: -0.020
local terms energy: -150.417489
where:
bonds (distance) C4'-P energy: -19.043
bonds (distance) P-C4' energy: -29.036
flat angles C4'-P-C4' energy: -32.340
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -49.336
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -544.953566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.953566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.323212 (E_RNA)
where:
Base-Base interactions energy: -383.160
where: short stacking energy: -150.244
Base-Backbone interact. energy: -0.441
local terms energy: -161.722851
where:
bonds (distance) C4'-P energy: -27.864
bonds (distance) P-C4' energy: -24.100
flat angles C4'-P-C4' energy: -33.385
flat angles P-C4'-P energy: -25.055
tors. eta vs tors. theta energy: -51.319
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -520.895862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.895862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.660055 (E_RNA)
where:
Base-Base interactions energy: -365.828
where: short stacking energy: -147.876
Base-Backbone interact. energy: -0.042
local terms energy: -155.986038
where:
bonds (distance) C4'-P energy: -23.519
bonds (distance) P-C4' energy: -31.924
flat angles C4'-P-C4' energy: -31.282
flat angles P-C4'-P energy: -21.757
tors. eta vs tors. theta energy: -47.504
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -478.207898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.207898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.367869 (E_RNA)
where:
Base-Base interactions energy: -350.155
where: short stacking energy: -124.463
Base-Backbone interact. energy: -0.130
local terms energy: -129.082097
where:
bonds (distance) C4'-P energy: -18.279
bonds (distance) P-C4' energy: -26.271
flat angles C4'-P-C4' energy: -24.776
flat angles P-C4'-P energy: -20.396
tors. eta vs tors. theta energy: -39.359
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -510.834735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.834735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.356933 (E_RNA)
where:
Base-Base interactions energy: -362.341
where: short stacking energy: -140.225
Base-Backbone interact. energy: -0.002
local terms energy: -149.665067
where:
bonds (distance) C4'-P energy: -28.310
bonds (distance) P-C4' energy: -27.892
flat angles C4'-P-C4' energy: -30.708
flat angles P-C4'-P energy: -17.031
tors. eta vs tors. theta energy: -45.725
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -486.535374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.535374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.731490 (E_RNA)
where:
Base-Base interactions energy: -357.410
where: short stacking energy: -137.172
Base-Backbone interact. energy: -0.170
local terms energy: -129.151611
where:
bonds (distance) C4'-P energy: -18.005
bonds (distance) P-C4' energy: -24.918
flat angles C4'-P-C4' energy: -25.174
flat angles P-C4'-P energy: -21.335
tors. eta vs tors. theta energy: -39.718
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: 103
Temperature: 1.250000
Total energy: -492.540614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.540614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.165656 (E_RNA)
where:
Base-Base interactions energy: -355.417
where: short stacking energy: -134.273
Base-Backbone interact. energy: -0.252
local terms energy: -138.090297
where:
bonds (distance) C4'-P energy: -22.466
bonds (distance) P-C4' energy: -27.231
flat angles C4'-P-C4' energy: -28.712
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -39.021
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -429.003906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.003906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.220543 (E_RNA)
where:
Base-Base interactions energy: -326.091
where: short stacking energy: -113.156
Base-Backbone interact. energy: 3.124
local terms energy: -108.253965
where:
bonds (distance) C4'-P energy: -20.240
bonds (distance) P-C4' energy: -18.308
flat angles C4'-P-C4' energy: -20.706
flat angles P-C4'-P energy: -18.496
tors. eta vs tors. theta energy: -30.504
Dist. restrs. and SS energy: 2.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -338.768484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.768484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.258258 (E_RNA)
where:
Base-Base interactions energy: -238.581
where: short stacking energy: -78.933
Base-Backbone interact. energy: 0.704
local terms energy: -105.381896
where:
bonds (distance) C4'-P energy: -23.275
bonds (distance) P-C4' energy: -23.889
flat angles C4'-P-C4' energy: -26.908
flat angles P-C4'-P energy: -12.914
tors. eta vs tors. theta energy: -18.396
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: 3
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -538.387592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.387592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.445780 (E_RNA)
where:
Base-Base interactions energy: -382.485
where: short stacking energy: -151.714
Base-Backbone interact. energy: -0.004
local terms energy: -155.956279
where:
bonds (distance) C4'-P energy: -23.461
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -29.969
flat angles P-C4'-P energy: -27.647
tors. eta vs tors. theta energy: -47.068
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: 1
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -537.851199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.851199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.034230 (E_RNA)
where:
Base-Base interactions energy: -377.232
where: short stacking energy: -148.091
Base-Backbone interact. energy: -0.002
local terms energy: -162.163270
where:
bonds (distance) C4'-P energy: -26.747
bonds (distance) P-C4' energy: -29.699
flat angles C4'-P-C4' energy: -33.094
flat angles P-C4'-P energy: -23.111
tors. eta vs tors. theta energy: -49.512
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -530.879284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.879284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.416062 (E_RNA)
where:
Base-Base interactions energy: -379.194
where: short stacking energy: -145.821
Base-Backbone interact. energy: -0.069
local terms energy: -152.153320
where:
bonds (distance) C4'-P energy: -25.531
bonds (distance) P-C4' energy: -29.404
flat angles C4'-P-C4' energy: -30.823
flat angles P-C4'-P energy: -20.236
tors. eta vs tors. theta energy: -46.159
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: 4, replica: 6
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -534.486661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.486661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.569801 (E_RNA)
where:
Base-Base interactions energy: -376.962
where: short stacking energy: -141.702
Base-Backbone interact. energy: -0.002
local terms energy: -157.605803
where:
bonds (distance) C4'-P energy: -25.853
bonds (distance) P-C4' energy: -30.167
flat angles C4'-P-C4' energy: -31.981
flat angles P-C4'-P energy: -23.618
tors. eta vs tors. theta energy: -45.986
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: 5, replica: 5
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -519.356243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.356243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.652541 (E_RNA)
where:
Base-Base interactions energy: -370.153
where: short stacking energy: -142.415
Base-Backbone interact. energy: -0.024
local terms energy: -149.475288
where:
bonds (distance) C4'-P energy: -20.001
bonds (distance) P-C4' energy: -25.752
flat angles C4'-P-C4' energy: -29.839
flat angles P-C4'-P energy: -24.869
tors. eta vs tors. theta energy: -49.013
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: 6, replica: 4
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -466.127449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.127449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.663973 (E_RNA)
where:
Base-Base interactions energy: -336.509
where: short stacking energy: -122.859
Base-Backbone interact. energy: 0.032
local terms energy: -131.382533
where:
bonds (distance) C4'-P energy: -21.842
bonds (distance) P-C4' energy: -29.211
flat angles C4'-P-C4' energy: -26.129
flat angles P-C4'-P energy: -22.320
tors. eta vs tors. theta energy: -31.882
Dist. restrs. and SS energy: 1.537 (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: 9
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -491.209391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.209391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.241650 (E_RNA)
where:
Base-Base interactions energy: -349.997
where: short stacking energy: -124.325
Base-Backbone interact. energy: -0.014
local terms energy: -141.230703
where:
bonds (distance) C4'-P energy: -20.829
bonds (distance) P-C4' energy: -29.027
flat angles C4'-P-C4' energy: -32.515
flat angles P-C4'-P energy: -16.642
tors. eta vs tors. theta energy: -42.218
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -474.453436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.453436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.968315 (E_RNA)
where:
Base-Base interactions energy: -341.364
where: short stacking energy: -128.744
Base-Backbone interact. energy: -0.556
local terms energy: -133.472273
where:
bonds (distance) C4'-P energy: -16.743
bonds (distance) P-C4' energy: -24.801
flat angles C4'-P-C4' energy: -29.630
flat angles P-C4'-P energy: -18.882
tors. eta vs tors. theta energy: -43.416
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -446.635903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.635903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.512927 (E_RNA)
where:
Base-Base interactions energy: -323.304
where: short stacking energy: -118.940
Base-Backbone interact. energy: 6.229
local terms energy: -130.437678
where:
bonds (distance) C4'-P energy: -27.649
bonds (distance) P-C4' energy: -28.887
flat angles C4'-P-C4' energy: -25.425
flat angles P-C4'-P energy: -16.621
tors. eta vs tors. theta energy: -31.856
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -349.565701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.565701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.880615 (E_RNA)
where:
Base-Base interactions energy: -260.006
where: short stacking energy: -88.749
Base-Backbone interact. energy: 12.917
local terms energy: -108.791602
where:
bonds (distance) C4'-P energy: -21.303
bonds (distance) P-C4' energy: -25.935
flat angles C4'-P-C4' energy: -20.576
flat angles P-C4'-P energy: -15.783
tors. eta vs tors. theta energy: -25.195
Dist. restrs. and SS energy: 6.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -550.074442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.074442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.187533 (E_RNA)
where:
Base-Base interactions energy: -382.942
where: short stacking energy: -153.584
Base-Backbone interact. energy: -0.005
local terms energy: -167.240404
where:
bonds (distance) C4'-P energy: -33.101
bonds (distance) P-C4' energy: -31.460
flat angles C4'-P-C4' energy: -32.952
flat angles P-C4'-P energy: -23.346
tors. eta vs tors. theta energy: -46.381
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: 2
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -546.374479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.374479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.762477 (E_RNA)
where:
Base-Base interactions energy: -383.556
where: short stacking energy: -150.922
Base-Backbone interact. energy: -0.007
local terms energy: -163.199339
where:
bonds (distance) C4'-P energy: -24.665
bonds (distance) P-C4' energy: -30.338
flat angles C4'-P-C4' energy: -32.107
flat angles P-C4'-P energy: -25.646
tors. eta vs tors. theta energy: -50.444
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -526.148309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.148309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.535956 (E_RNA)
where:
Base-Base interactions energy: -367.472
where: short stacking energy: -140.579
Base-Backbone interact. energy: -0.295
local terms energy: -158.768719
where:
bonds (distance) C4'-P energy: -28.896
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -32.143
flat angles P-C4'-P energy: -24.353
tors. eta vs tors. theta energy: -47.198
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -515.358848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.358848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.040465 (E_RNA)
where:
Base-Base interactions energy: -370.832
where: short stacking energy: -151.676
Base-Backbone interact. energy: 0.027
local terms energy: -147.139133
where:
bonds (distance) C4'-P energy: -24.131
bonds (distance) P-C4' energy: -19.371
flat angles C4'-P-C4' energy: -34.296
flat angles P-C4'-P energy: -21.450
tors. eta vs tors. theta energy: -47.891
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -526.983382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.983382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.225672 (E_RNA)
where:
Base-Base interactions energy: -372.123
where: short stacking energy: -144.527
Base-Backbone interact. energy: -0.408
local terms energy: -154.694510
where:
bonds (distance) C4'-P energy: -24.439
bonds (distance) P-C4' energy: -31.007
flat angles C4'-P-C4' energy: -27.053
flat angles P-C4'-P energy: -22.446
tors. eta vs tors. theta energy: -49.749
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: 6, replica: 9
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -502.944481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.944481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.688304 (E_RNA)
where:
Base-Base interactions energy: -353.205
where: short stacking energy: -133.422
Base-Backbone interact. energy: -0.012
local terms energy: -151.470771
where:
bonds (distance) C4'-P energy: -27.289
bonds (distance) P-C4' energy: -27.486
flat angles C4'-P-C4' energy: -27.546
flat angles P-C4'-P energy: -24.344
tors. eta vs tors. theta energy: -44.806
Dist. restrs. and SS energy: 1.744 (S_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: 105
Temperature: 1.200000
Total energy: -469.231563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.231563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.611707 (E_RNA)
where:
Base-Base interactions energy: -336.110
where: short stacking energy: -124.971
Base-Backbone interact. energy: 0.871
local terms energy: -135.373046
where:
bonds (distance) C4'-P energy: -27.830
bonds (distance) P-C4' energy: -24.790
flat angles C4'-P-C4' energy: -28.769
flat angles P-C4'-P energy: -15.287
tors. eta vs tors. theta energy: -38.698
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -474.327700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.327700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.485739 (E_RNA)
where:
Base-Base interactions energy: -346.297
where: short stacking energy: -132.275
Base-Backbone interact. energy: -0.017
local terms energy: -130.172360
where:
bonds (distance) C4'-P energy: -22.393
bonds (distance) P-C4' energy: -16.425
flat angles C4'-P-C4' energy: -27.737
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -42.128
Dist. restrs. and SS energy: 2.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -451.638687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.638687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.993466 (E_RNA)
where:
Base-Base interactions energy: -334.334
where: short stacking energy: -125.825
Base-Backbone interact. energy: 5.228
local terms energy: -123.887515
where:
bonds (distance) C4'-P energy: -20.986
bonds (distance) P-C4' energy: -20.820
flat angles C4'-P-C4' energy: -29.307
flat angles P-C4'-P energy: -16.731
tors. eta vs tors. theta energy: -36.043
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: 10, replica: 8
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -326.034430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.034430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.459243 (E_RNA)
where:
Base-Base interactions energy: -225.622
where: short stacking energy: -80.604
Base-Backbone interact. energy: -0.147
local terms energy: -104.690496
where:
bonds (distance) C4'-P energy: -25.560
bonds (distance) P-C4' energy: -24.907
flat angles C4'-P-C4' energy: -22.166
flat angles P-C4'-P energy: -13.940
tors. eta vs tors. theta energy: -18.118
Dist. restrs. and SS energy: 4.425 (S_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: 106
Temperature: 0.900000
Total energy: -539.959268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.959268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.557041 (E_RNA)
where:
Base-Base interactions energy: -379.315
where: short stacking energy: -147.512
Base-Backbone interact. energy: -0.002
local terms energy: -161.239629
where:
bonds (distance) C4'-P energy: -23.573
bonds (distance) P-C4' energy: -34.345
flat angles C4'-P-C4' energy: -34.839
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -47.262
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: 2, replica: 3
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -542.838107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.838107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.985942 (E_RNA)
where:
Base-Base interactions energy: -381.555
where: short stacking energy: -149.405
Base-Backbone interact. energy: -0.007
local terms energy: -161.423411
where:
bonds (distance) C4'-P energy: -26.036
bonds (distance) P-C4' energy: -29.950
flat angles C4'-P-C4' energy: -31.501
flat angles P-C4'-P energy: -21.821
tors. eta vs tors. theta energy: -52.114
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -523.876550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.876550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.168781 (E_RNA)
where:
Base-Base interactions energy: -363.785
where: short stacking energy: -131.550
Base-Backbone interact. energy: -0.001
local terms energy: -160.382711
where:
bonds (distance) C4'-P energy: -28.196
bonds (distance) P-C4' energy: -23.869
flat angles C4'-P-C4' energy: -34.651
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -49.483
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -522.747356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.747356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.113319 (E_RNA)
where:
Base-Base interactions energy: -368.923
where: short stacking energy: -148.761
Base-Backbone interact. energy: -0.116
local terms energy: -154.074053
where:
bonds (distance) C4'-P energy: -28.279
bonds (distance) P-C4' energy: -24.644
flat angles C4'-P-C4' energy: -28.716
flat angles P-C4'-P energy: -24.784
tors. eta vs tors. theta energy: -47.651
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: 6
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -517.733467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.733467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.006887 (E_RNA)
where:
Base-Base interactions energy: -372.170
where: short stacking energy: -142.963
Base-Backbone interact. energy: -0.248
local terms energy: -148.731237
where:
bonds (distance) C4'-P energy: -21.302
bonds (distance) P-C4' energy: -21.152
flat angles C4'-P-C4' energy: -31.937
flat angles P-C4'-P energy: -24.650
tors. eta vs tors. theta energy: -49.691
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.143 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -499.516547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.516547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.320514 (E_RNA)
where:
Base-Base interactions energy: -366.784
where: short stacking energy: -143.522
Base-Backbone interact. energy: -0.002
local terms energy: -133.534233
where:
bonds (distance) C4'-P energy: -11.862
bonds (distance) P-C4' energy: -18.840
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -47.760
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: 7, replica: 10
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -489.777754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.777754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.952463 (E_RNA)
where:
Base-Base interactions energy: -346.838
where: short stacking energy: -126.642
Base-Backbone interact. energy: -0.002
local terms energy: -146.555594
where:
bonds (distance) C4'-P energy: -21.895
bonds (distance) P-C4' energy: -30.911
flat angles C4'-P-C4' energy: -29.148
flat angles P-C4'-P energy: -21.098
tors. eta vs tors. theta energy: -43.503
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.443 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -472.556734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.556734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.876907 (E_RNA)
where:
Base-Base interactions energy: -340.429
where: short stacking energy: -136.335
Base-Backbone interact. energy: -0.046
local terms energy: -133.402187
where:
bonds (distance) C4'-P energy: -26.462
bonds (distance) P-C4' energy: -11.098
flat angles C4'-P-C4' energy: -32.643
flat angles P-C4'-P energy: -19.282
tors. eta vs tors. theta energy: -43.917
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -442.176919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.176919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.357460 (E_RNA)
where:
Base-Base interactions energy: -330.346
where: short stacking energy: -117.431
Base-Backbone interact. energy: 1.692
local terms energy: -115.462591
where:
bonds (distance) C4'-P energy: -20.980
bonds (distance) P-C4' energy: -18.272
flat angles C4'-P-C4' energy: -27.230
flat angles P-C4'-P energy: -15.537
tors. eta vs tors. theta energy: -33.443
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -293.380265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.380265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.405076 (E_RNA)
where:
Base-Base interactions energy: -209.836
where: short stacking energy: -75.796
Base-Backbone interact. energy: -1.475
local terms energy: -97.093841
where:
bonds (distance) C4'-P energy: -27.644
bonds (distance) P-C4' energy: -16.859
flat angles C4'-P-C4' energy: -26.948
flat angles P-C4'-P energy: -11.671
tors. eta vs tors. theta energy: -13.972
Dist. restrs. and SS energy: 15.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -543.676685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.676685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.673762 (E_RNA)
where:
Base-Base interactions energy: -381.795
where: short stacking energy: -147.814
Base-Backbone interact. energy: -0.247
local terms energy: -162.632130
where:
bonds (distance) C4'-P energy: -29.703
bonds (distance) P-C4' energy: -31.501
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -22.483
tors. eta vs tors. theta energy: -49.143
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -532.098134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.098134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.522148 (E_RNA)
where:
Base-Base interactions energy: -380.907
where: short stacking energy: -150.149
Base-Backbone interact. energy: -0.002
local terms energy: -151.612870
where:
bonds (distance) C4'-P energy: -24.803
bonds (distance) P-C4' energy: -22.820
flat angles C4'-P-C4' energy: -31.916
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -49.373
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: 1
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -530.395431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.395431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.601100 (E_RNA)
where:
Base-Base interactions energy: -368.817
where: short stacking energy: -149.193
Base-Backbone interact. energy: -0.012
local terms energy: -161.772283
where:
bonds (distance) C4'-P energy: -25.956
bonds (distance) P-C4' energy: -29.230
flat angles C4'-P-C4' energy: -33.508
flat angles P-C4'-P energy: -26.838
tors. eta vs tors. theta energy: -46.240
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -513.020831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.020831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.371632 (E_RNA)
where:
Base-Base interactions energy: -361.392
where: short stacking energy: -139.934
Base-Backbone interact. energy: 0.142
local terms energy: -152.121662
where:
bonds (distance) C4'-P energy: -26.214
bonds (distance) P-C4' energy: -26.374
flat angles C4'-P-C4' energy: -31.510
flat angles P-C4'-P energy: -23.639
tors. eta vs tors. theta energy: -44.385
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -515.210501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.210501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.598076 (E_RNA)
where:
Base-Base interactions energy: -367.538
where: short stacking energy: -146.968
Base-Backbone interact. energy: -0.297
local terms energy: -148.936878
where:
bonds (distance) C4'-P energy: -27.803
bonds (distance) P-C4' energy: -26.278
flat angles C4'-P-C4' energy: -28.376
flat angles P-C4'-P energy: -19.489
tors. eta vs tors. theta energy: -46.991
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -497.198278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.198278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.411586 (E_RNA)
where:
Base-Base interactions energy: -356.487
where: short stacking energy: -136.005
Base-Backbone interact. energy: -0.008
local terms energy: -140.917085
where:
bonds (distance) C4'-P energy: -16.671
bonds (distance) P-C4' energy: -29.894
flat angles C4'-P-C4' energy: -29.241
flat angles P-C4'-P energy: -23.381
tors. eta vs tors. theta energy: -41.729
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: 9
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -497.267285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.267285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.451478 (E_RNA)
where:
Base-Base interactions energy: -353.520
where: short stacking energy: -139.294
Base-Backbone interact. energy: -0.007
local terms energy: -144.493363
where:
bonds (distance) C4'-P energy: -28.708
bonds (distance) P-C4' energy: -21.802
flat angles C4'-P-C4' energy: -31.689
flat angles P-C4'-P energy: -20.471
tors. eta vs tors. theta energy: -41.823
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -460.170950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.170950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.496149 (E_RNA)
where:
Base-Base interactions energy: -341.376
where: short stacking energy: -128.444
Base-Backbone interact. energy: -0.794
local terms energy: -119.326220
where:
bonds (distance) C4'-P energy: -19.598
bonds (distance) P-C4' energy: -22.252
flat angles C4'-P-C4' energy: -24.139
flat angles P-C4'-P energy: -17.024
tors. eta vs tors. theta energy: -36.313
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -482.208243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.208243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.918901 (E_RNA)
where:
Base-Base interactions energy: -349.779
where: short stacking energy: -134.409
Base-Backbone interact. energy: 0.026
local terms energy: -133.166379
where:
bonds (distance) C4'-P energy: -18.021
bonds (distance) P-C4' energy: -29.826
flat angles C4'-P-C4' energy: -28.687
flat angles P-C4'-P energy: -19.281
tors. eta vs tors. theta energy: -37.351
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: 10, replica: 8
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -272.187362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.187362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.474103 (E_RNA)
where:
Base-Base interactions energy: -197.295
where: short stacking energy: -75.543
Base-Backbone interact. energy: -1.173
local terms energy: -91.006752
where:
bonds (distance) C4'-P energy: -19.072
bonds (distance) P-C4' energy: -24.290
flat angles C4'-P-C4' energy: -22.639
flat angles P-C4'-P energy: -12.103
tors. eta vs tors. theta energy: -12.903
Dist. restrs. and SS energy: 17.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -552.151843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.151843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.243429 (E_RNA)
where:
Base-Base interactions energy: -381.988
where: short stacking energy: -154.615
Base-Backbone interact. energy: -0.003
local terms energy: -170.252490
where:
bonds (distance) C4'-P energy: -32.491
bonds (distance) P-C4' energy: -32.551
flat angles C4'-P-C4' energy: -31.436
flat angles P-C4'-P energy: -24.858
tors. eta vs tors. theta energy: -48.917
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: 2
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -540.822899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.822899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.015317 (E_RNA)
where:
Base-Base interactions energy: -380.183
where: short stacking energy: -152.860
Base-Backbone interact. energy: -0.003
local terms energy: -160.828792
where:
bonds (distance) C4'-P energy: -18.526
bonds (distance) P-C4' energy: -30.299
flat angles C4'-P-C4' energy: -35.164
flat angles P-C4'-P energy: -24.089
tors. eta vs tors. theta energy: -52.751
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: 1
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -527.027911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.027911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.256897 (E_RNA)
where:
Base-Base interactions energy: -374.057
where: short stacking energy: -143.881
Base-Backbone interact. energy: -0.005
local terms energy: -153.195462
where:
bonds (distance) C4'-P energy: -23.643
bonds (distance) P-C4' energy: -27.883
flat angles C4'-P-C4' energy: -31.568
flat angles P-C4'-P energy: -19.925
tors. eta vs tors. theta energy: -50.176
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -529.055897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.055897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.174792 (E_RNA)
where:
Base-Base interactions energy: -378.212
where: short stacking energy: -154.043
Base-Backbone interact. energy: 0.462
local terms energy: -151.992262
where:
bonds (distance) C4'-P energy: -28.592
bonds (distance) P-C4' energy: -23.836
flat angles C4'-P-C4' energy: -28.426
flat angles P-C4'-P energy: -23.593
tors. eta vs tors. theta energy: -47.546
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -525.787920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.787920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.569022 (E_RNA)
where:
Base-Base interactions energy: -373.474
where: short stacking energy: -153.165
Base-Backbone interact. energy: -0.007
local terms energy: -153.087311
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -25.301
flat angles C4'-P-C4' energy: -29.821
flat angles P-C4'-P energy: -22.118
tors. eta vs tors. theta energy: -52.245
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -510.084406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.084406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.660576 (E_RNA)
where:
Base-Base interactions energy: -373.671
where: short stacking energy: -149.907
Base-Backbone interact. energy: -0.024
local terms energy: -138.408939
where:
bonds (distance) C4'-P energy: -21.635
bonds (distance) P-C4' energy: -24.306
flat angles C4'-P-C4' energy: -26.080
flat angles P-C4'-P energy: -18.695
tors. eta vs tors. theta energy: -47.693
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -507.942772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.942772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.432695 (E_RNA)
where:
Base-Base interactions energy: -358.938
where: short stacking energy: -143.071
Base-Backbone interact. energy: -0.002
local terms energy: -149.492389
where:
bonds (distance) C4'-P energy: -20.218
bonds (distance) P-C4' energy: -23.368
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -24.055
tors. eta vs tors. theta energy: -50.918
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -452.096212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.096212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.084437 (E_RNA)
where:
Base-Base interactions energy: -320.732
where: short stacking energy: -115.797
Base-Backbone interact. energy: 3.749
local terms energy: -136.101206
where:
bonds (distance) C4'-P energy: -31.110
bonds (distance) P-C4' energy: -26.729
flat angles C4'-P-C4' energy: -23.564
flat angles P-C4'-P energy: -19.361
tors. eta vs tors. theta energy: -35.337
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -466.758026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.758026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.046871 (E_RNA)
where:
Base-Base interactions energy: -330.139
where: short stacking energy: -123.139
Base-Backbone interact. energy: -0.019
local terms energy: -136.888576
where:
bonds (distance) C4'-P energy: -23.390
bonds (distance) P-C4' energy: -27.205
flat angles C4'-P-C4' energy: -30.636
flat angles P-C4'-P energy: -18.578
tors. eta vs tors. theta energy: -37.079
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: 8
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -280.738394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.738394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.600002 (E_RNA)
where:
Base-Base interactions energy: -196.203
where: short stacking energy: -73.798
Base-Backbone interact. energy: -0.090
local terms energy: -103.307232
where:
bonds (distance) C4'-P energy: -23.177
bonds (distance) P-C4' energy: -27.410
flat angles C4'-P-C4' energy: -22.623
flat angles P-C4'-P energy: -9.395
tors. eta vs tors. theta energy: -20.701
Dist. restrs. and SS energy: 18.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -537.549440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.549440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.023326 (E_RNA)
where:
Base-Base interactions energy: -380.180
where: short stacking energy: -149.312
Base-Backbone interact. energy: -0.012
local terms energy: -157.831766
where:
bonds (distance) C4'-P energy: -31.663
bonds (distance) P-C4' energy: -26.721
flat angles C4'-P-C4' energy: -29.924
flat angles P-C4'-P energy: -21.786
tors. eta vs tors. theta energy: -47.738
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: 2, replica: 2
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -537.057966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.057966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.933885 (E_RNA)
where:
Base-Base interactions energy: -376.039
where: short stacking energy: -144.369
Base-Backbone interact. energy: -1.044
local terms energy: -161.482741
where:
bonds (distance) C4'-P energy: -28.810
bonds (distance) P-C4' energy: -30.317
flat angles C4'-P-C4' energy: -32.565
flat angles P-C4'-P energy: -23.041
tors. eta vs tors. theta energy: -46.750
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -522.945888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.945888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.046268 (E_RNA)
where:
Base-Base interactions energy: -371.720
where: short stacking energy: -142.633
Base-Backbone interact. energy: -0.003
local terms energy: -152.042628
where:
bonds (distance) C4'-P energy: -29.179
bonds (distance) P-C4' energy: -24.350
flat angles C4'-P-C4' energy: -27.309
flat angles P-C4'-P energy: -21.488
tors. eta vs tors. theta energy: -49.716
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -529.552620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.552620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.689172 (E_RNA)
where:
Base-Base interactions energy: -367.632
where: short stacking energy: -147.556
Base-Backbone interact. energy: -0.017
local terms energy: -162.242635
where:
bonds (distance) C4'-P energy: -26.161
bonds (distance) P-C4' energy: -29.693
flat angles C4'-P-C4' energy: -31.342
flat angles P-C4'-P energy: -25.110
tors. eta vs tors. theta energy: -49.937
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -522.571082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.571082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.443898 (E_RNA)
where:
Base-Base interactions energy: -371.172
where: short stacking energy: -140.793
Base-Backbone interact. energy: -0.016
local terms energy: -152.256550
where:
bonds (distance) C4'-P energy: -24.719
bonds (distance) P-C4' energy: -28.766
flat angles C4'-P-C4' energy: -31.282
flat angles P-C4'-P energy: -19.925
tors. eta vs tors. theta energy: -47.564
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -506.754844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.754844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.281660 (E_RNA)
where:
Base-Base interactions energy: -366.085
where: short stacking energy: -143.654
Base-Backbone interact. energy: -0.285
local terms energy: -141.155288
where:
bonds (distance) C4'-P energy: -23.667
bonds (distance) P-C4' energy: -23.138
flat angles C4'-P-C4' energy: -29.652
flat angles P-C4'-P energy: -18.419
tors. eta vs tors. theta energy: -46.280
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -501.825852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.825852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.950441 (E_RNA)
where:
Base-Base interactions energy: -360.820
where: short stacking energy: -135.203
Base-Backbone interact. energy: -0.043
local terms energy: -141.086794
where:
bonds (distance) C4'-P energy: -22.822
bonds (distance) P-C4' energy: -27.585
flat angles C4'-P-C4' energy: -30.181
flat angles P-C4'-P energy: -16.460
tors. eta vs tors. theta energy: -44.039
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: 8, replica: 4
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -483.425668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.425668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.874259 (E_RNA)
where:
Base-Base interactions energy: -356.835
where: short stacking energy: -133.983
Base-Backbone interact. energy: -0.046
local terms energy: -126.993274
where:
bonds (distance) C4'-P energy: -18.124
bonds (distance) P-C4' energy: -26.618
flat angles C4'-P-C4' energy: -23.099
flat angles P-C4'-P energy: -19.012
tors. eta vs tors. theta energy: -40.141
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: 7
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -440.405489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.405489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.194324 (E_RNA)
where:
Base-Base interactions energy: -322.254
where: short stacking energy: -115.054
Base-Backbone interact. energy: -0.655
local terms energy: -119.285625
where:
bonds (distance) C4'-P energy: -18.406
bonds (distance) P-C4' energy: -27.477
flat angles C4'-P-C4' energy: -26.032
flat angles P-C4'-P energy: -15.815
tors. eta vs tors. theta energy: -31.555
Dist. restrs. and SS energy: 1.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -259.965228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.965228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.149539 (E_RNA)
where:
Base-Base interactions energy: -188.419
where: short stacking energy: -68.950
Base-Backbone interact. energy: -0.327
local terms energy: -83.403877
where:
bonds (distance) C4'-P energy: -24.614
bonds (distance) P-C4' energy: -24.725
flat angles C4'-P-C4' energy: -16.975
flat angles P-C4'-P energy: -2.601
tors. eta vs tors. theta energy: -14.489
Dist. restrs. and SS energy: 12.184 (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: 2
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -542.095723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.095723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.051837 (E_RNA)
where:
Base-Base interactions energy: -388.059
where: short stacking energy: -150.536
Base-Backbone interact. energy: -0.581
local terms energy: -155.412078
where:
bonds (distance) C4'-P energy: -27.223
bonds (distance) P-C4' energy: -28.205
flat angles C4'-P-C4' energy: -32.890
flat angles P-C4'-P energy: -20.826
tors. eta vs tors. theta energy: -46.268
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -534.938617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.938617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.181308 (E_RNA)
where:
Base-Base interactions energy: -380.671
where: short stacking energy: -147.409
Base-Backbone interact. energy: -0.024
local terms energy: -154.486611
where:
bonds (distance) C4'-P energy: -27.857
bonds (distance) P-C4' energy: -29.103
flat angles C4'-P-C4' energy: -29.604
flat angles P-C4'-P energy: -21.434
tors. eta vs tors. theta energy: -46.489
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -527.876790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.876790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.327746 (E_RNA)
where:
Base-Base interactions energy: -379.644
where: short stacking energy: -149.810
Base-Backbone interact. energy: -0.001
local terms energy: -149.165012
where:
bonds (distance) C4'-P energy: -27.937
bonds (distance) P-C4' energy: -23.570
flat angles C4'-P-C4' energy: -30.921
flat angles P-C4'-P energy: -20.004
tors. eta vs tors. theta energy: -46.733
Dist. restrs. and SS energy: 0.451 (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: 1
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -523.561097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.561097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.777376 (E_RNA)
where:
Base-Base interactions energy: -373.595
where: short stacking energy: -146.472
Base-Backbone interact. energy: -0.051
local terms energy: -150.131124
where:
bonds (distance) C4'-P energy: -25.705
bonds (distance) P-C4' energy: -25.058
flat angles C4'-P-C4' energy: -33.391
flat angles P-C4'-P energy: -20.231
tors. eta vs tors. theta energy: -45.746
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: 6
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -508.638486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.638486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.015451 (E_RNA)
where:
Base-Base interactions energy: -362.068
where: short stacking energy: -139.339
Base-Backbone interact. energy: -0.003
local terms energy: -146.944305
where:
bonds (distance) C4'-P energy: -23.697
bonds (distance) P-C4' energy: -27.423
flat angles C4'-P-C4' energy: -26.811
flat angles P-C4'-P energy: -24.250
tors. eta vs tors. theta energy: -44.763
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -508.593807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.593807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.909534 (E_RNA)
where:
Base-Base interactions energy: -357.008
where: short stacking energy: -143.599
Base-Backbone interact. energy: 0.822
local terms energy: -152.724081
where:
bonds (distance) C4'-P energy: -32.266
bonds (distance) P-C4' energy: -23.358
flat angles C4'-P-C4' energy: -28.712
flat angles P-C4'-P energy: -23.239
tors. eta vs tors. theta energy: -45.148
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: 4
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -486.521632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.521632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.939795 (E_RNA)
where:
Base-Base interactions energy: -357.256
where: short stacking energy: -140.934
Base-Backbone interact. energy: -0.593
local terms energy: -130.763896
where:
bonds (distance) C4'-P energy: -15.239
bonds (distance) P-C4' energy: -22.690
flat angles C4'-P-C4' energy: -30.163
flat angles P-C4'-P energy: -16.749
tors. eta vs tors. theta energy: -45.922
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -490.451137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.451137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.903672 (E_RNA)
where:
Base-Base interactions energy: -351.074
where: short stacking energy: -136.605
Base-Backbone interact. energy: -0.214
local terms energy: -139.615380
where:
bonds (distance) C4'-P energy: -26.263
bonds (distance) P-C4' energy: -26.111
flat angles C4'-P-C4' energy: -22.339
flat angles P-C4'-P energy: -20.212
tors. eta vs tors. theta energy: -44.690
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: 7
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -438.558353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.558353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.847346 (E_RNA)
where:
Base-Base interactions energy: -314.752
where: short stacking energy: -123.691
Base-Backbone interact. energy: -0.127
local terms energy: -126.968665
where:
bonds (distance) C4'-P energy: -14.700
bonds (distance) P-C4' energy: -34.486
flat angles C4'-P-C4' energy: -21.741
flat angles P-C4'-P energy: -20.547
tors. eta vs tors. theta energy: -35.496
Dist. restrs. and SS energy: 3.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -232.759616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.759616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.873979 (E_RNA)
where:
Base-Base interactions energy: -179.266
where: short stacking energy: -70.347
Base-Backbone interact. energy: 0.858
local terms energy: -72.465788
where:
bonds (distance) C4'-P energy: -17.275
bonds (distance) P-C4' energy: -20.547
flat angles C4'-P-C4' energy: -18.168
flat angles P-C4'-P energy: -6.950
tors. eta vs tors. theta energy: -9.526
Dist. restrs. and SS energy: 18.114 (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: 111
Temperature: 0.900000
Total energy: -538.712193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.712193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.775952 (E_RNA)
where:
Base-Base interactions energy: -382.383
where: short stacking energy: -147.772
Base-Backbone interact. energy: -0.801
local terms energy: -155.592083
where:
bonds (distance) C4'-P energy: -22.458
bonds (distance) P-C4' energy: -29.939
flat angles C4'-P-C4' energy: -29.471
flat angles P-C4'-P energy: -25.754
tors. eta vs tors. theta energy: -47.970
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: 5
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -534.134334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.134334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.465524 (E_RNA)
where:
Base-Base interactions energy: -376.814
where: short stacking energy: -146.192
Base-Backbone interact. energy: -0.421
local terms energy: -157.321337
where:
bonds (distance) C4'-P energy: -27.594
bonds (distance) P-C4' energy: -21.944
flat angles C4'-P-C4' energy: -31.867
flat angles P-C4'-P energy: -28.718
tors. eta vs tors. theta energy: -47.199
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -530.261833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.261833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.627589 (E_RNA)
where:
Base-Base interactions energy: -381.846
where: short stacking energy: -145.993
Base-Backbone interact. energy: -0.002
local terms energy: -148.801874
where:
bonds (distance) C4'-P energy: -27.390
bonds (distance) P-C4' energy: -30.838
flat angles C4'-P-C4' energy: -28.070
flat angles P-C4'-P energy: -18.657
tors. eta vs tors. theta energy: -43.847
Dist. restrs. and SS energy: 0.366 (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: 6
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -522.350863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.350863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.739750 (E_RNA)
where:
Base-Base interactions energy: -371.091
where: short stacking energy: -141.800
Base-Backbone interact. energy: -0.010
local terms energy: -152.637961
where:
bonds (distance) C4'-P energy: -25.189
bonds (distance) P-C4' energy: -27.412
flat angles C4'-P-C4' energy: -29.798
flat angles P-C4'-P energy: -25.517
tors. eta vs tors. theta energy: -44.721
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -518.414207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.414207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.884532 (E_RNA)
where:
Base-Base interactions energy: -374.857
where: short stacking energy: -141.463
Base-Backbone interact. energy: -0.003
local terms energy: -146.028702
where:
bonds (distance) C4'-P energy: -23.970
bonds (distance) P-C4' energy: -20.760
flat angles C4'-P-C4' energy: -33.673
flat angles P-C4'-P energy: -21.830
tors. eta vs tors. theta energy: -45.795
Dist. restrs. and SS energy: 1.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -502.247346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.247346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.392934 (E_RNA)
where:
Base-Base interactions energy: -356.714
where: short stacking energy: -136.414
Base-Backbone interact. energy: -0.188
local terms energy: -145.491790
where:
bonds (distance) C4'-P energy: -27.166
bonds (distance) P-C4' energy: -21.784
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -20.411
tors. eta vs tors. theta energy: -44.933
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: 4
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -483.831699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.831699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.369127 (E_RNA)
where:
Base-Base interactions energy: -343.604
where: short stacking energy: -127.010
Base-Backbone interact. energy: -0.239
local terms energy: -141.177307
where:
bonds (distance) C4'-P energy: -28.557
bonds (distance) P-C4' energy: -23.008
flat angles C4'-P-C4' energy: -26.472
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -41.911
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -482.939197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.939197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.200239 (E_RNA)
where:
Base-Base interactions energy: -352.962
where: short stacking energy: -132.480
Base-Backbone interact. energy: -0.080
local terms energy: -130.483027
where:
bonds (distance) C4'-P energy: -18.382
bonds (distance) P-C4' energy: -21.526
flat angles C4'-P-C4' energy: -27.672
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -44.764
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -436.098445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.098445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.141108 (E_RNA)
where:
Base-Base interactions energy: -309.308
where: short stacking energy: -116.292
Base-Backbone interact. energy: -1.303
local terms energy: -126.530585
where:
bonds (distance) C4'-P energy: -22.128
bonds (distance) P-C4' energy: -27.737
flat angles C4'-P-C4' energy: -19.939
flat angles P-C4'-P energy: -22.914
tors. eta vs tors. theta energy: -33.811
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -236.448876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.448876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.948918 (E_RNA)
where:
Base-Base interactions energy: -173.205
where: short stacking energy: -63.907
Base-Backbone interact. energy: 0.515
local terms energy: -78.258398
where:
bonds (distance) C4'-P energy: -22.736
bonds (distance) P-C4' energy: -18.755
flat angles C4'-P-C4' energy: -16.311
flat angles P-C4'-P energy: -9.691
tors. eta vs tors. theta energy: -10.766
Dist. restrs. and SS energy: 14.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -542.930222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.930222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.797882 (E_RNA)
where:
Base-Base interactions energy: -377.044
where: short stacking energy: -144.224
Base-Backbone interact. energy: -0.006
local terms energy: -166.747714
where:
bonds (distance) C4'-P energy: -31.039
bonds (distance) P-C4' energy: -30.241
flat angles C4'-P-C4' energy: -31.247
flat angles P-C4'-P energy: -26.688
tors. eta vs tors. theta energy: -47.533
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: 2, replica: 2
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -528.910721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.910721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.261592 (E_RNA)
where:
Base-Base interactions energy: -381.544
where: short stacking energy: -146.816
Base-Backbone interact. energy: -0.071
local terms energy: -147.646328
where:
bonds (distance) C4'-P energy: -28.034
bonds (distance) P-C4' energy: -25.827
flat angles C4'-P-C4' energy: -26.903
flat angles P-C4'-P energy: -20.239
tors. eta vs tors. theta energy: -46.644
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: 3, replica: 6
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -540.291200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.291200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.663445 (E_RNA)
where:
Base-Base interactions energy: -380.684
where: short stacking energy: -150.517
Base-Backbone interact. energy: -0.337
local terms energy: -159.776990
where:
bonds (distance) C4'-P energy: -25.414
bonds (distance) P-C4' energy: -26.007
flat angles C4'-P-C4' energy: -31.658
flat angles P-C4'-P energy: -26.462
tors. eta vs tors. theta energy: -50.236
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -527.772462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.772462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.237072 (E_RNA)
where:
Base-Base interactions energy: -370.742
where: short stacking energy: -144.283
Base-Backbone interact. energy: -0.004
local terms energy: -157.535668
where:
bonds (distance) C4'-P energy: -30.801
bonds (distance) P-C4' energy: -24.590
flat angles C4'-P-C4' energy: -31.040
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -48.149
Dist. restrs. and SS energy: 0.465 (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: 10
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -521.786452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.786452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.223506 (E_RNA)
where:
Base-Base interactions energy: -364.590
where: short stacking energy: -139.083
Base-Backbone interact. energy: -0.001
local terms energy: -157.632937
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -25.324
flat angles C4'-P-C4' energy: -33.945
flat angles P-C4'-P energy: -23.130
tors. eta vs tors. theta energy: -48.499
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -509.497087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.497087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.660806 (E_RNA)
where:
Base-Base interactions energy: -364.311
where: short stacking energy: -142.086
Base-Backbone interact. energy: -0.004
local terms energy: -145.346093
where:
bonds (distance) C4'-P energy: -24.300
bonds (distance) P-C4' energy: -23.671
flat angles C4'-P-C4' energy: -27.590
flat angles P-C4'-P energy: -24.997
tors. eta vs tors. theta energy: -44.789
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: 9
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -488.536382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.536382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.124428 (E_RNA)
where:
Base-Base interactions energy: -348.159
where: short stacking energy: -137.387
Base-Backbone interact. energy: -0.001
local terms energy: -140.963845
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -21.771
flat angles C4'-P-C4' energy: -31.262
flat angles P-C4'-P energy: -16.441
tors. eta vs tors. theta energy: -44.419
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: 4
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -504.236499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.236499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.237082 (E_RNA)
where:
Base-Base interactions energy: -358.530
where: short stacking energy: -138.385
Base-Backbone interact. energy: -0.007
local terms energy: -147.606259
where:
bonds (distance) C4'-P energy: -25.332
bonds (distance) P-C4' energy: -29.031
flat angles C4'-P-C4' energy: -24.878
flat angles P-C4'-P energy: -22.546
tors. eta vs tors. theta energy: -45.819
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -459.405550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.405550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.129363 (E_RNA)
where:
Base-Base interactions energy: -343.742
where: short stacking energy: -130.124
Base-Backbone interact. energy: -0.309
local terms energy: -116.078718
where:
bonds (distance) C4'-P energy: -20.092
bonds (distance) P-C4' energy: -14.313
flat angles C4'-P-C4' energy: -28.811
flat angles P-C4'-P energy: -14.038
tors. eta vs tors. theta energy: -38.824
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: 10, replica: 8
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -322.929875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.929875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.367106 (E_RNA)
where:
Base-Base interactions energy: -223.634
where: short stacking energy: -78.000
Base-Backbone interact. energy: -0.650
local terms energy: -106.083316
where:
bonds (distance) C4'-P energy: -23.438
bonds (distance) P-C4' energy: -28.761
flat angles C4'-P-C4' energy: -28.943
flat angles P-C4'-P energy: -8.279
tors. eta vs tors. theta energy: -16.662
Dist. restrs. and SS energy: 7.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -545.061707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.061707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.341838 (E_RNA)
where:
Base-Base interactions energy: -384.025
where: short stacking energy: -149.461
Base-Backbone interact. energy: -0.001
local terms energy: -161.315433
where:
bonds (distance) C4'-P energy: -29.213
bonds (distance) P-C4' energy: -31.550
flat angles C4'-P-C4' energy: -32.155
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -45.097
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: 2, replica: 2
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -549.805016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.805016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.012376 (E_RNA)
where:
Base-Base interactions energy: -381.747
where: short stacking energy: -153.649
Base-Backbone interact. energy: -0.408
local terms energy: -167.857612
where:
bonds (distance) C4'-P energy: -31.899
bonds (distance) P-C4' energy: -28.826
flat angles C4'-P-C4' energy: -33.295
flat angles P-C4'-P energy: -24.962
tors. eta vs tors. theta energy: -48.875
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: 6
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -540.222261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.222261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.420571 (E_RNA)
where:
Base-Base interactions energy: -380.756
where: short stacking energy: -144.491
Base-Backbone interact. energy: -0.007
local terms energy: -159.657535
where:
bonds (distance) C4'-P energy: -23.873
bonds (distance) P-C4' energy: -32.661
flat angles C4'-P-C4' energy: -31.578
flat angles P-C4'-P energy: -22.431
tors. eta vs tors. theta energy: -49.115
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: 10
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -510.816208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.816208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.279000 (E_RNA)
where:
Base-Base interactions energy: -372.524
where: short stacking energy: -146.963
Base-Backbone interact. energy: -0.008
local terms energy: -139.052102
where:
bonds (distance) C4'-P energy: -18.316
bonds (distance) P-C4' energy: -24.419
flat angles C4'-P-C4' energy: -26.961
flat angles P-C4'-P energy: -24.679
tors. eta vs tors. theta energy: -44.676
Dist. restrs. and SS energy: 0.463 (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: 3
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -526.812389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.812389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.448253 (E_RNA)
where:
Base-Base interactions energy: -379.893
where: short stacking energy: -144.932
Base-Backbone interact. energy: -0.019
local terms energy: -147.536488
where:
bonds (distance) C4'-P energy: -21.000
bonds (distance) P-C4' energy: -28.687
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -21.063
tors. eta vs tors. theta energy: -47.510
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -499.063220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.063220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.380634 (E_RNA)
where:
Base-Base interactions energy: -355.427
where: short stacking energy: -141.304
Base-Backbone interact. energy: 0.908
local terms energy: -144.861338
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -27.319
flat angles C4'-P-C4' energy: -23.765
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -46.171
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -485.918638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.918638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.173664 (E_RNA)
where:
Base-Base interactions energy: -354.045
where: short stacking energy: -131.679
Base-Backbone interact. energy: -0.225
local terms energy: -131.903866
where:
bonds (distance) C4'-P energy: -16.694
bonds (distance) P-C4' energy: -24.731
flat angles C4'-P-C4' energy: -24.410
flat angles P-C4'-P energy: -20.740
tors. eta vs tors. theta energy: -45.330
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -452.642053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.642053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.109786 (E_RNA)
where:
Base-Base interactions energy: -331.859
where: short stacking energy: -121.761
Base-Backbone interact. energy: 0.355
local terms energy: -121.606107
where:
bonds (distance) C4'-P energy: -10.001
bonds (distance) P-C4' energy: -27.690
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -15.826
tors. eta vs tors. theta energy: -35.993
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: 9, replica: 4
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -483.440476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.440476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.074682 (E_RNA)
where:
Base-Base interactions energy: -353.893
where: short stacking energy: -137.819
Base-Backbone interact. energy: -0.008
local terms energy: -130.237420
where:
bonds (distance) C4'-P energy: -15.622
bonds (distance) P-C4' energy: -22.720
flat angles C4'-P-C4' energy: -28.905
flat angles P-C4'-P energy: -17.054
tors. eta vs tors. theta energy: -45.936
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -296.007384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.007384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.247914 (E_RNA)
where:
Base-Base interactions energy: -207.459
where: short stacking energy: -86.313
Base-Backbone interact. energy: 0.688
local terms energy: -100.477762
where:
bonds (distance) C4'-P energy: -13.056
bonds (distance) P-C4' energy: -21.118
flat angles C4'-P-C4' energy: -26.653
flat angles P-C4'-P energy: -14.579
tors. eta vs tors. theta energy: -25.071
Dist. restrs. and SS energy: 11.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -547.002513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.002513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.145509 (E_RNA)
where:
Base-Base interactions energy: -390.661
where: short stacking energy: -147.489
Base-Backbone interact. energy: -0.814
local terms energy: -155.670947
where:
bonds (distance) C4'-P energy: -28.977
bonds (distance) P-C4' energy: -27.179
flat angles C4'-P-C4' energy: -30.553
flat angles P-C4'-P energy: -19.511
tors. eta vs tors. theta energy: -49.451
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: 5
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -544.748365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.748365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.410727 (E_RNA)
where:
Base-Base interactions energy: -383.026
where: short stacking energy: -151.835
Base-Backbone interact. energy: -0.005
local terms energy: -162.379947
where:
bonds (distance) C4'-P energy: -24.280
bonds (distance) P-C4' energy: -31.107
flat angles C4'-P-C4' energy: -33.003
flat angles P-C4'-P energy: -22.901
tors. eta vs tors. theta energy: -51.088
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -539.246769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.246769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.474579 (E_RNA)
where:
Base-Base interactions energy: -376.452
where: short stacking energy: -154.405
Base-Backbone interact. energy: -0.282
local terms energy: -162.832830
where:
bonds (distance) C4'-P energy: -28.847
bonds (distance) P-C4' energy: -24.707
flat angles C4'-P-C4' energy: -31.225
flat angles P-C4'-P energy: -27.163
tors. eta vs tors. theta energy: -50.891
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -521.185241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.185241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.674180 (E_RNA)
where:
Base-Base interactions energy: -374.268
where: short stacking energy: -143.185
Base-Backbone interact. energy: -0.008
local terms energy: -147.398260
where:
bonds (distance) C4'-P energy: -24.017
bonds (distance) P-C4' energy: -22.480
flat angles C4'-P-C4' energy: -29.599
flat angles P-C4'-P energy: -22.349
tors. eta vs tors. theta energy: -48.953
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -483.134404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.134404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.684787 (E_RNA)
where:
Base-Base interactions energy: -342.447
where: short stacking energy: -131.895
Base-Backbone interact. energy: -0.536
local terms energy: -140.702223
where:
bonds (distance) C4'-P energy: -23.996
bonds (distance) P-C4' energy: -20.516
flat angles C4'-P-C4' energy: -32.736
flat angles P-C4'-P energy: -21.760
tors. eta vs tors. theta energy: -41.694
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -505.021753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.021753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.156197 (E_RNA)
where:
Base-Base interactions energy: -352.190
where: short stacking energy: -130.920
Base-Backbone interact. energy: -0.004
local terms energy: -153.962700
where:
bonds (distance) C4'-P energy: -31.349
bonds (distance) P-C4' energy: -25.332
flat angles C4'-P-C4' energy: -29.014
flat angles P-C4'-P energy: -21.123
tors. eta vs tors. theta energy: -47.145
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -495.862052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.862052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.108012 (E_RNA)
where:
Base-Base interactions energy: -363.094
where: short stacking energy: -138.674
Base-Backbone interact. energy: -0.002
local terms energy: -133.012816
where:
bonds (distance) C4'-P energy: -23.037
bonds (distance) P-C4' energy: -23.985
flat angles C4'-P-C4' energy: -27.002
flat angles P-C4'-P energy: -15.729
tors. eta vs tors. theta energy: -43.261
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: 7
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -445.514941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.514941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.226801 (E_RNA)
where:
Base-Base interactions energy: -329.708
where: short stacking energy: -122.838
Base-Backbone interact. energy: 0.618
local terms energy: -117.136831
where:
bonds (distance) C4'-P energy: -23.039
bonds (distance) P-C4' energy: -23.079
flat angles C4'-P-C4' energy: -23.519
flat angles P-C4'-P energy: -10.335
tors. eta vs tors. theta energy: -37.166
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -492.244523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.244523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.914243 (E_RNA)
where:
Base-Base interactions energy: -344.771
where: short stacking energy: -135.321
Base-Backbone interact. energy: -0.013
local terms energy: -148.130653
where:
bonds (distance) C4'-P energy: -29.773
bonds (distance) P-C4' energy: -23.485
flat angles C4'-P-C4' energy: -27.215
flat angles P-C4'-P energy: -19.888
tors. eta vs tors. theta energy: -47.770
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: 10, replica: 8
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -342.868759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.868759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.072695 (E_RNA)
where:
Base-Base interactions energy: -249.613
where: short stacking energy: -83.708
Base-Backbone interact. energy: -0.157
local terms energy: -97.302482
where:
bonds (distance) C4'-P energy: -29.466
bonds (distance) P-C4' energy: -15.850
flat angles C4'-P-C4' energy: -17.737
flat angles P-C4'-P energy: -17.749
tors. eta vs tors. theta energy: -16.500
Dist. restrs. and SS energy: 4.204 (S_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: 115
Temperature: 0.900000
Total energy: -543.245586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.245586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.444743 (E_RNA)
where:
Base-Base interactions energy: -384.680
where: short stacking energy: -156.176
Base-Backbone interact. energy: -0.575
local terms energy: -158.189968
where:
bonds (distance) C4'-P energy: -21.861
bonds (distance) P-C4' energy: -26.100
flat angles C4'-P-C4' energy: -33.512
flat angles P-C4'-P energy: -27.265
tors. eta vs tors. theta energy: -49.452
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -543.822733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.822733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.448596 (E_RNA)
where:
Base-Base interactions energy: -383.578
where: short stacking energy: -147.601
Base-Backbone interact. energy: -0.001
local terms energy: -160.967313
where:
bonds (distance) C4'-P energy: -25.780
bonds (distance) P-C4' energy: -32.821
flat angles C4'-P-C4' energy: -30.111
flat angles P-C4'-P energy: -21.198
tors. eta vs tors. theta energy: -51.057
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -540.785102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.785102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.417995 (E_RNA)
where:
Base-Base interactions energy: -390.383
where: short stacking energy: -153.413
Base-Backbone interact. energy: -0.004
local terms energy: -151.030765
where:
bonds (distance) C4'-P energy: -19.446
bonds (distance) P-C4' energy: -26.619
flat angles C4'-P-C4' energy: -30.139
flat angles P-C4'-P energy: -24.616
tors. eta vs tors. theta energy: -50.211
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: 4, replica: 10
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -511.532938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.532938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.879350 (E_RNA)
where:
Base-Base interactions energy: -361.619
where: short stacking energy: -142.182
Base-Backbone interact. energy: -0.002
local terms energy: -150.257900
where:
bonds (distance) C4'-P energy: -20.618
bonds (distance) P-C4' energy: -31.045
flat angles C4'-P-C4' energy: -31.615
flat angles P-C4'-P energy: -20.636
tors. eta vs tors. theta energy: -46.343
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -500.601796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.601796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.117140 (E_RNA)
where:
Base-Base interactions energy: -353.190
where: short stacking energy: -128.451
Base-Backbone interact. energy: -0.010
local terms energy: -148.908874
where:
bonds (distance) C4'-P energy: -25.525
bonds (distance) P-C4' energy: -29.660
flat angles C4'-P-C4' energy: -27.738
flat angles P-C4'-P energy: -21.309
tors. eta vs tors. theta energy: -44.677
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -494.877685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.877685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.098540 (E_RNA)
where:
Base-Base interactions energy: -351.707
where: short stacking energy: -133.470
Base-Backbone interact. energy: -0.725
local terms energy: -143.485496
where:
bonds (distance) C4'-P energy: -22.214
bonds (distance) P-C4' energy: -29.185
flat angles C4'-P-C4' energy: -27.733
flat angles P-C4'-P energy: -19.128
tors. eta vs tors. theta energy: -45.225
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -504.283536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.283536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.699689 (E_RNA)
where:
Base-Base interactions energy: -353.586
where: short stacking energy: -138.544
Base-Backbone interact. energy: -0.001
local terms energy: -151.329617
where:
bonds (distance) C4'-P energy: -29.103
bonds (distance) P-C4' energy: -21.910
flat angles C4'-P-C4' energy: -29.012
flat angles P-C4'-P energy: -21.909
tors. eta vs tors. theta energy: -49.396
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -485.160791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.160791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.671474 (E_RNA)
where:
Base-Base interactions energy: -351.832
where: short stacking energy: -140.944
Base-Backbone interact. energy: -0.068
local terms energy: -133.839541
where:
bonds (distance) C4'-P energy: -18.860
bonds (distance) P-C4' energy: -23.708
flat angles C4'-P-C4' energy: -28.237
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -41.704
Dist. restrs. and SS energy: 0.511 (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: 7
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -458.976961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.976961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.335497 (E_RNA)
where:
Base-Base interactions energy: -328.834
where: short stacking energy: -122.403
Base-Backbone interact. energy: -0.068
local terms energy: -130.433648
where:
bonds (distance) C4'-P energy: -23.354
bonds (distance) P-C4' energy: -27.920
flat angles C4'-P-C4' energy: -26.189
flat angles P-C4'-P energy: -11.345
tors. eta vs tors. theta energy: -41.626
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: 8
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -341.169829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.169829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.972529 (E_RNA)
where:
Base-Base interactions energy: -245.004
where: short stacking energy: -84.792
Base-Backbone interact. energy: 2.112
local terms energy: -102.080582
where:
bonds (distance) C4'-P energy: -22.018
bonds (distance) P-C4' energy: -24.112
flat angles C4'-P-C4' energy: -20.952
flat angles P-C4'-P energy: -12.684
tors. eta vs tors. theta energy: -22.315
Dist. restrs. and SS energy: 3.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -558.216643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.216643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.566277 (E_RNA)
where:
Base-Base interactions energy: -391.409
where: short stacking energy: -153.737
Base-Backbone interact. energy: -0.003
local terms energy: -167.794275
where:
bonds (distance) C4'-P energy: -27.972
bonds (distance) P-C4' energy: -33.358
flat angles C4'-P-C4' energy: -31.500
flat angles P-C4'-P energy: -25.079
tors. eta vs tors. theta energy: -49.884
Dist. restrs. and SS energy: 0.350 (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: 2
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -546.055252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.055252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.547457 (E_RNA)
where:
Base-Base interactions energy: -378.985
where: short stacking energy: -150.784
Base-Backbone interact. energy: -0.001
local terms energy: -167.561881
where:
bonds (distance) C4'-P energy: -29.977
bonds (distance) P-C4' energy: -31.448
flat angles C4'-P-C4' energy: -32.416
flat angles P-C4'-P energy: -24.556
tors. eta vs tors. theta energy: -49.165
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: 3, replica: 5
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -532.239166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.239166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.629186 (E_RNA)
where:
Base-Base interactions energy: -382.462
where: short stacking energy: -151.656
Base-Backbone interact. energy: -0.015
local terms energy: -150.151875
where:
bonds (distance) C4'-P energy: -26.286
bonds (distance) P-C4' energy: -22.561
flat angles C4'-P-C4' energy: -31.612
flat angles P-C4'-P energy: -23.588
tors. eta vs tors. theta energy: -46.104
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -525.801607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.801607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.875228 (E_RNA)
where:
Base-Base interactions energy: -371.763
where: short stacking energy: -144.686
Base-Backbone interact. energy: -0.001
local terms energy: -154.475488
where:
bonds (distance) C4'-P energy: -22.476
bonds (distance) P-C4' energy: -28.619
flat angles C4'-P-C4' energy: -30.692
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -48.156
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -499.979974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.979974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.639823 (E_RNA)
where:
Base-Base interactions energy: -359.739
where: short stacking energy: -136.616
Base-Backbone interact. energy: -0.056
local terms energy: -140.844826
where:
bonds (distance) C4'-P energy: -23.994
bonds (distance) P-C4' energy: -22.267
flat angles C4'-P-C4' energy: -27.046
flat angles P-C4'-P energy: -21.524
tors. eta vs tors. theta energy: -46.014
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: 6, replica: 9
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -496.259745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.259745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.097299 (E_RNA)
where:
Base-Base interactions energy: -355.748
where: short stacking energy: -137.069
Base-Backbone interact. energy: 0.829
local terms energy: -147.210003
where:
bonds (distance) C4'-P energy: -27.920
bonds (distance) P-C4' energy: -25.489
flat angles C4'-P-C4' energy: -29.456
flat angles P-C4'-P energy: -18.635
tors. eta vs tors. theta energy: -45.711
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.032 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -504.332497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.332497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.672627 (E_RNA)
where:
Base-Base interactions energy: -366.184
where: short stacking energy: -145.553
Base-Backbone interact. energy: -0.244
local terms energy: -138.243877
where:
bonds (distance) C4'-P energy: -18.556
bonds (distance) P-C4' energy: -27.276
flat angles C4'-P-C4' energy: -30.920
flat angles P-C4'-P energy: -16.478
tors. eta vs tors. theta energy: -45.014
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -477.217682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.217682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.776190 (E_RNA)
where:
Base-Base interactions energy: -331.243
where: short stacking energy: -119.263
Base-Backbone interact. energy: -0.035
local terms energy: -146.498466
where:
bonds (distance) C4'-P energy: -25.630
bonds (distance) P-C4' energy: -28.726
flat angles C4'-P-C4' energy: -32.178
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -37.008
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: 9, replica: 7
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -480.015036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.015036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.366718 (E_RNA)
where:
Base-Base interactions energy: -343.396
where: short stacking energy: -129.342
Base-Backbone interact. energy: -0.201
local terms energy: -137.596319
where:
bonds (distance) C4'-P energy: -25.890
bonds (distance) P-C4' energy: -23.314
flat angles C4'-P-C4' energy: -30.921
flat angles P-C4'-P energy: -12.470
tors. eta vs tors. theta energy: -45.002
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -377.343362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.343362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.402627 (E_RNA)
where:
Base-Base interactions energy: -274.243
where: short stacking energy: -105.798
Base-Backbone interact. energy: -0.145
local terms energy: -109.014980
where:
bonds (distance) C4'-P energy: -19.308
bonds (distance) P-C4' energy: -22.729
flat angles C4'-P-C4' energy: -26.684
flat angles P-C4'-P energy: -9.637
tors. eta vs tors. theta energy: -30.657
Dist. restrs. and SS energy: 6.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -542.793469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.793469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.036707 (E_RNA)
where:
Base-Base interactions energy: -378.568
where: short stacking energy: -145.326
Base-Backbone interact. energy: -0.013
local terms energy: -164.455124
where:
bonds (distance) C4'-P energy: -28.242
bonds (distance) P-C4' energy: -33.204
flat angles C4'-P-C4' energy: -32.885
flat angles P-C4'-P energy: -20.400
tors. eta vs tors. theta energy: -49.725
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: 2
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -539.794266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.794266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.906682 (E_RNA)
where:
Base-Base interactions energy: -380.594
where: short stacking energy: -148.960
Base-Backbone interact. energy: -0.429
local terms energy: -159.140130
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -26.659
flat angles C4'-P-C4' energy: -33.058
flat angles P-C4'-P energy: -24.365
tors. eta vs tors. theta energy: -49.320
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -537.662330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.662330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.849050 (E_RNA)
where:
Base-Base interactions energy: -372.922
where: short stacking energy: -144.894
Base-Backbone interact. energy: -0.024
local terms energy: -164.903509
where:
bonds (distance) C4'-P energy: -23.836
bonds (distance) P-C4' energy: -29.077
flat angles C4'-P-C4' energy: -32.394
flat angles P-C4'-P energy: -27.437
tors. eta vs tors. theta energy: -52.160
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -522.682114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.682114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.238987 (E_RNA)
where:
Base-Base interactions energy: -372.517
where: short stacking energy: -142.419
Base-Backbone interact. energy: -0.043
local terms energy: -150.678555
where:
bonds (distance) C4'-P energy: -24.699
bonds (distance) P-C4' energy: -27.384
flat angles C4'-P-C4' energy: -30.577
flat angles P-C4'-P energy: -18.090
tors. eta vs tors. theta energy: -49.928
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -517.779187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.779187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.009358 (E_RNA)
where:
Base-Base interactions energy: -363.710
where: short stacking energy: -138.475
Base-Backbone interact. energy: -2.137
local terms energy: -152.162053
where:
bonds (distance) C4'-P energy: -22.082
bonds (distance) P-C4' energy: -28.177
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -24.045
tors. eta vs tors. theta energy: -47.341
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -515.134900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.134900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.357886 (E_RNA)
where:
Base-Base interactions energy: -358.736
where: short stacking energy: -138.836
Base-Backbone interact. energy: -0.003
local terms energy: -156.618731
where:
bonds (distance) C4'-P energy: -20.325
bonds (distance) P-C4' energy: -32.685
flat angles C4'-P-C4' energy: -35.326
flat angles P-C4'-P energy: -23.440
tors. eta vs tors. theta energy: -44.843
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: 9
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -466.482678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.482678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.875486 (E_RNA)
where:
Base-Base interactions energy: -347.519
where: short stacking energy: -123.220
Base-Backbone interact. energy: -0.200
local terms energy: -119.893237
where:
bonds (distance) C4'-P energy: -19.804
bonds (distance) P-C4' energy: -24.987
flat angles C4'-P-C4' energy: -23.325
flat angles P-C4'-P energy: -13.943
tors. eta vs tors. theta energy: -37.833
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -484.522817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.522817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.179942 (E_RNA)
where:
Base-Base interactions energy: -361.791
where: short stacking energy: -138.161
Base-Backbone interact. energy: -0.002
local terms energy: -123.387509
where:
bonds (distance) C4'-P energy: -17.619
bonds (distance) P-C4' energy: -21.755
flat angles C4'-P-C4' energy: -25.402
flat angles P-C4'-P energy: -15.445
tors. eta vs tors. theta energy: -43.167
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: 9, replica: 7
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -484.699337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.699337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.328683 (E_RNA)
where:
Base-Base interactions energy: -358.103
where: short stacking energy: -124.389
Base-Backbone interact. energy: -0.130
local terms energy: -127.095973
where:
bonds (distance) C4'-P energy: -20.862
bonds (distance) P-C4' energy: -12.703
flat angles C4'-P-C4' energy: -32.991
flat angles P-C4'-P energy: -15.823
tors. eta vs tors. theta energy: -44.718
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -365.245528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.245528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.683846 (E_RNA)
where:
Base-Base interactions energy: -258.319
where: short stacking energy: -97.247
Base-Backbone interact. energy: -0.401
local terms energy: -114.963263
where:
bonds (distance) C4'-P energy: -20.478
bonds (distance) P-C4' energy: -23.898
flat angles C4'-P-C4' energy: -31.729
flat angles P-C4'-P energy: -17.058
tors. eta vs tors. theta energy: -21.800
Dist. restrs. and SS energy: 8.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -545.990636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.990636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.187107 (E_RNA)
where:
Base-Base interactions energy: -376.251
where: short stacking energy: -146.410
Base-Backbone interact. energy: -0.588
local terms energy: -169.347396
where:
bonds (distance) C4'-P energy: -25.987
bonds (distance) P-C4' energy: -32.129
flat angles C4'-P-C4' energy: -33.070
flat angles P-C4'-P energy: -28.886
tors. eta vs tors. theta energy: -49.276
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -525.465726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.465726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.911393 (E_RNA)
where:
Base-Base interactions energy: -372.964
where: short stacking energy: -140.264
Base-Backbone interact. energy: -0.001
local terms energy: -152.945921
where:
bonds (distance) C4'-P energy: -25.940
bonds (distance) P-C4' energy: -25.655
flat angles C4'-P-C4' energy: -30.185
flat angles P-C4'-P energy: -27.177
tors. eta vs tors. theta energy: -43.990
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: 3, replica: 1
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -540.129887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.129887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.335183 (E_RNA)
where:
Base-Base interactions energy: -379.219
where: short stacking energy: -149.580
Base-Backbone interact. energy: -0.000
local terms energy: -161.743672
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -29.803
flat angles C4'-P-C4' energy: -31.310
flat angles P-C4'-P energy: -23.691
tors. eta vs tors. theta energy: -51.442
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -521.739631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.739631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.295850 (E_RNA)
where:
Base-Base interactions energy: -368.165
where: short stacking energy: -146.670
Base-Backbone interact. energy: -0.003
local terms energy: -155.779969
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -31.580
flat angles C4'-P-C4' energy: -28.049
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -45.346
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -525.634248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.634248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.146872 (E_RNA)
where:
Base-Base interactions energy: -378.365
where: short stacking energy: -152.639
Base-Backbone interact. energy: -0.001
local terms energy: -148.478477
where:
bonds (distance) C4'-P energy: -21.820
bonds (distance) P-C4' energy: -24.998
flat angles C4'-P-C4' energy: -31.564
flat angles P-C4'-P energy: -21.479
tors. eta vs tors. theta energy: -48.617
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -514.263570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.263570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.747070 (E_RNA)
where:
Base-Base interactions energy: -367.667
where: short stacking energy: -144.618
Base-Backbone interact. energy: -0.009
local terms energy: -147.071627
where:
bonds (distance) C4'-P energy: -21.622
bonds (distance) P-C4' energy: -20.899
flat angles C4'-P-C4' energy: -30.556
flat angles P-C4'-P energy: -26.210
tors. eta vs tors. theta energy: -47.785
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: 3
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -499.688670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.688670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.125633 (E_RNA)
where:
Base-Base interactions energy: -354.286
where: short stacking energy: -142.841
Base-Backbone interact. energy: -0.070
local terms energy: -147.380400
where:
bonds (distance) C4'-P energy: -28.555
bonds (distance) P-C4' energy: -29.013
flat angles C4'-P-C4' energy: -27.646
flat angles P-C4'-P energy: -19.322
tors. eta vs tors. theta energy: -42.845
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -464.554159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.554159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.774507 (E_RNA)
where:
Base-Base interactions energy: -349.037
where: short stacking energy: -133.591
Base-Backbone interact. energy: -0.057
local terms energy: -115.680565
where:
bonds (distance) C4'-P energy: -18.431
bonds (distance) P-C4' energy: -12.519
flat angles C4'-P-C4' energy: -29.426
flat angles P-C4'-P energy: -14.169
tors. eta vs tors. theta energy: -41.135
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -384.553184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.553184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.269815 (E_RNA)
where:
Base-Base interactions energy: -288.500
where: short stacking energy: -107.234
Base-Backbone interact. energy: -0.450
local terms energy: -100.319765
where:
bonds (distance) C4'-P energy: -17.719
bonds (distance) P-C4' energy: -18.820
flat angles C4'-P-C4' energy: -21.945
flat angles P-C4'-P energy: -13.008
tors. eta vs tors. theta energy: -28.828
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: 10, replica: 7
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -449.970803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.970803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.344922 (E_RNA)
where:
Base-Base interactions energy: -323.198
where: short stacking energy: -129.970
Base-Backbone interact. energy: -0.239
local terms energy: -126.908218
where:
bonds (distance) C4'-P energy: -16.569
bonds (distance) P-C4' energy: -26.483
flat angles C4'-P-C4' energy: -24.244
flat angles P-C4'-P energy: -20.160
tors. eta vs tors. theta energy: -39.452
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -543.251554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.251554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.604174 (E_RNA)
where:
Base-Base interactions energy: -377.273
where: short stacking energy: -147.736
Base-Backbone interact. energy: -1.104
local terms energy: -165.227603
where:
bonds (distance) C4'-P energy: -28.396
bonds (distance) P-C4' energy: -32.035
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -27.492
tors. eta vs tors. theta energy: -45.955
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -539.892446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.892446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.471176 (E_RNA)
where:
Base-Base interactions energy: -381.086
where: short stacking energy: -146.538
Base-Backbone interact. energy: -0.002
local terms energy: -159.383805
where:
bonds (distance) C4'-P energy: -23.614
bonds (distance) P-C4' energy: -27.877
flat angles C4'-P-C4' energy: -31.982
flat angles P-C4'-P energy: -28.612
tors. eta vs tors. theta energy: -47.299
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: 6
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -514.232759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.232759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.529278 (E_RNA)
where:
Base-Base interactions energy: -368.289
where: short stacking energy: -140.728
Base-Backbone interact. energy: -0.001
local terms energy: -146.533452
where:
bonds (distance) C4'-P energy: -26.558
bonds (distance) P-C4' energy: -25.504
flat angles C4'-P-C4' energy: -25.680
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -45.726
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -532.332286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.332286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.810005 (E_RNA)
where:
Base-Base interactions energy: -373.599
where: short stacking energy: -149.356
Base-Backbone interact. energy: -0.001
local terms energy: -159.209709
where:
bonds (distance) C4'-P energy: -31.438
bonds (distance) P-C4' energy: -25.052
flat angles C4'-P-C4' energy: -31.970
flat angles P-C4'-P energy: -20.975
tors. eta vs tors. theta energy: -49.774
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: 5, replica: 10
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -510.648430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.648430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.145892 (E_RNA)
where:
Base-Base interactions energy: -359.733
where: short stacking energy: -132.921
Base-Backbone interact. energy: -0.013
local terms energy: -151.399701
where:
bonds (distance) C4'-P energy: -23.436
bonds (distance) P-C4' energy: -31.158
flat angles C4'-P-C4' energy: -28.548
flat angles P-C4'-P energy: -24.257
tors. eta vs tors. theta energy: -44.001
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: 3
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -488.593653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.593653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.835174 (E_RNA)
where:
Base-Base interactions energy: -348.820
where: short stacking energy: -133.479
Base-Backbone interact. energy: -0.095
local terms energy: -140.037977
where:
bonds (distance) C4'-P energy: -24.284
bonds (distance) P-C4' energy: -24.223
flat angles C4'-P-C4' energy: -29.084
flat angles P-C4'-P energy: -15.961
tors. eta vs tors. theta energy: -46.487
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -498.028704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.028704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.432403 (E_RNA)
where:
Base-Base interactions energy: -351.777
where: short stacking energy: -138.097
Base-Backbone interact. energy: -0.124
local terms energy: -147.309038
where:
bonds (distance) C4'-P energy: -22.937
bonds (distance) P-C4' energy: -24.940
flat angles C4'-P-C4' energy: -31.405
flat angles P-C4'-P energy: -22.954
tors. eta vs tors. theta energy: -45.073
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -477.124813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.124813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.727424 (E_RNA)
where:
Base-Base interactions energy: -356.162
where: short stacking energy: -137.246
Base-Backbone interact. energy: -0.005
local terms energy: -121.560912
where:
bonds (distance) C4'-P energy: -21.564
bonds (distance) P-C4' energy: -16.748
flat angles C4'-P-C4' energy: -25.686
flat angles P-C4'-P energy: -15.854
tors. eta vs tors. theta energy: -41.708
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -390.679581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.679581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.508520 (E_RNA)
where:
Base-Base interactions energy: -287.657
where: short stacking energy: -100.207
Base-Backbone interact. energy: -0.373
local terms energy: -106.478481
where:
bonds (distance) C4'-P energy: -12.143
bonds (distance) P-C4' energy: -24.388
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -13.250
tors. eta vs tors. theta energy: -27.490
Dist. restrs. and SS energy: 3.829 (S_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: 119
Temperature: 1.350000
Total energy: -475.313614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.313614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.761207 (E_RNA)
where:
Base-Base interactions energy: -344.738
where: short stacking energy: -126.152
Base-Backbone interact. energy: -0.782
local terms energy: -130.240853
where:
bonds (distance) C4'-P energy: -25.262
bonds (distance) P-C4' energy: -28.189
flat angles C4'-P-C4' energy: -23.284
flat angles P-C4'-P energy: -17.431
tors. eta vs tors. theta energy: -36.076
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: 1
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -542.775817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.775817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.487142 (E_RNA)
where:
Base-Base interactions energy: -384.452
where: short stacking energy: -149.034
Base-Backbone interact. energy: -0.002
local terms energy: -160.680009
where:
bonds (distance) C4'-P energy: -24.830
bonds (distance) P-C4' energy: -29.317
flat angles C4'-P-C4' energy: -32.356
flat angles P-C4'-P energy: -24.912
tors. eta vs tors. theta energy: -49.266
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -545.728327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.728327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.824792 (E_RNA)
where:
Base-Base interactions energy: -378.063
where: short stacking energy: -149.108
Base-Backbone interact. energy: -0.242
local terms energy: -168.518946
where:
bonds (distance) C4'-P energy: -29.837
bonds (distance) P-C4' energy: -30.533
flat angles C4'-P-C4' energy: -34.621
flat angles P-C4'-P energy: -23.194
tors. eta vs tors. theta energy: -50.335
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -529.056910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.056910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.479505 (E_RNA)
where:
Base-Base interactions energy: -379.042
where: short stacking energy: -146.286
Base-Backbone interact. energy: 0.949
local terms energy: -151.386011
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -22.466
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -47.731
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -537.350667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.350667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.112229 (E_RNA)
where:
Base-Base interactions energy: -372.085
where: short stacking energy: -148.612
Base-Backbone interact. energy: -0.006
local terms energy: -166.021000
where:
bonds (distance) C4'-P energy: -29.646
bonds (distance) P-C4' energy: -33.244
flat angles C4'-P-C4' energy: -32.263
flat angles P-C4'-P energy: -19.288
tors. eta vs tors. theta energy: -51.578
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: 5, replica: 10
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -517.714168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.714168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.936503 (E_RNA)
where:
Base-Base interactions energy: -366.356
where: short stacking energy: -140.060
Base-Backbone interact. energy: -0.002
local terms energy: -151.579276
where:
bonds (distance) C4'-P energy: -30.775
bonds (distance) P-C4' energy: -20.630
flat angles C4'-P-C4' energy: -30.441
flat angles P-C4'-P energy: -22.293
tors. eta vs tors. theta energy: -47.439
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -499.738003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.738003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.579968 (E_RNA)
where:
Base-Base interactions energy: -355.093
where: short stacking energy: -135.744
Base-Backbone interact. energy: -0.646
local terms energy: -144.841195
where:
bonds (distance) C4'-P energy: -26.667
bonds (distance) P-C4' energy: -22.374
flat angles C4'-P-C4' energy: -30.038
flat angles P-C4'-P energy: -20.144
tors. eta vs tors. theta energy: -45.619
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -490.106763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.106763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.616996 (E_RNA)
where:
Base-Base interactions energy: -349.184
where: short stacking energy: -132.438
Base-Backbone interact. energy: -0.318
local terms energy: -141.114926
where:
bonds (distance) C4'-P energy: -24.864
bonds (distance) P-C4' energy: -21.210
flat angles C4'-P-C4' energy: -32.472
flat angles P-C4'-P energy: -18.720
tors. eta vs tors. theta energy: -43.848
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: 8, replica: 4
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -492.924220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.924220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.457037 (E_RNA)
where:
Base-Base interactions energy: -356.511
where: short stacking energy: -137.725
Base-Backbone interact. energy: -0.005
local terms energy: -136.941115
where:
bonds (distance) C4'-P energy: -26.319
bonds (distance) P-C4' energy: -18.881
flat angles C4'-P-C4' energy: -25.849
flat angles P-C4'-P energy: -20.408
tors. eta vs tors. theta energy: -45.484
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: 7
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -476.224459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.224459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.475210 (E_RNA)
where:
Base-Base interactions energy: -343.665
where: short stacking energy: -134.852
Base-Backbone interact. energy: -0.043
local terms energy: -132.767002
where:
bonds (distance) C4'-P energy: -19.858
bonds (distance) P-C4' energy: -21.912
flat angles C4'-P-C4' energy: -24.841
flat angles P-C4'-P energy: -21.764
tors. eta vs tors. theta energy: -44.392
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: 10, replica: 8
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -405.972093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.972093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.022389 (E_RNA)
where:
Base-Base interactions energy: -294.441
where: short stacking energy: -96.495
Base-Backbone interact. energy: -0.137
local terms energy: -113.704607
where:
bonds (distance) C4'-P energy: -16.807
bonds (distance) P-C4' energy: -18.622
flat angles C4'-P-C4' energy: -23.690
flat angles P-C4'-P energy: -22.516
tors. eta vs tors. theta energy: -32.069
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -545.854515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.854515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.249324 (E_RNA)
where:
Base-Base interactions energy: -384.432
where: short stacking energy: -150.461
Base-Backbone interact. energy: -0.239
local terms energy: -161.701360
where:
bonds (distance) C4'-P energy: -25.560
bonds (distance) P-C4' energy: -25.997
flat angles C4'-P-C4' energy: -31.154
flat angles P-C4'-P energy: -27.179
tors. eta vs tors. theta energy: -51.811
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -547.560167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.560167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.148450 (E_RNA)
where:
Base-Base interactions energy: -389.415
where: short stacking energy: -152.433
Base-Backbone interact. energy: -0.005
local terms energy: -158.728341
where:
bonds (distance) C4'-P energy: -28.927
bonds (distance) P-C4' energy: -26.907
flat angles C4'-P-C4' energy: -26.706
flat angles P-C4'-P energy: -26.893
tors. eta vs tors. theta energy: -49.296
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: 6
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -529.219692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.219692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.458989 (E_RNA)
where:
Base-Base interactions energy: -384.770
where: short stacking energy: -150.085
Base-Backbone interact. energy: -0.021
local terms energy: -145.485236
where:
bonds (distance) C4'-P energy: -21.727
bonds (distance) P-C4' energy: -27.677
flat angles C4'-P-C4' energy: -30.806
flat angles P-C4'-P energy: -21.231
tors. eta vs tors. theta energy: -44.043
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -523.201069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.201069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.335677 (E_RNA)
where:
Base-Base interactions energy: -377.264
where: short stacking energy: -145.324
Base-Backbone interact. energy: -0.022
local terms energy: -146.049453
where:
bonds (distance) C4'-P energy: -21.097
bonds (distance) P-C4' energy: -25.639
flat angles C4'-P-C4' energy: -31.186
flat angles P-C4'-P energy: -19.190
tors. eta vs tors. theta energy: -48.937
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -520.324740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.324740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.621680 (E_RNA)
where:
Base-Base interactions energy: -370.398
where: short stacking energy: -145.139
Base-Backbone interact. energy: -0.009
local terms energy: -151.187281
where:
bonds (distance) C4'-P energy: -25.444
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -30.793
flat angles P-C4'-P energy: -19.398
tors. eta vs tors. theta energy: -46.832
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -490.342659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.342659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.995397 (E_RNA)
where:
Base-Base interactions energy: -350.753
where: short stacking energy: -134.507
Base-Backbone interact. energy: -0.035
local terms energy: -140.262783
where:
bonds (distance) C4'-P energy: -18.658
bonds (distance) P-C4' energy: -31.234
flat angles C4'-P-C4' energy: -30.777
flat angles P-C4'-P energy: -16.322
tors. eta vs tors. theta energy: -43.272
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -497.388892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.388892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.795305 (E_RNA)
where:
Base-Base interactions energy: -366.756
where: short stacking energy: -143.211
Base-Backbone interact. energy: 0.041
local terms energy: -131.079923
where:
bonds (distance) C4'-P energy: -19.799
bonds (distance) P-C4' energy: -25.086
flat angles C4'-P-C4' energy: -22.712
flat angles P-C4'-P energy: -14.965
tors. eta vs tors. theta energy: -48.517
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: 8, replica: 7
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -474.503208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.503208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.251292 (E_RNA)
where:
Base-Base interactions energy: -340.729
where: short stacking energy: -129.869
Base-Backbone interact. energy: -0.007
local terms energy: -134.515301
where:
bonds (distance) C4'-P energy: -24.009
bonds (distance) P-C4' energy: -26.709
flat angles C4'-P-C4' energy: -21.795
flat angles P-C4'-P energy: -20.280
tors. eta vs tors. theta energy: -41.722
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: 9, replica: 4
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -482.183190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.183190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.931843 (E_RNA)
where:
Base-Base interactions energy: -349.163
where: short stacking energy: -139.987
Base-Backbone interact. energy: -0.001
local terms energy: -134.718292
where:
bonds (distance) C4'-P energy: -16.137
bonds (distance) P-C4' energy: -21.104
flat angles C4'-P-C4' energy: -29.940
flat angles P-C4'-P energy: -21.649
tors. eta vs tors. theta energy: -45.889
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -419.465388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.465388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.319516 (E_RNA)
where:
Base-Base interactions energy: -299.202
where: short stacking energy: -108.266
Base-Backbone interact. energy: -0.125
local terms energy: -125.363387
where:
bonds (distance) C4'-P energy: -15.291
bonds (distance) P-C4' energy: -27.406
flat angles C4'-P-C4' energy: -24.698
flat angles P-C4'-P energy: -23.371
tors. eta vs tors. theta energy: -34.597
Dist. restrs. and SS energy: 3.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -558.087039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.087039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.536057 (E_RNA)
where:
Base-Base interactions energy: -389.852
where: short stacking energy: -152.629
Base-Backbone interact. energy: -0.008
local terms energy: -168.676013
where:
bonds (distance) C4'-P energy: -27.473
bonds (distance) P-C4' energy: -28.820
flat angles C4'-P-C4' energy: -33.157
flat angles P-C4'-P energy: -29.762
tors. eta vs tors. theta energy: -49.464
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -546.601999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.601999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.084252 (E_RNA)
where:
Base-Base interactions energy: -387.846
where: short stacking energy: -155.418
Base-Backbone interact. energy: -0.005
local terms energy: -159.233361
where:
bonds (distance) C4'-P energy: -29.555
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -29.149
flat angles P-C4'-P energy: -21.077
tors. eta vs tors. theta energy: -50.824
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: 3, replica: 10
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -537.804897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.804897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.060961 (E_RNA)
where:
Base-Base interactions energy: -382.933
where: short stacking energy: -151.000
Base-Backbone interact. energy: -0.003
local terms energy: -155.124283
where:
bonds (distance) C4'-P energy: -21.909
bonds (distance) P-C4' energy: -26.984
flat angles C4'-P-C4' energy: -33.324
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -48.719
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: 6
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -519.973153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.973153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.485203 (E_RNA)
where:
Base-Base interactions energy: -375.813
where: short stacking energy: -145.490
Base-Backbone interact. energy: 0.363
local terms energy: -145.035250
where:
bonds (distance) C4'-P energy: -23.383
bonds (distance) P-C4' energy: -22.791
flat angles C4'-P-C4' energy: -30.303
flat angles P-C4'-P energy: -20.546
tors. eta vs tors. theta energy: -48.011
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -502.220521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.220521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.857960 (E_RNA)
where:
Base-Base interactions energy: -363.779
where: short stacking energy: -141.898
Base-Backbone interact. energy: -0.190
local terms energy: -139.169084
where:
bonds (distance) C4'-P energy: -19.928
bonds (distance) P-C4' energy: -30.400
flat angles C4'-P-C4' energy: -29.475
flat angles P-C4'-P energy: -15.667
tors. eta vs tors. theta energy: -43.698
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -507.720599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.720599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.614330 (E_RNA)
where:
Base-Base interactions energy: -365.102
where: short stacking energy: -136.220
Base-Backbone interact. energy: -0.009
local terms energy: -143.504019
where:
bonds (distance) C4'-P energy: -24.098
bonds (distance) P-C4' energy: -26.445
flat angles C4'-P-C4' energy: -29.450
flat angles P-C4'-P energy: -17.288
tors. eta vs tors. theta energy: -46.224
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -492.561978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.561978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.659785 (E_RNA)
where:
Base-Base interactions energy: -363.566
where: short stacking energy: -135.019
Base-Backbone interact. energy: -0.003
local terms energy: -130.497325
where:
bonds (distance) C4'-P energy: -21.361
bonds (distance) P-C4' energy: -17.144
flat angles C4'-P-C4' energy: -25.421
flat angles P-C4'-P energy: -20.063
tors. eta vs tors. theta energy: -46.508
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -491.139251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.139251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.535079 (E_RNA)
where:
Base-Base interactions energy: -355.626
where: short stacking energy: -141.705
Base-Backbone interact. energy: -0.284
local terms energy: -135.625804
where:
bonds (distance) C4'-P energy: -23.595
bonds (distance) P-C4' energy: -16.484
flat angles C4'-P-C4' energy: -24.400
flat angles P-C4'-P energy: -25.093
tors. eta vs tors. theta energy: -46.055
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: 8
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -433.425004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.425004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.642504 (E_RNA)
where:
Base-Base interactions energy: -313.996
where: short stacking energy: -114.083
Base-Backbone interact. energy: -0.414
local terms energy: -121.233039
where:
bonds (distance) C4'-P energy: -18.731
bonds (distance) P-C4' energy: -26.255
flat angles C4'-P-C4' energy: -26.536
flat angles P-C4'-P energy: -13.196
tors. eta vs tors. theta energy: -36.515
Dist. restrs. and SS energy: 2.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -477.386067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.386067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.648776 (E_RNA)
where:
Base-Base interactions energy: -337.959
where: short stacking energy: -123.875
Base-Backbone interact. energy: -0.172
local terms energy: -140.815920
where:
bonds (distance) C4'-P energy: -24.018
bonds (distance) P-C4' energy: -27.220
flat angles C4'-P-C4' energy: -28.837
flat angles P-C4'-P energy: -20.923
tors. eta vs tors. theta energy: -39.818
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -547.865628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.865628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.477247 (E_RNA)
where:
Base-Base interactions energy: -388.300
where: short stacking energy: -150.389
Base-Backbone interact. energy: -0.005
local terms energy: -160.171476
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -32.520
flat angles C4'-P-C4' energy: -28.928
flat angles P-C4'-P energy: -23.456
tors. eta vs tors. theta energy: -47.844
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: 2, replica: 1
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -545.950903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.950903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.164962 (E_RNA)
where:
Base-Base interactions energy: -384.945
where: short stacking energy: -150.635
Base-Backbone interact. energy: -0.003
local terms energy: -161.216750
where:
bonds (distance) C4'-P energy: -30.582
bonds (distance) P-C4' energy: -26.550
flat angles C4'-P-C4' energy: -32.770
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -48.551
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -530.519062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.519062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.238428 (E_RNA)
where:
Base-Base interactions energy: -382.822
where: short stacking energy: -152.666
Base-Backbone interact. energy: -0.001
local terms energy: -148.415280
where:
bonds (distance) C4'-P energy: -31.787
bonds (distance) P-C4' energy: -18.837
flat angles C4'-P-C4' energy: -30.207
flat angles P-C4'-P energy: -20.319
tors. eta vs tors. theta energy: -47.265
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: 4, replica: 9
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -524.737855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.737855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.326756 (E_RNA)
where:
Base-Base interactions energy: -365.365
where: short stacking energy: -144.183
Base-Backbone interact. energy: -0.002
local terms energy: -159.959460
where:
bonds (distance) C4'-P energy: -24.782
bonds (distance) P-C4' energy: -29.701
flat angles C4'-P-C4' energy: -35.159
flat angles P-C4'-P energy: -23.377
tors. eta vs tors. theta energy: -46.940
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: 6
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -505.276973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.276973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.709418 (E_RNA)
where:
Base-Base interactions energy: -367.297
where: short stacking energy: -143.071
Base-Backbone interact. energy: -0.043
local terms energy: -138.369871
where:
bonds (distance) C4'-P energy: -19.581
bonds (distance) P-C4' energy: -26.843
flat angles C4'-P-C4' energy: -28.835
flat angles P-C4'-P energy: -18.153
tors. eta vs tors. theta energy: -44.957
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: 3
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -486.826281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.826281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.210062 (E_RNA)
where:
Base-Base interactions energy: -333.071
where: short stacking energy: -118.977
Base-Backbone interact. energy: -0.748
local terms energy: -153.391697
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -31.201
flat angles C4'-P-C4' energy: -33.256
flat angles P-C4'-P energy: -24.086
tors. eta vs tors. theta energy: -39.206
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -493.518115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.518115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.659781 (E_RNA)
where:
Base-Base interactions energy: -348.514
where: short stacking energy: -139.067
Base-Backbone interact. energy: -0.001
local terms energy: -145.687880
where:
bonds (distance) C4'-P energy: -25.257
bonds (distance) P-C4' energy: -23.734
flat angles C4'-P-C4' energy: -28.321
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -44.200
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -454.123603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.123603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.319169 (E_RNA)
where:
Base-Base interactions energy: -325.952
where: short stacking energy: -114.660
Base-Backbone interact. energy: -1.266
local terms energy: -129.423277
where:
bonds (distance) C4'-P energy: -19.943
bonds (distance) P-C4' energy: -29.307
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -16.755
tors. eta vs tors. theta energy: -35.027
Dist. restrs. and SS energy: 2.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -484.399429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.399429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.021646 (E_RNA)
where:
Base-Base interactions energy: -357.455
where: short stacking energy: -144.017
Base-Backbone interact. energy: -0.213
local terms energy: -127.353266
where:
bonds (distance) C4'-P energy: -19.511
bonds (distance) P-C4' energy: -23.649
flat angles C4'-P-C4' energy: -23.567
flat angles P-C4'-P energy: -15.096
tors. eta vs tors. theta energy: -45.530
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: 10, replica: 4
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -469.541608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.541608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.197752 (E_RNA)
where:
Base-Base interactions energy: -336.434
where: short stacking energy: -125.966
Base-Backbone interact. energy: -0.011
local terms energy: -133.753222
where:
bonds (distance) C4'-P energy: -21.395
bonds (distance) P-C4' energy: -28.182
flat angles C4'-P-C4' energy: -20.834
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -40.963
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: 124
Temperature: 0.900000
Total energy: -546.284151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.284151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.443325 (E_RNA)
where:
Base-Base interactions energy: -384.620
where: short stacking energy: -146.413
Base-Backbone interact. energy: -0.006
local terms energy: -161.816791
where:
bonds (distance) C4'-P energy: -26.247
bonds (distance) P-C4' energy: -26.931
flat angles C4'-P-C4' energy: -33.819
flat angles P-C4'-P energy: -26.661
tors. eta vs tors. theta energy: -48.158
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -538.089901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.089901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.001772 (E_RNA)
where:
Base-Base interactions energy: -384.753
where: short stacking energy: -149.821
Base-Backbone interact. energy: -0.013
local terms energy: -154.235440
where:
bonds (distance) C4'-P energy: -28.611
bonds (distance) P-C4' energy: -24.942
flat angles C4'-P-C4' energy: -31.605
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -48.072
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -536.269428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.269428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.323429 (E_RNA)
where:
Base-Base interactions energy: -373.169
where: short stacking energy: -146.875
Base-Backbone interact. energy: -0.010
local terms energy: -163.144004
where:
bonds (distance) C4'-P energy: -27.560
bonds (distance) P-C4' energy: -28.736
flat angles C4'-P-C4' energy: -34.481
flat angles P-C4'-P energy: -25.902
tors. eta vs tors. theta energy: -46.465
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -510.716250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.716250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.264530 (E_RNA)
where:
Base-Base interactions energy: -354.291
where: short stacking energy: -135.169
Base-Backbone interact. energy: -0.617
local terms energy: -156.356336
where:
bonds (distance) C4'-P energy: -26.616
bonds (distance) P-C4' energy: -32.680
flat angles C4'-P-C4' energy: -26.437
flat angles P-C4'-P energy: -23.992
tors. eta vs tors. theta energy: -46.632
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: 5, replica: 6
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -516.807983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.807983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.877024 (E_RNA)
where:
Base-Base interactions energy: -362.565
where: short stacking energy: -130.287
Base-Backbone interact. energy: 0.113
local terms energy: -154.425316
where:
bonds (distance) C4'-P energy: -29.174
bonds (distance) P-C4' energy: -25.645
flat angles C4'-P-C4' energy: -28.913
flat angles P-C4'-P energy: -20.280
tors. eta vs tors. theta energy: -50.413
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: 3
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -497.200538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.200538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.819708 (E_RNA)
where:
Base-Base interactions energy: -356.897
where: short stacking energy: -138.186
Base-Backbone interact. energy: 2.194
local terms energy: -143.177175
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -28.501
flat angles C4'-P-C4' energy: -25.689
flat angles P-C4'-P energy: -19.549
tors. eta vs tors. theta energy: -41.722
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -485.992911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.992911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.416489 (E_RNA)
where:
Base-Base interactions energy: -342.668
where: short stacking energy: -130.625
Base-Backbone interact. energy: -0.005
local terms energy: -143.743946
where:
bonds (distance) C4'-P energy: -31.352
bonds (distance) P-C4' energy: -25.840
flat angles C4'-P-C4' energy: -28.877
flat angles P-C4'-P energy: -15.516
tors. eta vs tors. theta energy: -42.160
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: 8
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -437.003204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.003204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.118741 (E_RNA)
where:
Base-Base interactions energy: -313.425
where: short stacking energy: -121.507
Base-Backbone interact. energy: -0.004
local terms energy: -124.690154
where:
bonds (distance) C4'-P energy: -21.826
bonds (distance) P-C4' energy: -18.481
flat angles C4'-P-C4' energy: -31.449
flat angles P-C4'-P energy: -19.279
tors. eta vs tors. theta energy: -33.656
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: 9, replica: 4
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -500.311491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.311491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.368472 (E_RNA)
where:
Base-Base interactions energy: -361.133
where: short stacking energy: -139.380
Base-Backbone interact. energy: -0.015
local terms energy: -139.220981
where:
bonds (distance) C4'-P energy: -24.827
bonds (distance) P-C4' energy: -26.701
flat angles C4'-P-C4' energy: -26.839
flat angles P-C4'-P energy: -15.107
tors. eta vs tors. theta energy: -45.746
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: 10, replica: 7
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -464.489298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.489298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.746550 (E_RNA)
where:
Base-Base interactions energy: -344.713
where: short stacking energy: -125.602
Base-Backbone interact. energy: -0.005
local terms energy: -120.028371
where:
bonds (distance) C4'-P energy: -14.920
bonds (distance) P-C4' energy: -13.946
flat angles C4'-P-C4' energy: -29.254
flat angles P-C4'-P energy: -18.976
tors. eta vs tors. theta energy: -42.932
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: 1, replica: 1
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -548.852799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.852799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.903470 (E_RNA)
where:
Base-Base interactions energy: -386.816
where: short stacking energy: -154.880
Base-Backbone interact. energy: -0.021
local terms energy: -162.066689
where:
bonds (distance) C4'-P energy: -22.836
bonds (distance) P-C4' energy: -31.685
flat angles C4'-P-C4' energy: -33.309
flat angles P-C4'-P energy: -25.581
tors. eta vs tors. theta energy: -48.657
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: 2
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -540.827653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.827653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.202125 (E_RNA)
where:
Base-Base interactions energy: -384.057
where: short stacking energy: -148.541
Base-Backbone interact. energy: -0.011
local terms energy: -157.625600
where:
bonds (distance) C4'-P energy: -28.640
bonds (distance) P-C4' energy: -31.181
flat angles C4'-P-C4' energy: -28.920
flat angles P-C4'-P energy: -21.212
tors. eta vs tors. theta energy: -47.673
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -538.016321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.016321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.136011 (E_RNA)
where:
Base-Base interactions energy: -378.698
where: short stacking energy: -148.488
Base-Backbone interact. energy: -0.005
local terms energy: -159.433189
where:
bonds (distance) C4'-P energy: -22.248
bonds (distance) P-C4' energy: -30.246
flat angles C4'-P-C4' energy: -30.614
flat angles P-C4'-P energy: -25.627
tors. eta vs tors. theta energy: -50.698
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: 10
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -518.473647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.473647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.049712 (E_RNA)
where:
Base-Base interactions energy: -361.678
where: short stacking energy: -139.431
Base-Backbone interact. energy: -0.000
local terms energy: -157.555996
where:
bonds (distance) C4'-P energy: -26.596
bonds (distance) P-C4' energy: -29.440
flat angles C4'-P-C4' energy: -33.216
flat angles P-C4'-P energy: -19.507
tors. eta vs tors. theta energy: -48.798
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -518.593038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.593038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.071096 (E_RNA)
where:
Base-Base interactions energy: -375.201
where: short stacking energy: -147.873
Base-Backbone interact. energy: -0.018
local terms energy: -146.026515
where:
bonds (distance) C4'-P energy: -27.378
bonds (distance) P-C4' energy: -22.623
flat angles C4'-P-C4' energy: -25.474
flat angles P-C4'-P energy: -21.461
tors. eta vs tors. theta energy: -49.092
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -493.579427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.579427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.172506 (E_RNA)
where:
Base-Base interactions energy: -361.804
where: short stacking energy: -142.152
Base-Backbone interact. energy: -0.006
local terms energy: -133.336024
where:
bonds (distance) C4'-P energy: -21.068
bonds (distance) P-C4' energy: -23.403
flat angles C4'-P-C4' energy: -28.817
flat angles P-C4'-P energy: -13.981
tors. eta vs tors. theta energy: -46.067
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -483.850738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.850738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.255983 (E_RNA)
where:
Base-Base interactions energy: -349.966
where: short stacking energy: -136.148
Base-Backbone interact. energy: -0.493
local terms energy: -137.441876
where:
bonds (distance) C4'-P energy: -24.058
bonds (distance) P-C4' energy: -24.992
flat angles C4'-P-C4' energy: -29.156
flat angles P-C4'-P energy: -17.484
tors. eta vs tors. theta energy: -41.751
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.645 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -492.687375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.687375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.001187 (E_RNA)
where:
Base-Base interactions energy: -357.293
where: short stacking energy: -132.544
Base-Backbone interact. energy: -0.010
local terms energy: -135.698081
where:
bonds (distance) C4'-P energy: -22.071
bonds (distance) P-C4' energy: -20.238
flat angles C4'-P-C4' energy: -29.320
flat angles P-C4'-P energy: -19.182
tors. eta vs tors. theta energy: -44.887
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -417.870777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.870777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.242037 (E_RNA)
where:
Base-Base interactions energy: -298.772
where: short stacking energy: -101.146
Base-Backbone interact. energy: -0.133
local terms energy: -122.337361
where:
bonds (distance) C4'-P energy: -27.799
bonds (distance) P-C4' energy: -27.103
flat angles C4'-P-C4' energy: -19.578
flat angles P-C4'-P energy: -15.121
tors. eta vs tors. theta energy: -32.736
Dist. restrs. and SS energy: 3.371 (S_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: 125
Temperature: 1.350000
Total energy: -462.808967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.808967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.391500 (E_RNA)
where:
Base-Base interactions energy: -340.810
where: short stacking energy: -122.888
Base-Backbone interact. energy: -0.158
local terms energy: -123.423623
where:
bonds (distance) C4'-P energy: -17.616
bonds (distance) P-C4' energy: -21.757
flat angles C4'-P-C4' energy: -26.757
flat angles P-C4'-P energy: -18.446
tors. eta vs tors. theta energy: -38.848
Dist. restrs. and SS energy: 1.583 (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: 2
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -556.474385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.474385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.654878 (E_RNA)
where:
Base-Base interactions energy: -395.269
where: short stacking energy: -160.355
Base-Backbone interact. energy: -0.003
local terms energy: -161.382615
where:
bonds (distance) C4'-P energy: -26.661
bonds (distance) P-C4' energy: -27.152
flat angles C4'-P-C4' energy: -32.569
flat angles P-C4'-P energy: -23.466
tors. eta vs tors. theta energy: -51.534
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: 2, replica: 1
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -540.433613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.433613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.194259 (E_RNA)
where:
Base-Base interactions energy: -380.804
where: short stacking energy: -150.912
Base-Backbone interact. energy: -0.001
local terms energy: -160.389990
where:
bonds (distance) C4'-P energy: -28.052
bonds (distance) P-C4' energy: -27.907
flat angles C4'-P-C4' energy: -32.439
flat angles P-C4'-P energy: -21.755
tors. eta vs tors. theta energy: -50.237
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: 3, replica: 10
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -527.460933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.460933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.537682 (E_RNA)
where:
Base-Base interactions energy: -372.798
where: short stacking energy: -144.514
Base-Backbone interact. energy: -0.157
local terms energy: -154.587251
where:
bonds (distance) C4'-P energy: -26.188
bonds (distance) P-C4' energy: -31.365
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -43.908
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -534.043872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.043872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.505043 (E_RNA)
where:
Base-Base interactions energy: -371.249
where: short stacking energy: -146.248
Base-Backbone interact. energy: -0.004
local terms energy: -164.229742
where:
bonds (distance) C4'-P energy: -26.155
bonds (distance) P-C4' energy: -29.808
flat angles C4'-P-C4' energy: -31.322
flat angles P-C4'-P energy: -24.877
tors. eta vs tors. theta energy: -52.068
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -519.558884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.558884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.707964 (E_RNA)
where:
Base-Base interactions energy: -377.349
where: short stacking energy: -142.226
Base-Backbone interact. energy: -0.156
local terms energy: -143.694427
where:
bonds (distance) C4'-P energy: -19.527
bonds (distance) P-C4' energy: -23.120
flat angles C4'-P-C4' energy: -32.191
flat angles P-C4'-P energy: -21.197
tors. eta vs tors. theta energy: -47.659
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -497.111911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.111911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.763956 (E_RNA)
where:
Base-Base interactions energy: -367.255
where: short stacking energy: -147.107
Base-Backbone interact. energy: 0.635
local terms energy: -131.144623
where:
bonds (distance) C4'-P energy: -14.680
bonds (distance) P-C4' energy: -21.181
flat angles C4'-P-C4' energy: -33.838
flat angles P-C4'-P energy: -15.006
tors. eta vs tors. theta energy: -46.440
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: 7, replica: 4
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -500.455639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.455639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.936881 (E_RNA)
where:
Base-Base interactions energy: -350.096
where: short stacking energy: -136.007
Base-Backbone interact. energy: -0.157
local terms energy: -150.683719
where:
bonds (distance) C4'-P energy: -21.156
bonds (distance) P-C4' energy: -28.018
flat angles C4'-P-C4' energy: -32.048
flat angles P-C4'-P energy: -21.117
tors. eta vs tors. theta energy: -48.346
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -489.728960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.728960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.959886 (E_RNA)
where:
Base-Base interactions energy: -350.748
where: short stacking energy: -140.845
Base-Backbone interact. energy: -0.383
local terms energy: -141.047402
where:
bonds (distance) C4'-P energy: -23.407
bonds (distance) P-C4' energy: -21.827
flat angles C4'-P-C4' energy: -31.313
flat angles P-C4'-P energy: -17.747
tors. eta vs tors. theta energy: -46.753
Dist. restrs. and SS energy: 0.231 (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: 7
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -459.911928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.911928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.497576 (E_RNA)
where:
Base-Base interactions energy: -327.139
where: short stacking energy: -121.033
Base-Backbone interact. energy: -0.073
local terms energy: -133.285176
where:
bonds (distance) C4'-P energy: -27.724
bonds (distance) P-C4' energy: -18.951
flat angles C4'-P-C4' energy: -29.290
flat angles P-C4'-P energy: -16.964
tors. eta vs tors. theta energy: -40.356
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -413.731745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.731745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.741893 (E_RNA)
where:
Base-Base interactions energy: -302.822
where: short stacking energy: -112.891
Base-Backbone interact. energy: -0.145
local terms energy: -112.994917
where:
bonds (distance) C4'-P energy: -17.130
bonds (distance) P-C4' energy: -24.822
flat angles C4'-P-C4' energy: -24.128
flat angles P-C4'-P energy: -16.271
tors. eta vs tors. theta energy: -30.644
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -558.547538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.547538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.856288 (E_RNA)
where:
Base-Base interactions energy: -397.408
where: short stacking energy: -157.598
Base-Backbone interact. energy: -0.324
local terms energy: -161.124388
where:
bonds (distance) C4'-P energy: -27.684
bonds (distance) P-C4' energy: -28.587
flat angles C4'-P-C4' energy: -29.329
flat angles P-C4'-P energy: -23.064
tors. eta vs tors. theta energy: -52.462
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -550.045046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.045046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.059549 (E_RNA)
where:
Base-Base interactions energy: -387.226
where: short stacking energy: -155.335
Base-Backbone interact. energy: -0.007
local terms energy: -163.466496
where:
bonds (distance) C4'-P energy: -27.768
bonds (distance) P-C4' energy: -30.394
flat angles C4'-P-C4' energy: -34.983
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -51.325
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -524.972343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.972343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.560914 (E_RNA)
where:
Base-Base interactions energy: -374.319
where: short stacking energy: -149.774
Base-Backbone interact. energy: -0.004
local terms energy: -151.238195
where:
bonds (distance) C4'-P energy: -24.635
bonds (distance) P-C4' energy: -28.130
flat angles C4'-P-C4' energy: -29.081
flat angles P-C4'-P energy: -22.532
tors. eta vs tors. theta energy: -46.861
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -524.107800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.107800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.597581 (E_RNA)
where:
Base-Base interactions energy: -379.195
where: short stacking energy: -154.236
Base-Backbone interact. energy: 1.715
local terms energy: -147.417103
where:
bonds (distance) C4'-P energy: -25.774
bonds (distance) P-C4' energy: -26.663
flat angles C4'-P-C4' energy: -29.668
flat angles P-C4'-P energy: -16.126
tors. eta vs tors. theta energy: -49.187
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -517.996843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.996843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.067313 (E_RNA)
where:
Base-Base interactions energy: -372.205
where: short stacking energy: -145.366
Base-Backbone interact. energy: -0.125
local terms energy: -145.737820
where:
bonds (distance) C4'-P energy: -20.258
bonds (distance) P-C4' energy: -24.244
flat angles C4'-P-C4' energy: -30.346
flat angles P-C4'-P energy: -21.139
tors. eta vs tors. theta energy: -49.750
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: 6, replica: 4
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -512.302866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.302866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.552819 (E_RNA)
where:
Base-Base interactions energy: -361.200
where: short stacking energy: -139.562
Base-Backbone interact. energy: -0.001
local terms energy: -151.351382
where:
bonds (distance) C4'-P energy: -23.568
bonds (distance) P-C4' energy: -27.887
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -21.423
tors. eta vs tors. theta energy: -46.226
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: 5
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -489.486414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.486414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.001584 (E_RNA)
where:
Base-Base interactions energy: -345.407
where: short stacking energy: -134.494
Base-Backbone interact. energy: -0.094
local terms energy: -144.500112
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -24.404
flat angles C4'-P-C4' energy: -31.507
flat angles P-C4'-P energy: -17.279
tors. eta vs tors. theta energy: -45.374
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: 7
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -472.957361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.957361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.354585 (E_RNA)
where:
Base-Base interactions energy: -339.992
where: short stacking energy: -130.322
Base-Backbone interact. energy: -0.274
local terms energy: -133.478395
where:
bonds (distance) C4'-P energy: -26.891
bonds (distance) P-C4' energy: -28.283
flat angles C4'-P-C4' energy: -21.088
flat angles P-C4'-P energy: -19.800
tors. eta vs tors. theta energy: -37.415
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -478.544790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.544790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.383524 (E_RNA)
where:
Base-Base interactions energy: -360.877
where: short stacking energy: -135.692
Base-Backbone interact. energy: -0.118
local terms energy: -122.894185
where:
bonds (distance) C4'-P energy: -25.597
bonds (distance) P-C4' energy: -17.987
flat angles C4'-P-C4' energy: -17.367
flat angles P-C4'-P energy: -16.183
tors. eta vs tors. theta energy: -45.760
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.505 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -419.943977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.943977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.194950 (E_RNA)
where:
Base-Base interactions energy: -310.026
where: short stacking energy: -115.367
Base-Backbone interact. energy: -0.200
local terms energy: -114.968139
where:
bonds (distance) C4'-P energy: -23.914
bonds (distance) P-C4' energy: -21.296
flat angles C4'-P-C4' energy: -17.029
flat angles P-C4'-P energy: -13.679
tors. eta vs tors. theta energy: -39.051
Dist. restrs. and SS energy: 5.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -547.923779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.923779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.379814 (E_RNA)
where:
Base-Base interactions energy: -385.793
where: short stacking energy: -149.376
Base-Backbone interact. energy: 0.734
local terms energy: -163.490179
where:
bonds (distance) C4'-P energy: -26.279
bonds (distance) P-C4' energy: -29.286
flat angles C4'-P-C4' energy: -32.231
flat angles P-C4'-P energy: -26.558
tors. eta vs tors. theta energy: -49.137
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -542.693695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.693695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.309900 (E_RNA)
where:
Base-Base interactions energy: -383.593
where: short stacking energy: -155.098
Base-Backbone interact. energy: -0.166
local terms energy: -159.550833
where:
bonds (distance) C4'-P energy: -23.599
bonds (distance) P-C4' energy: -29.038
flat angles C4'-P-C4' energy: -36.701
flat angles P-C4'-P energy: -20.251
tors. eta vs tors. theta energy: -49.962
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -530.300182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.300182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.934878 (E_RNA)
where:
Base-Base interactions energy: -380.956
where: short stacking energy: -147.819
Base-Backbone interact. energy: -0.007
local terms energy: -150.268144
where:
bonds (distance) C4'-P energy: -24.570
bonds (distance) P-C4' energy: -25.946
flat angles C4'-P-C4' energy: -33.229
flat angles P-C4'-P energy: -17.640
tors. eta vs tors. theta energy: -48.884
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -516.179474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.179474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.130569 (E_RNA)
where:
Base-Base interactions energy: -368.670
where: short stacking energy: -149.613
Base-Backbone interact. energy: -0.294
local terms energy: -148.167026
where:
bonds (distance) C4'-P energy: -19.664
bonds (distance) P-C4' energy: -24.230
flat angles C4'-P-C4' energy: -32.105
flat angles P-C4'-P energy: -21.505
tors. eta vs tors. theta energy: -50.663
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: 5, replica: 4
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -515.851467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.851467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.615809 (E_RNA)
where:
Base-Base interactions energy: -368.872
where: short stacking energy: -146.854
Base-Backbone interact. energy: -0.333
local terms energy: -147.434502
where:
bonds (distance) C4'-P energy: -25.923
bonds (distance) P-C4' energy: -24.726
flat angles C4'-P-C4' energy: -30.854
flat angles P-C4'-P energy: -18.434
tors. eta vs tors. theta energy: -47.498
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -503.783764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.783764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.520580 (E_RNA)
where:
Base-Base interactions energy: -355.526
where: short stacking energy: -139.417
Base-Backbone interact. energy: -0.011
local terms energy: -148.984317
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -26.058
flat angles C4'-P-C4' energy: -28.205
flat angles P-C4'-P energy: -22.808
tors. eta vs tors. theta energy: -44.796
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -480.164598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.164598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.585104 (E_RNA)
where:
Base-Base interactions energy: -344.084
where: short stacking energy: -129.760
Base-Backbone interact. energy: -0.018
local terms energy: -136.701288
where:
bonds (distance) C4'-P energy: -29.000
bonds (distance) P-C4' energy: -26.856
flat angles C4'-P-C4' energy: -23.585
flat angles P-C4'-P energy: -15.855
tors. eta vs tors. theta energy: -41.405
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -467.978854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.978854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.622488 (E_RNA)
where:
Base-Base interactions energy: -339.694
where: short stacking energy: -133.119
Base-Backbone interact. energy: -0.489
local terms energy: -128.439533
where:
bonds (distance) C4'-P energy: -15.599
bonds (distance) P-C4' energy: -26.036
flat angles C4'-P-C4' energy: -27.122
flat angles P-C4'-P energy: -17.880
tors. eta vs tors. theta energy: -41.804
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: 128
Temperature: 1.300000
Total energy: -489.776864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.776864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.232055 (E_RNA)
where:
Base-Base interactions energy: -353.906
where: short stacking energy: -131.049
Base-Backbone interact. energy: -0.035
local terms energy: -137.649767
where:
bonds (distance) C4'-P energy: -21.764
bonds (distance) P-C4' energy: -27.506
flat angles C4'-P-C4' energy: -22.357
flat angles P-C4'-P energy: -20.110
tors. eta vs tors. theta energy: -45.913
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -400.445011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.445011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.148078 (E_RNA)
where:
Base-Base interactions energy: -284.533
where: short stacking energy: -93.269
Base-Backbone interact. energy: -0.205
local terms energy: -119.410024
where:
bonds (distance) C4'-P energy: -24.742
bonds (distance) P-C4' energy: -18.989
flat angles C4'-P-C4' energy: -25.619
flat angles P-C4'-P energy: -17.943
tors. eta vs tors. theta energy: -32.118
Dist. restrs. and SS energy: 3.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -540.663953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.663953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.867021 (E_RNA)
where:
Base-Base interactions energy: -379.389
where: short stacking energy: -148.737
Base-Backbone interact. energy: -0.478
local terms energy: -165.431059
where:
bonds (distance) C4'-P energy: -28.189
bonds (distance) P-C4' energy: -35.091
flat angles C4'-P-C4' energy: -32.847
flat angles P-C4'-P energy: -20.152
tors. eta vs tors. theta energy: -49.152
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.431 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -525.676742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.676742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.221869 (E_RNA)
where:
Base-Base interactions energy: -375.225
where: short stacking energy: -151.137
Base-Backbone interact. energy: -0.005
local terms energy: -150.991850
where:
bonds (distance) C4'-P energy: -19.965
bonds (distance) P-C4' energy: -27.467
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -25.330
tors. eta vs tors. theta energy: -46.335
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -528.226519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.226519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.273404 (E_RNA)
where:
Base-Base interactions energy: -382.894
where: short stacking energy: -147.700
Base-Backbone interact. energy: 0.095
local terms energy: -145.474353
where:
bonds (distance) C4'-P energy: -21.897
bonds (distance) P-C4' energy: -26.738
flat angles C4'-P-C4' energy: -30.770
flat angles P-C4'-P energy: -21.374
tors. eta vs tors. theta energy: -44.695
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: 4, replica: 10
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -523.986193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.986193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.636017 (E_RNA)
where:
Base-Base interactions energy: -373.723
where: short stacking energy: -147.862
Base-Backbone interact. energy: -0.002
local terms energy: -150.910632
where:
bonds (distance) C4'-P energy: -25.272
bonds (distance) P-C4' energy: -23.618
flat angles C4'-P-C4' energy: -28.826
flat angles P-C4'-P energy: -25.248
tors. eta vs tors. theta energy: -47.947
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -519.426841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.426841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.732775 (E_RNA)
where:
Base-Base interactions energy: -369.357
where: short stacking energy: -146.333
Base-Backbone interact. energy: -0.049
local terms energy: -150.473494
where:
bonds (distance) C4'-P energy: -27.458
bonds (distance) P-C4' energy: -24.491
flat angles C4'-P-C4' energy: -30.662
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -46.140
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -506.461461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.461461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.743992 (E_RNA)
where:
Base-Base interactions energy: -375.550
where: short stacking energy: -148.113
Base-Backbone interact. energy: -0.006
local terms energy: -131.187876
where:
bonds (distance) C4'-P energy: -25.041
bonds (distance) P-C4' energy: -24.498
flat angles C4'-P-C4' energy: -22.899
flat angles P-C4'-P energy: -13.169
tors. eta vs tors. theta energy: -45.580
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: 7, replica: 7
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -485.866749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.866749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.290965 (E_RNA)
where:
Base-Base interactions energy: -349.194
where: short stacking energy: -142.888
Base-Backbone interact. energy: -0.011
local terms energy: -137.086688
where:
bonds (distance) C4'-P energy: -19.484
bonds (distance) P-C4' energy: -18.857
flat angles C4'-P-C4' energy: -29.584
flat angles P-C4'-P energy: -20.182
tors. eta vs tors. theta energy: -48.980
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -488.226935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.226935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.672571 (E_RNA)
where:
Base-Base interactions energy: -341.665
where: short stacking energy: -130.252
Base-Backbone interact. energy: 1.480
local terms energy: -149.487541
where:
bonds (distance) C4'-P energy: -23.246
bonds (distance) P-C4' energy: -27.641
flat angles C4'-P-C4' energy: -31.229
flat angles P-C4'-P energy: -18.370
tors. eta vs tors. theta energy: -49.001
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -466.441497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.441497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.343682 (E_RNA)
where:
Base-Base interactions energy: -337.860
where: short stacking energy: -127.702
Base-Backbone interact. energy: -0.001
local terms energy: -129.482325
where:
bonds (distance) C4'-P energy: -26.314
bonds (distance) P-C4' energy: -18.523
flat angles C4'-P-C4' energy: -23.880
flat angles P-C4'-P energy: -17.032
tors. eta vs tors. theta energy: -43.733
Dist. restrs. and SS energy: 0.902 (S_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: 129
Temperature: 1.350000
Total energy: -429.984415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.984415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.029642 (E_RNA)
where:
Base-Base interactions energy: -305.685
where: short stacking energy: -119.614
Base-Backbone interact. energy: -0.192
local terms energy: -125.207395
where:
bonds (distance) C4'-P energy: -24.156
bonds (distance) P-C4' energy: -18.678
flat angles C4'-P-C4' energy: -31.157
flat angles P-C4'-P energy: -16.481
tors. eta vs tors. theta energy: -34.735
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -540.481938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.481938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.914435 (E_RNA)
where:
Base-Base interactions energy: -378.655
where: short stacking energy: -148.973
Base-Backbone interact. energy: -0.005
local terms energy: -162.254407
where:
bonds (distance) C4'-P energy: -28.258
bonds (distance) P-C4' energy: -28.068
flat angles C4'-P-C4' energy: -32.061
flat angles P-C4'-P energy: -24.063
tors. eta vs tors. theta energy: -49.804
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: 2, replica: 1
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -541.289954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.289954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.857782 (E_RNA)
where:
Base-Base interactions energy: -387.143
where: short stacking energy: -146.386
Base-Backbone interact. energy: -0.281
local terms energy: -154.541144
where:
bonds (distance) C4'-P energy: -18.977
bonds (distance) P-C4' energy: -28.045
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -51.740
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -533.387628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.387628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.440668 (E_RNA)
where:
Base-Base interactions energy: -379.582
where: short stacking energy: -143.448
Base-Backbone interact. energy: -0.006
local terms energy: -153.852516
where:
bonds (distance) C4'-P energy: -27.124
bonds (distance) P-C4' energy: -27.625
flat angles C4'-P-C4' energy: -31.082
flat angles P-C4'-P energy: -21.143
tors. eta vs tors. theta energy: -46.878
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: 2
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -523.681152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.681152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.070966 (E_RNA)
where:
Base-Base interactions energy: -370.197
where: short stacking energy: -137.035
Base-Backbone interact. energy: -0.414
local terms energy: -153.459378
where:
bonds (distance) C4'-P energy: -28.543
bonds (distance) P-C4' energy: -23.650
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -48.384
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -510.351895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.351895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.685967 (E_RNA)
where:
Base-Base interactions energy: -361.569
where: short stacking energy: -142.907
Base-Backbone interact. energy: -0.048
local terms energy: -149.069219
where:
bonds (distance) C4'-P energy: -28.946
bonds (distance) P-C4' energy: -27.271
flat angles C4'-P-C4' energy: -28.919
flat angles P-C4'-P energy: -19.369
tors. eta vs tors. theta energy: -44.564
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -500.257977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.257977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.857008 (E_RNA)
where:
Base-Base interactions energy: -352.634
where: short stacking energy: -142.037
Base-Backbone interact. energy: -0.010
local terms energy: -148.212993
where:
bonds (distance) C4'-P energy: -27.288
bonds (distance) P-C4' energy: -25.647
flat angles C4'-P-C4' energy: -29.747
flat angles P-C4'-P energy: -20.988
tors. eta vs tors. theta energy: -44.542
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: 7, replica: 3
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -494.607925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.607925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.803161 (E_RNA)
where:
Base-Base interactions energy: -359.315
where: short stacking energy: -134.508
Base-Backbone interact. energy: 2.898
local terms energy: -138.450008
where:
bonds (distance) C4'-P energy: -18.387
bonds (distance) P-C4' energy: -25.174
flat angles C4'-P-C4' energy: -29.728
flat angles P-C4'-P energy: -21.279
tors. eta vs tors. theta energy: -43.881
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -501.542779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.542779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.504061 (E_RNA)
where:
Base-Base interactions energy: -366.845
where: short stacking energy: -139.398
Base-Backbone interact. energy: -0.005
local terms energy: -135.941262
where:
bonds (distance) C4'-P energy: -21.069
bonds (distance) P-C4' energy: -22.618
flat angles C4'-P-C4' energy: -25.860
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -44.579
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -475.222402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.222402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.430635 (E_RNA)
where:
Base-Base interactions energy: -345.539
where: short stacking energy: -133.770
Base-Backbone interact. energy: -0.014
local terms energy: -129.878245
where:
bonds (distance) C4'-P energy: -18.728
bonds (distance) P-C4' energy: -25.192
flat angles C4'-P-C4' energy: -28.653
flat angles P-C4'-P energy: -13.623
tors. eta vs tors. theta energy: -43.682
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: 8
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -453.245410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.245410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.701504 (E_RNA)
where:
Base-Base interactions energy: -327.800
where: short stacking energy: -122.482
Base-Backbone interact. energy: -0.002
local terms energy: -125.898919
where:
bonds (distance) C4'-P energy: -18.454
bonds (distance) P-C4' energy: -25.677
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -13.443
tors. eta vs tors. theta energy: -38.361
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: 6
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -556.361167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.361167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.558947 (E_RNA)
where:
Base-Base interactions energy: -386.457
where: short stacking energy: -157.835
Base-Backbone interact. energy: -0.161
local terms energy: -169.940522
where:
bonds (distance) C4'-P energy: -30.847
bonds (distance) P-C4' energy: -31.718
flat angles C4'-P-C4' energy: -29.603
flat angles P-C4'-P energy: -24.254
tors. eta vs tors. theta energy: -53.519
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: 1
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -540.729104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.729104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.821059 (E_RNA)
where:
Base-Base interactions energy: -375.904
where: short stacking energy: -146.920
Base-Backbone interact. energy: -0.021
local terms energy: -165.895878
where:
bonds (distance) C4'-P energy: -30.028
bonds (distance) P-C4' energy: -31.617
flat angles C4'-P-C4' energy: -33.367
flat angles P-C4'-P energy: -22.429
tors. eta vs tors. theta energy: -48.456
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -528.566614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.566614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.998892 (E_RNA)
where:
Base-Base interactions energy: -377.214
where: short stacking energy: -146.570
Base-Backbone interact. energy: -0.036
local terms energy: -151.749008
where:
bonds (distance) C4'-P energy: -29.433
bonds (distance) P-C4' energy: -23.665
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -25.256
tors. eta vs tors. theta energy: -44.189
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -521.606023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.606023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.299030 (E_RNA)
where:
Base-Base interactions energy: -370.481
where: short stacking energy: -142.470
Base-Backbone interact. energy: -0.161
local terms energy: -151.856409
where:
bonds (distance) C4'-P energy: -21.715
bonds (distance) P-C4' energy: -27.046
flat angles C4'-P-C4' energy: -31.133
flat angles P-C4'-P energy: -22.209
tors. eta vs tors. theta energy: -49.754
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -520.355254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.355254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.736889 (E_RNA)
where:
Base-Base interactions energy: -363.389
where: short stacking energy: -143.015
Base-Backbone interact. energy: -0.005
local terms energy: -157.341980
where:
bonds (distance) C4'-P energy: -29.107
bonds (distance) P-C4' energy: -27.423
flat angles C4'-P-C4' energy: -32.855
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -47.284
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: 4
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -505.904846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.904846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.558424 (E_RNA)
where:
Base-Base interactions energy: -361.652
where: short stacking energy: -146.409
Base-Backbone interact. energy: -0.617
local terms energy: -144.289414
where:
bonds (distance) C4'-P energy: -22.934
bonds (distance) P-C4' energy: -24.168
flat angles C4'-P-C4' energy: -28.927
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -45.582
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: 7, replica: 3
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -504.135503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.135503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.350422 (E_RNA)
where:
Base-Base interactions energy: -354.629
where: short stacking energy: -135.979
Base-Backbone interact. energy: 0.605
local terms energy: -152.434052
where:
bonds (distance) C4'-P energy: -21.501
bonds (distance) P-C4' energy: -30.667
flat angles C4'-P-C4' energy: -29.845
flat angles P-C4'-P energy: -24.906
tors. eta vs tors. theta energy: -45.514
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -483.337426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.337426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.236757 (E_RNA)
where:
Base-Base interactions energy: -358.630
where: short stacking energy: -136.709
Base-Backbone interact. energy: -0.006
local terms energy: -127.246547
where:
bonds (distance) C4'-P energy: -20.658
bonds (distance) P-C4' energy: -22.445
flat angles C4'-P-C4' energy: -26.029
flat angles P-C4'-P energy: -12.858
tors. eta vs tors. theta energy: -45.257
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -477.137983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.137983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.653793 (E_RNA)
where:
Base-Base interactions energy: -347.608
where: short stacking energy: -132.990
Base-Backbone interact. energy: -0.066
local terms energy: -130.085636
where:
bonds (distance) C4'-P energy: -30.347
bonds (distance) P-C4' energy: -21.103
flat angles C4'-P-C4' energy: -18.249
flat angles P-C4'-P energy: -16.716
tors. eta vs tors. theta energy: -43.671
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -469.680087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.680087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.755244 (E_RNA)
where:
Base-Base interactions energy: -339.487
where: short stacking energy: -133.681
Base-Backbone interact. energy: 0.462
local terms energy: -132.730502
where:
bonds (distance) C4'-P energy: -22.124
bonds (distance) P-C4' energy: -24.000
flat angles C4'-P-C4' energy: -27.997
flat angles P-C4'-P energy: -21.456
tors. eta vs tors. theta energy: -37.153
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -550.001052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.001052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.315304 (E_RNA)
where:
Base-Base interactions energy: -385.141
where: short stacking energy: -156.999
Base-Backbone interact. energy: -0.002
local terms energy: -165.172490
where:
bonds (distance) C4'-P energy: -28.461
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -33.351
flat angles P-C4'-P energy: -24.460
tors. eta vs tors. theta energy: -50.061
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -539.541225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.541225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.241771 (E_RNA)
where:
Base-Base interactions energy: -375.599
where: short stacking energy: -147.017
Base-Backbone interact. energy: 1.146
local terms energy: -165.789337
where:
bonds (distance) C4'-P energy: -31.335
bonds (distance) P-C4' energy: -29.838
flat angles C4'-P-C4' energy: -35.154
flat angles P-C4'-P energy: -22.854
tors. eta vs tors. theta energy: -46.608
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -541.498954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.498954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.761839 (E_RNA)
where:
Base-Base interactions energy: -388.881
where: short stacking energy: -147.616
Base-Backbone interact. energy: -0.002
local terms energy: -152.878558
where:
bonds (distance) C4'-P energy: -27.707
bonds (distance) P-C4' energy: -29.893
flat angles C4'-P-C4' energy: -28.532
flat angles P-C4'-P energy: -19.612
tors. eta vs tors. theta energy: -47.135
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -525.730032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.730032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.926394 (E_RNA)
where:
Base-Base interactions energy: -369.038
where: short stacking energy: -139.776
Base-Backbone interact. energy: -0.002
local terms energy: -157.130562
where:
bonds (distance) C4'-P energy: -23.920
bonds (distance) P-C4' energy: -31.561
flat angles C4'-P-C4' energy: -34.151
flat angles P-C4'-P energy: -18.807
tors. eta vs tors. theta energy: -48.692
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -510.020860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.020860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.447333 (E_RNA)
where:
Base-Base interactions energy: -361.420
where: short stacking energy: -140.851
Base-Backbone interact. energy: -0.015
local terms energy: -151.256843
where:
bonds (distance) C4'-P energy: -25.882
bonds (distance) P-C4' energy: -21.846
flat angles C4'-P-C4' energy: -29.580
flat angles P-C4'-P energy: -24.810
tors. eta vs tors. theta energy: -49.138
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.245 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -507.863570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.863570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.305057 (E_RNA)
where:
Base-Base interactions energy: -361.692
where: short stacking energy: -137.831
Base-Backbone interact. energy: -0.008
local terms energy: -146.604582
where:
bonds (distance) C4'-P energy: -25.905
bonds (distance) P-C4' energy: -24.416
flat angles C4'-P-C4' energy: -28.311
flat angles P-C4'-P energy: -22.708
tors. eta vs tors. theta energy: -45.266
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -499.092666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.092666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.513412 (E_RNA)
where:
Base-Base interactions energy: -356.381
where: short stacking energy: -134.773
Base-Backbone interact. energy: -0.119
local terms energy: -144.208215
where:
bonds (distance) C4'-P energy: -24.599
bonds (distance) P-C4' energy: -28.834
flat angles C4'-P-C4' energy: -27.462
flat angles P-C4'-P energy: -16.511
tors. eta vs tors. theta energy: -46.802
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -477.494181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.494181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.270949 (E_RNA)
where:
Base-Base interactions energy: -343.692
where: short stacking energy: -137.572
Base-Backbone interact. energy: -0.104
local terms energy: -134.475014
where:
bonds (distance) C4'-P energy: -18.207
bonds (distance) P-C4' energy: -23.190
flat angles C4'-P-C4' energy: -26.790
flat angles P-C4'-P energy: -19.732
tors. eta vs tors. theta energy: -46.556
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: 9, replica: 8
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -484.145043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.145043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.578253 (E_RNA)
where:
Base-Base interactions energy: -348.256
where: short stacking energy: -129.231
Base-Backbone interact. energy: -0.002
local terms energy: -136.319920
where:
bonds (distance) C4'-P energy: -21.367
bonds (distance) P-C4' energy: -21.587
flat angles C4'-P-C4' energy: -29.590
flat angles P-C4'-P energy: -16.590
tors. eta vs tors. theta energy: -47.186
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: 10, replica: 7
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -472.320673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.320673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.932871 (E_RNA)
where:
Base-Base interactions energy: -342.420
where: short stacking energy: -140.087
Base-Backbone interact. energy: -0.033
local terms energy: -130.479595
where:
bonds (distance) C4'-P energy: -23.398
bonds (distance) P-C4' energy: -19.812
flat angles C4'-P-C4' energy: -23.971
flat angles P-C4'-P energy: -18.027
tors. eta vs tors. theta energy: -45.272
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -544.756830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.756830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.033101 (E_RNA)
where:
Base-Base interactions energy: -389.491
where: short stacking energy: -150.175
Base-Backbone interact. energy: -0.030
local terms energy: -155.511149
where:
bonds (distance) C4'-P energy: -22.840
bonds (distance) P-C4' energy: -30.398
flat angles C4'-P-C4' energy: -29.657
flat angles P-C4'-P energy: -29.084
tors. eta vs tors. theta energy: -43.531
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -534.981999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.981999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.109426 (E_RNA)
where:
Base-Base interactions energy: -376.633
where: short stacking energy: -147.075
Base-Backbone interact. energy: -0.639
local terms energy: -157.837143
where:
bonds (distance) C4'-P energy: -29.759
bonds (distance) P-C4' energy: -24.832
flat angles C4'-P-C4' energy: -34.916
flat angles P-C4'-P energy: -20.865
tors. eta vs tors. theta energy: -47.465
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: 1
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -531.198916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.198916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.017074 (E_RNA)
where:
Base-Base interactions energy: -374.360
where: short stacking energy: -144.891
Base-Backbone interact. energy: -0.177
local terms energy: -157.480554
where:
bonds (distance) C4'-P energy: -30.907
bonds (distance) P-C4' energy: -23.098
flat angles C4'-P-C4' energy: -28.995
flat angles P-C4'-P energy: -23.906
tors. eta vs tors. theta energy: -50.575
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -528.853717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.853717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.999957 (E_RNA)
where:
Base-Base interactions energy: -372.042
where: short stacking energy: -144.021
Base-Backbone interact. energy: -0.015
local terms energy: -156.942693
where:
bonds (distance) C4'-P energy: -24.073
bonds (distance) P-C4' energy: -34.186
flat angles C4'-P-C4' energy: -34.448
flat angles P-C4'-P energy: -19.079
tors. eta vs tors. theta energy: -45.157
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -507.148386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.148386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.511907 (E_RNA)
where:
Base-Base interactions energy: -353.712
where: short stacking energy: -136.668
Base-Backbone interact. energy: -0.600
local terms energy: -153.200433
where:
bonds (distance) C4'-P energy: -27.353
bonds (distance) P-C4' energy: -24.398
flat angles C4'-P-C4' energy: -30.119
flat angles P-C4'-P energy: -25.765
tors. eta vs tors. theta energy: -45.566
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -507.438269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.438269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.215461 (E_RNA)
where:
Base-Base interactions energy: -362.083
where: short stacking energy: -146.242
Base-Backbone interact. energy: -0.007
local terms energy: -147.050890
where:
bonds (distance) C4'-P energy: -19.409
bonds (distance) P-C4' energy: -30.867
flat angles C4'-P-C4' energy: -29.988
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -42.836
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -487.965998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.965998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.551918 (E_RNA)
where:
Base-Base interactions energy: -347.773
where: short stacking energy: -126.748
Base-Backbone interact. energy: -0.014
local terms energy: -141.510956
where:
bonds (distance) C4'-P energy: -25.726
bonds (distance) P-C4' energy: -21.424
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -18.595
tors. eta vs tors. theta energy: -46.135
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -502.769018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.769018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.201530 (E_RNA)
where:
Base-Base interactions energy: -356.171
where: short stacking energy: -142.858
Base-Backbone interact. energy: -0.000
local terms energy: -147.029937
where:
bonds (distance) C4'-P energy: -24.038
bonds (distance) P-C4' energy: -28.589
flat angles C4'-P-C4' energy: -28.824
flat angles P-C4'-P energy: -19.500
tors. eta vs tors. theta energy: -46.080
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -487.213270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.213270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.016299 (E_RNA)
where:
Base-Base interactions energy: -352.587
where: short stacking energy: -136.032
Base-Backbone interact. energy: -0.067
local terms energy: -135.363091
where:
bonds (distance) C4'-P energy: -21.579
bonds (distance) P-C4' energy: -29.762
flat angles C4'-P-C4' energy: -26.857
flat angles P-C4'-P energy: -16.608
tors. eta vs tors. theta energy: -40.558
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -480.836519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.836519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.296193 (E_RNA)
where:
Base-Base interactions energy: -339.848
where: short stacking energy: -133.995
Base-Backbone interact. energy: 0.675
local terms energy: -142.123364
where:
bonds (distance) C4'-P energy: -21.319
bonds (distance) P-C4' energy: -18.488
flat angles C4'-P-C4' energy: -34.358
flat angles P-C4'-P energy: -20.573
tors. eta vs tors. theta energy: -47.385
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: 2
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -542.179703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.179703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.470893 (E_RNA)
where:
Base-Base interactions energy: -382.161
where: short stacking energy: -153.459
Base-Backbone interact. energy: -0.028
local terms energy: -160.281855
where:
bonds (distance) C4'-P energy: -26.908
bonds (distance) P-C4' energy: -29.802
flat angles C4'-P-C4' energy: -30.254
flat angles P-C4'-P energy: -24.435
tors. eta vs tors. theta energy: -48.883
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -536.727624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.727624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.974599 (E_RNA)
where:
Base-Base interactions energy: -378.982
where: short stacking energy: -144.455
Base-Backbone interact. energy: -0.042
local terms energy: -158.254626
where:
bonds (distance) C4'-P energy: -29.032
bonds (distance) P-C4' energy: -30.028
flat angles C4'-P-C4' energy: -30.480
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -46.318
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -527.674467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.674467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.570223 (E_RNA)
where:
Base-Base interactions energy: -386.245
where: short stacking energy: -150.060
Base-Backbone interact. energy: -0.009
local terms energy: -142.315995
where:
bonds (distance) C4'-P energy: -17.908
bonds (distance) P-C4' energy: -26.223
flat angles C4'-P-C4' energy: -28.581
flat angles P-C4'-P energy: -18.912
tors. eta vs tors. theta energy: -50.692
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: 4, replica: 1
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -534.244779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.244779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.434314 (E_RNA)
where:
Base-Base interactions energy: -372.028
where: short stacking energy: -142.934
Base-Backbone interact. energy: -0.735
local terms energy: -161.687711
where:
bonds (distance) C4'-P energy: -25.635
bonds (distance) P-C4' energy: -30.524
flat angles C4'-P-C4' energy: -32.998
flat angles P-C4'-P energy: -22.470
tors. eta vs tors. theta energy: -50.062
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -512.620968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.620968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.116545 (E_RNA)
where:
Base-Base interactions energy: -357.392
where: short stacking energy: -135.054
Base-Backbone interact. energy: 1.508
local terms energy: -157.232294
where:
bonds (distance) C4'-P energy: -28.664
bonds (distance) P-C4' energy: -32.373
flat angles C4'-P-C4' energy: -32.361
flat angles P-C4'-P energy: -17.430
tors. eta vs tors. theta energy: -46.403
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: 6, replica: 9
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -493.076406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.076406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.843988 (E_RNA)
where:
Base-Base interactions energy: -353.559
where: short stacking energy: -137.375
Base-Backbone interact. energy: -0.064
local terms energy: -140.220702
where:
bonds (distance) C4'-P energy: -20.995
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -29.412
flat angles P-C4'-P energy: -16.988
tors. eta vs tors. theta energy: -46.326
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: 5
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -502.856146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.856146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.725226 (E_RNA)
where:
Base-Base interactions energy: -357.387
where: short stacking energy: -145.239
Base-Backbone interact. energy: -0.000
local terms energy: -146.338083
where:
bonds (distance) C4'-P energy: -28.408
bonds (distance) P-C4' energy: -21.138
flat angles C4'-P-C4' energy: -30.574
flat angles P-C4'-P energy: -18.947
tors. eta vs tors. theta energy: -47.272
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: 8, replica: 3
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -477.766522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.766522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.233483 (E_RNA)
where:
Base-Base interactions energy: -342.710
where: short stacking energy: -129.999
Base-Backbone interact. energy: -0.017
local terms energy: -135.542526
where:
bonds (distance) C4'-P energy: -20.285
bonds (distance) P-C4' energy: -24.966
flat angles C4'-P-C4' energy: -30.235
flat angles P-C4'-P energy: -19.771
tors. eta vs tors. theta energy: -40.286
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -477.740015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.740015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.356653 (E_RNA)
where:
Base-Base interactions energy: -333.231
where: short stacking energy: -123.531
Base-Backbone interact. energy: -0.066
local terms energy: -145.059264
where:
bonds (distance) C4'-P energy: -29.377
bonds (distance) P-C4' energy: -22.165
flat angles C4'-P-C4' energy: -28.884
flat angles P-C4'-P energy: -23.158
tors. eta vs tors. theta energy: -41.475
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -486.633265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.633265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.814780 (E_RNA)
where:
Base-Base interactions energy: -357.667
where: short stacking energy: -134.060
Base-Backbone interact. energy: -0.002
local terms energy: -129.145423
where:
bonds (distance) C4'-P energy: -19.395
bonds (distance) P-C4' energy: -19.669
flat angles C4'-P-C4' energy: -24.720
flat angles P-C4'-P energy: -18.245
tors. eta vs tors. theta energy: -47.116
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: 1, replica: 2
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -543.852798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.852798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.390133 (E_RNA)
where:
Base-Base interactions energy: -382.528
where: short stacking energy: -153.645
Base-Backbone interact. energy: -0.043
local terms energy: -161.819249
where:
bonds (distance) C4'-P energy: -27.130
bonds (distance) P-C4' energy: -28.892
flat angles C4'-P-C4' energy: -33.930
flat angles P-C4'-P energy: -21.166
tors. eta vs tors. theta energy: -50.702
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -531.240131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.240131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.608039 (E_RNA)
where:
Base-Base interactions energy: -368.893
where: short stacking energy: -143.418
Base-Backbone interact. energy: -0.030
local terms energy: -162.685414
where:
bonds (distance) C4'-P energy: -30.032
bonds (distance) P-C4' energy: -30.122
flat angles C4'-P-C4' energy: -32.929
flat angles P-C4'-P energy: -22.710
tors. eta vs tors. theta energy: -46.893
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: 6
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -526.960650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.960650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.492216 (E_RNA)
where:
Base-Base interactions energy: -377.861
where: short stacking energy: -149.205
Base-Backbone interact. energy: -0.130
local terms energy: -151.991112
where:
bonds (distance) C4'-P energy: -24.434
bonds (distance) P-C4' energy: -28.173
flat angles C4'-P-C4' energy: -31.827
flat angles P-C4'-P energy: -19.460
tors. eta vs tors. theta energy: -48.097
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.490 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -544.958330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.958330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.340540 (E_RNA)
where:
Base-Base interactions energy: -387.336
where: short stacking energy: -149.705
Base-Backbone interact. energy: -0.421
local terms energy: -157.583591
where:
bonds (distance) C4'-P energy: -27.724
bonds (distance) P-C4' energy: -22.620
flat angles C4'-P-C4' energy: -32.092
flat angles P-C4'-P energy: -24.256
tors. eta vs tors. theta energy: -50.891
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: 4
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -519.397971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.397971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.921800 (E_RNA)
where:
Base-Base interactions energy: -372.252
where: short stacking energy: -145.700
Base-Backbone interact. energy: -0.001
local terms energy: -147.668770
where:
bonds (distance) C4'-P energy: -25.788
bonds (distance) P-C4' energy: -23.931
flat angles C4'-P-C4' energy: -27.104
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -48.795
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: 6, replica: 5
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -506.541123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.541123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.038385 (E_RNA)
where:
Base-Base interactions energy: -356.026
where: short stacking energy: -141.178
Base-Backbone interact. energy: -0.289
local terms energy: -150.723435
where:
bonds (distance) C4'-P energy: -24.110
bonds (distance) P-C4' energy: -25.250
flat angles C4'-P-C4' energy: -29.854
flat angles P-C4'-P energy: -25.784
tors. eta vs tors. theta energy: -45.725
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -498.184971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.184971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.569374 (E_RNA)
where:
Base-Base interactions energy: -351.141
where: short stacking energy: -142.481
Base-Backbone interact. energy: -0.009
local terms energy: -147.419034
where:
bonds (distance) C4'-P energy: -22.407
bonds (distance) P-C4' energy: -33.461
flat angles C4'-P-C4' energy: -25.405
flat angles P-C4'-P energy: -23.002
tors. eta vs tors. theta energy: -43.145
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: 8, replica: 3
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -498.490471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.490471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.758834 (E_RNA)
where:
Base-Base interactions energy: -349.078
where: short stacking energy: -137.148
Base-Backbone interact. energy: -0.001
local terms energy: -149.679416
where:
bonds (distance) C4'-P energy: -29.422
bonds (distance) P-C4' energy: -21.836
flat angles C4'-P-C4' energy: -29.138
flat angles P-C4'-P energy: -24.368
tors. eta vs tors. theta energy: -44.916
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: 7
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -485.996489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.996489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.268985 (E_RNA)
where:
Base-Base interactions energy: -352.037
where: short stacking energy: -129.443
Base-Backbone interact. energy: -0.002
local terms energy: -135.230805
where:
bonds (distance) C4'-P energy: -15.241
bonds (distance) P-C4' energy: -24.394
flat angles C4'-P-C4' energy: -31.855
flat angles P-C4'-P energy: -18.993
tors. eta vs tors. theta energy: -44.747
Dist. restrs. and SS energy: 1.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -488.947176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.947176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.883410 (E_RNA)
where:
Base-Base interactions energy: -348.020
where: short stacking energy: -132.481
Base-Backbone interact. energy: -0.003
local terms energy: -141.860513
where:
bonds (distance) C4'-P energy: -25.428
bonds (distance) P-C4' energy: -20.687
flat angles C4'-P-C4' energy: -29.546
flat angles P-C4'-P energy: -18.987
tors. eta vs tors. theta energy: -47.212
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -553.045806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.045806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.180278 (E_RNA)
where:
Base-Base interactions energy: -389.352
where: short stacking energy: -155.419
Base-Backbone interact. energy: -0.061
local terms energy: -163.766802
where:
bonds (distance) C4'-P energy: -28.258
bonds (distance) P-C4' energy: -27.799
flat angles C4'-P-C4' energy: -33.243
flat angles P-C4'-P energy: -24.766
tors. eta vs tors. theta energy: -49.701
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -547.517077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.517077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.558729 (E_RNA)
where:
Base-Base interactions energy: -385.439
where: short stacking energy: -147.875
Base-Backbone interact. energy: -0.001
local terms energy: -162.118616
where:
bonds (distance) C4'-P energy: -28.967
bonds (distance) P-C4' energy: -31.231
flat angles C4'-P-C4' energy: -30.482
flat angles P-C4'-P energy: -22.778
tors. eta vs tors. theta energy: -48.661
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -529.739186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.739186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.073134 (E_RNA)
where:
Base-Base interactions energy: -375.093
where: short stacking energy: -145.877
Base-Backbone interact. energy: -0.052
local terms energy: -154.928071
where:
bonds (distance) C4'-P energy: -25.351
bonds (distance) P-C4' energy: -28.589
flat angles C4'-P-C4' energy: -33.006
flat angles P-C4'-P energy: -22.109
tors. eta vs tors. theta energy: -45.873
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: 1
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -523.441494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.441494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.836356 (E_RNA)
where:
Base-Base interactions energy: -366.829
where: short stacking energy: -138.081
Base-Backbone interact. energy: -0.589
local terms energy: -156.418986
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -34.046
flat angles P-C4'-P energy: -23.033
tors. eta vs tors. theta energy: -46.632
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -516.408284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.408284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.134880 (E_RNA)
where:
Base-Base interactions energy: -375.457
where: short stacking energy: -147.889
Base-Backbone interact. energy: -0.001
local terms energy: -141.676885
where:
bonds (distance) C4'-P energy: -20.907
bonds (distance) P-C4' energy: -24.092
flat angles C4'-P-C4' energy: -32.355
flat angles P-C4'-P energy: -20.598
tors. eta vs tors. theta energy: -43.725
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -516.190555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.190555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.637133 (E_RNA)
where:
Base-Base interactions energy: -364.647
where: short stacking energy: -144.050
Base-Backbone interact. energy: -0.006
local terms energy: -152.329096
where:
bonds (distance) C4'-P energy: -25.904
bonds (distance) P-C4' energy: -25.107
flat angles C4'-P-C4' energy: -29.118
flat angles P-C4'-P energy: -27.612
tors. eta vs tors. theta energy: -44.588
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -504.221920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.221920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.465060 (E_RNA)
where:
Base-Base interactions energy: -354.523
where: short stacking energy: -133.653
Base-Backbone interact. energy: -0.005
local terms energy: -149.937048
where:
bonds (distance) C4'-P energy: -25.870
bonds (distance) P-C4' energy: -26.915
flat angles C4'-P-C4' energy: -26.697
flat angles P-C4'-P energy: -21.830
tors. eta vs tors. theta energy: -48.625
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -495.532225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.532225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.389764 (E_RNA)
where:
Base-Base interactions energy: -350.876
where: short stacking energy: -136.145
Base-Backbone interact. energy: -0.009
local terms energy: -145.505540
where:
bonds (distance) C4'-P energy: -26.122
bonds (distance) P-C4' energy: -28.210
flat angles C4'-P-C4' energy: -30.210
flat angles P-C4'-P energy: -16.690
tors. eta vs tors. theta energy: -44.273
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -479.303827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.303827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.918815 (E_RNA)
where:
Base-Base interactions energy: -351.162
where: short stacking energy: -135.770
Base-Backbone interact. energy: -0.001
local terms energy: -128.755565
where:
bonds (distance) C4'-P energy: -22.067
bonds (distance) P-C4' energy: -23.579
flat angles C4'-P-C4' energy: -26.331
flat angles P-C4'-P energy: -14.348
tors. eta vs tors. theta energy: -42.431
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: 7
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -483.827127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.827127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.982098 (E_RNA)
where:
Base-Base interactions energy: -350.704
where: short stacking energy: -129.839
Base-Backbone interact. energy: -0.236
local terms energy: -133.041375
where:
bonds (distance) C4'-P energy: -17.251
bonds (distance) P-C4' energy: -22.337
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -43.025
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: 1, replica: 2
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -543.655317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.655317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.816903 (E_RNA)
where:
Base-Base interactions energy: -383.936
where: short stacking energy: -146.252
Base-Backbone interact. energy: -0.000
local terms energy: -159.880634
where:
bonds (distance) C4'-P energy: -24.678
bonds (distance) P-C4' energy: -30.709
flat angles C4'-P-C4' energy: -31.998
flat angles P-C4'-P energy: -25.937
tors. eta vs tors. theta energy: -46.559
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -550.577529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.577529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.762017 (E_RNA)
where:
Base-Base interactions energy: -385.720
where: short stacking energy: -147.996
Base-Backbone interact. energy: -0.002
local terms energy: -165.039694
where:
bonds (distance) C4'-P energy: -26.788
bonds (distance) P-C4' energy: -31.561
flat angles C4'-P-C4' energy: -33.895
flat angles P-C4'-P energy: -23.102
tors. eta vs tors. theta energy: -49.694
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -523.088788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.088788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.474535 (E_RNA)
where:
Base-Base interactions energy: -371.726
where: short stacking energy: -139.920
Base-Backbone interact. energy: -0.004
local terms energy: -151.745018
where:
bonds (distance) C4'-P energy: -26.652
bonds (distance) P-C4' energy: -25.492
flat angles C4'-P-C4' energy: -26.262
flat angles P-C4'-P energy: -26.811
tors. eta vs tors. theta energy: -46.527
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -517.175308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.175308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.373620 (E_RNA)
where:
Base-Base interactions energy: -375.782
where: short stacking energy: -148.615
Base-Backbone interact. energy: -0.001
local terms energy: -141.590780
where:
bonds (distance) C4'-P energy: -28.546
bonds (distance) P-C4' energy: -17.584
flat angles C4'-P-C4' energy: -29.648
flat angles P-C4'-P energy: -17.019
tors. eta vs tors. theta energy: -48.793
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -512.873085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.873085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.168919 (E_RNA)
where:
Base-Base interactions energy: -365.881
where: short stacking energy: -142.956
Base-Backbone interact. energy: -0.160
local terms energy: -147.611661
where:
bonds (distance) C4'-P energy: -28.322
bonds (distance) P-C4' energy: -28.256
flat angles C4'-P-C4' energy: -30.409
flat angles P-C4'-P energy: -16.044
tors. eta vs tors. theta energy: -44.582
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -510.779647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.779647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.608793 (E_RNA)
where:
Base-Base interactions energy: -364.862
where: short stacking energy: -139.644
Base-Backbone interact. energy: -0.006
local terms energy: -146.762745
where:
bonds (distance) C4'-P energy: -21.473
bonds (distance) P-C4' energy: -25.123
flat angles C4'-P-C4' energy: -31.976
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -44.667
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -510.042146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.042146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.448417 (E_RNA)
where:
Base-Base interactions energy: -372.215
where: short stacking energy: -145.475
Base-Backbone interact. energy: -0.103
local terms energy: -140.947581
where:
bonds (distance) C4'-P energy: -18.481
bonds (distance) P-C4' energy: -28.802
flat angles C4'-P-C4' energy: -26.009
flat angles P-C4'-P energy: -21.145
tors. eta vs tors. theta energy: -46.510
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -487.616354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.616354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.060250 (E_RNA)
where:
Base-Base interactions energy: -354.077
where: short stacking energy: -131.922
Base-Backbone interact. energy: -0.106
local terms energy: -133.877153
where:
bonds (distance) C4'-P energy: -22.902
bonds (distance) P-C4' energy: -22.570
flat angles C4'-P-C4' energy: -22.595
flat angles P-C4'-P energy: -20.849
tors. eta vs tors. theta energy: -44.962
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: 8
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -467.110227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.110227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.960740 (E_RNA)
where:
Base-Base interactions energy: -345.019
where: short stacking energy: -126.577
Base-Backbone interact. energy: -0.335
local terms energy: -122.606648
where:
bonds (distance) C4'-P energy: -22.387
bonds (distance) P-C4' energy: -18.481
flat angles C4'-P-C4' energy: -21.915
flat angles P-C4'-P energy: -19.812
tors. eta vs tors. theta energy: -40.011
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: 7
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -474.971578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.971578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.418384 (E_RNA)
where:
Base-Base interactions energy: -339.412
where: short stacking energy: -125.006
Base-Backbone interact. energy: -0.007
local terms energy: -136.438343
where:
bonds (distance) C4'-P energy: -23.740
bonds (distance) P-C4' energy: -23.232
flat angles C4'-P-C4' energy: -29.238
flat angles P-C4'-P energy: -19.398
tors. eta vs tors. theta energy: -40.829
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -550.094390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.094390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.251214 (E_RNA)
where:
Base-Base interactions energy: -383.934
where: short stacking energy: -157.316
Base-Backbone interact. energy: -0.028
local terms energy: -166.289412
where:
bonds (distance) C4'-P energy: -29.767
bonds (distance) P-C4' energy: -31.752
flat angles C4'-P-C4' energy: -30.314
flat angles P-C4'-P energy: -26.344
tors. eta vs tors. theta energy: -48.112
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -538.861506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.861506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.260551 (E_RNA)
where:
Base-Base interactions energy: -372.708
where: short stacking energy: -152.017
Base-Backbone interact. energy: -0.002
local terms energy: -166.549882
where:
bonds (distance) C4'-P energy: -24.973
bonds (distance) P-C4' energy: -31.496
flat angles C4'-P-C4' energy: -33.395
flat angles P-C4'-P energy: -25.639
tors. eta vs tors. theta energy: -51.047
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -523.229731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.229731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.527314 (E_RNA)
where:
Base-Base interactions energy: -363.625
where: short stacking energy: -142.465
Base-Backbone interact. energy: -0.032
local terms energy: -160.104281
where:
bonds (distance) C4'-P energy: -21.340
bonds (distance) P-C4' energy: -33.669
flat angles C4'-P-C4' energy: -32.424
flat angles P-C4'-P energy: -25.304
tors. eta vs tors. theta energy: -47.368
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -509.067694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.067694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.203948 (E_RNA)
where:
Base-Base interactions energy: -366.366
where: short stacking energy: -139.027
Base-Backbone interact. energy: -0.166
local terms energy: -142.913454
where:
bonds (distance) C4'-P energy: -26.798
bonds (distance) P-C4' energy: -24.561
flat angles C4'-P-C4' energy: -29.040
flat angles P-C4'-P energy: -19.803
tors. eta vs tors. theta energy: -42.711
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -510.581958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.581958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.121568 (E_RNA)
where:
Base-Base interactions energy: -360.568
where: short stacking energy: -140.246
Base-Backbone interact. energy: -0.142
local terms energy: -150.410810
where:
bonds (distance) C4'-P energy: -24.035
bonds (distance) P-C4' energy: -33.915
flat angles C4'-P-C4' energy: -25.803
flat angles P-C4'-P energy: -23.054
tors. eta vs tors. theta energy: -43.603
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -520.645894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.645894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.960860 (E_RNA)
where:
Base-Base interactions energy: -361.293
where: short stacking energy: -142.398
Base-Backbone interact. energy: 3.150
local terms energy: -162.818047
where:
bonds (distance) C4'-P energy: -25.725
bonds (distance) P-C4' energy: -32.301
flat angles C4'-P-C4' energy: -32.210
flat angles P-C4'-P energy: -25.767
tors. eta vs tors. theta energy: -46.815
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: 9
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -512.711722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.711722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.895277 (E_RNA)
where:
Base-Base interactions energy: -369.095
where: short stacking energy: -149.557
Base-Backbone interact. energy: -0.022
local terms energy: -143.778544
where:
bonds (distance) C4'-P energy: -25.344
bonds (distance) P-C4' energy: -18.783
flat angles C4'-P-C4' energy: -33.297
flat angles P-C4'-P energy: -20.302
tors. eta vs tors. theta energy: -46.053
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -505.344408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.344408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.658817 (E_RNA)
where:
Base-Base interactions energy: -352.821
where: short stacking energy: -139.741
Base-Backbone interact. energy: -0.025
local terms energy: -152.813385
where:
bonds (distance) C4'-P energy: -29.355
bonds (distance) P-C4' energy: -29.390
flat angles C4'-P-C4' energy: -28.653
flat angles P-C4'-P energy: -18.813
tors. eta vs tors. theta energy: -46.602
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -460.097689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.097689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.595013 (E_RNA)
where:
Base-Base interactions energy: -343.479
where: short stacking energy: -123.640
Base-Backbone interact. energy: -0.007
local terms energy: -117.214856
where:
bonds (distance) C4'-P energy: -18.894
bonds (distance) P-C4' energy: -20.939
flat angles C4'-P-C4' energy: -20.096
flat angles P-C4'-P energy: -16.856
tors. eta vs tors. theta energy: -40.430
Dist. restrs. and SS energy: 0.497 (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: 7
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -467.230631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.230631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.580155 (E_RNA)
where:
Base-Base interactions energy: -339.038
where: short stacking energy: -130.063
Base-Backbone interact. energy: -0.003
local terms energy: -128.539382
where:
bonds (distance) C4'-P energy: -13.068
bonds (distance) P-C4' energy: -27.857
flat angles C4'-P-C4' energy: -28.074
flat angles P-C4'-P energy: -17.599
tors. eta vs tors. theta energy: -41.942
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: 1, replica: 10
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -548.838130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.838130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.959969 (E_RNA)
where:
Base-Base interactions energy: -380.359
where: short stacking energy: -150.794
Base-Backbone interact. energy: 0.281
local terms energy: -168.881494
where:
bonds (distance) C4'-P energy: -30.474
bonds (distance) P-C4' energy: -33.630
flat angles C4'-P-C4' energy: -32.277
flat angles P-C4'-P energy: -23.114
tors. eta vs tors. theta energy: -49.387
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: 2
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -546.740947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.740947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.538247 (E_RNA)
where:
Base-Base interactions energy: -387.894
where: short stacking energy: -152.707
Base-Backbone interact. energy: -0.004
local terms energy: -160.640816
where:
bonds (distance) C4'-P energy: -32.961
bonds (distance) P-C4' energy: -22.263
flat angles C4'-P-C4' energy: -29.862
flat angles P-C4'-P energy: -23.541
tors. eta vs tors. theta energy: -52.014
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: 3, replica: 5
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -531.232567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.232567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.400613 (E_RNA)
where:
Base-Base interactions energy: -379.888
where: short stacking energy: -146.660
Base-Backbone interact. energy: -0.031
local terms energy: -151.481088
where:
bonds (distance) C4'-P energy: -24.334
bonds (distance) P-C4' energy: -26.128
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -17.399
tors. eta vs tors. theta energy: -51.961
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: 139
Temperature: 1.050000
Total energy: -525.054134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.054134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.936355 (E_RNA)
where:
Base-Base interactions energy: -376.371
where: short stacking energy: -150.900
Base-Backbone interact. energy: -0.004
local terms energy: -149.561593
where:
bonds (distance) C4'-P energy: -24.993
bonds (distance) P-C4' energy: -19.618
flat angles C4'-P-C4' energy: -32.226
flat angles P-C4'-P energy: -22.002
tors. eta vs tors. theta energy: -50.724
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: 5, replica: 6
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -520.101115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.101115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.435148 (E_RNA)
where:
Base-Base interactions energy: -358.867
where: short stacking energy: -136.395
Base-Backbone interact. energy: -0.239
local terms energy: -161.328833
where:
bonds (distance) C4'-P energy: -28.143
bonds (distance) P-C4' energy: -30.472
flat angles C4'-P-C4' energy: -32.510
flat angles P-C4'-P energy: -23.157
tors. eta vs tors. theta energy: -47.047
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -513.312736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.312736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.765914 (E_RNA)
where:
Base-Base interactions energy: -368.798
where: short stacking energy: -141.745
Base-Backbone interact. energy: -0.033
local terms energy: -144.934842
where:
bonds (distance) C4'-P energy: -23.916
bonds (distance) P-C4' energy: -20.922
flat angles C4'-P-C4' energy: -30.582
flat angles P-C4'-P energy: -23.415
tors. eta vs tors. theta energy: -46.101
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: 9
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -492.204259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.204259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.579746 (E_RNA)
where:
Base-Base interactions energy: -344.344
where: short stacking energy: -129.229
Base-Backbone interact. energy: -0.028
local terms energy: -148.207451
where:
bonds (distance) C4'-P energy: -28.834
bonds (distance) P-C4' energy: -24.468
flat angles C4'-P-C4' energy: -33.428
flat angles P-C4'-P energy: -18.590
tors. eta vs tors. theta energy: -42.888
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -492.383776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.383776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.894436 (E_RNA)
where:
Base-Base interactions energy: -360.132
where: short stacking energy: -144.974
Base-Backbone interact. energy: -0.006
local terms energy: -132.756026
where:
bonds (distance) C4'-P energy: -16.408
bonds (distance) P-C4' energy: -22.356
flat angles C4'-P-C4' energy: -28.331
flat angles P-C4'-P energy: -19.444
tors. eta vs tors. theta energy: -46.217
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -461.164513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.164513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.439168 (E_RNA)
where:
Base-Base interactions energy: -341.168
where: short stacking energy: -134.974
Base-Backbone interact. energy: -0.250
local terms energy: -120.678256
where:
bonds (distance) C4'-P energy: -18.050
bonds (distance) P-C4' energy: -15.164
flat angles C4'-P-C4' energy: -27.444
flat angles P-C4'-P energy: -17.294
tors. eta vs tors. theta energy: -42.726
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -467.370346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.370346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.170801 (E_RNA)
where:
Base-Base interactions energy: -346.205
where: short stacking energy: -133.352
Base-Backbone interact. energy: -0.003
local terms energy: -121.963165
where:
bonds (distance) C4'-P energy: -13.355
bonds (distance) P-C4' energy: -21.619
flat angles C4'-P-C4' energy: -24.311
flat angles P-C4'-P energy: -18.032
tors. eta vs tors. theta energy: -44.645
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: 1, replica: 2
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -546.326363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.326363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.927439 (E_RNA)
where:
Base-Base interactions energy: -380.092
where: short stacking energy: -148.769
Base-Backbone interact. energy: -0.003
local terms energy: -166.832031
where:
bonds (distance) C4'-P energy: -30.356
bonds (distance) P-C4' energy: -28.681
flat angles C4'-P-C4' energy: -33.733
flat angles P-C4'-P energy: -23.865
tors. eta vs tors. theta energy: -50.197
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: 2, replica: 10
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -534.246504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.246504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.517617 (E_RNA)
where:
Base-Base interactions energy: -377.253
where: short stacking energy: -143.324
Base-Backbone interact. energy: 0.258
local terms energy: -158.320370
where:
bonds (distance) C4'-P energy: -30.730
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -33.652
flat angles P-C4'-P energy: -19.478
tors. eta vs tors. theta energy: -46.161
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -530.532989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.532989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.875969 (E_RNA)
where:
Base-Base interactions energy: -374.940
where: short stacking energy: -143.433
Base-Backbone interact. energy: -0.129
local terms energy: -155.807265
where:
bonds (distance) C4'-P energy: -25.907
bonds (distance) P-C4' energy: -27.976
flat angles C4'-P-C4' energy: -28.835
flat angles P-C4'-P energy: -25.072
tors. eta vs tors. theta energy: -48.016
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -518.356251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.356251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.767406 (E_RNA)
where:
Base-Base interactions energy: -367.420
where: short stacking energy: -144.300
Base-Backbone interact. energy: -0.005
local terms energy: -151.341890
where:
bonds (distance) C4'-P energy: -25.310
bonds (distance) P-C4' energy: -27.129
flat angles C4'-P-C4' energy: -28.691
flat angles P-C4'-P energy: -19.988
tors. eta vs tors. theta energy: -50.225
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: 5, replica: 3
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -516.141564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.141564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.238799 (E_RNA)
where:
Base-Base interactions energy: -371.141
where: short stacking energy: -133.776
Base-Backbone interact. energy: -0.002
local terms energy: -146.095017
where:
bonds (distance) C4'-P energy: -23.001
bonds (distance) P-C4' energy: -34.001
flat angles C4'-P-C4' energy: -28.460
flat angles P-C4'-P energy: -15.025
tors. eta vs tors. theta energy: -45.608
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -512.144581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.144581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.172885 (E_RNA)
where:
Base-Base interactions energy: -364.255
where: short stacking energy: -145.446
Base-Backbone interact. energy: -0.213
local terms energy: -148.704641
where:
bonds (distance) C4'-P energy: -28.611
bonds (distance) P-C4' energy: -21.440
flat angles C4'-P-C4' energy: -28.820
flat angles P-C4'-P energy: -24.868
tors. eta vs tors. theta energy: -44.967
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -518.195462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.195462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.506908 (E_RNA)
where:
Base-Base interactions energy: -371.025
where: short stacking energy: -138.542
Base-Backbone interact. energy: -0.003
local terms energy: -147.571543
where:
bonds (distance) C4'-P energy: -22.730
bonds (distance) P-C4' energy: -26.542
flat angles C4'-P-C4' energy: -30.815
flat angles P-C4'-P energy: -21.584
tors. eta vs tors. theta energy: -45.900
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -476.482516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.482516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.770517 (E_RNA)
where:
Base-Base interactions energy: -351.067
where: short stacking energy: -136.560
Base-Backbone interact. energy: -0.079
local terms energy: -125.624307
where:
bonds (distance) C4'-P energy: -23.955
bonds (distance) P-C4' energy: -19.777
flat angles C4'-P-C4' energy: -26.284
flat angles P-C4'-P energy: -9.666
tors. eta vs tors. theta energy: -45.942
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: 7
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -475.533438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.533438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.794834 (E_RNA)
where:
Base-Base interactions energy: -352.142
where: short stacking energy: -135.600
Base-Backbone interact. energy: -0.019
local terms energy: -123.633896
where:
bonds (distance) C4'-P energy: -13.335
bonds (distance) P-C4' energy: -23.923
flat angles C4'-P-C4' energy: -26.962
flat angles P-C4'-P energy: -16.595
tors. eta vs tors. theta energy: -42.820
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -465.171907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.171907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.399899 (E_RNA)
where:
Base-Base interactions energy: -344.331
where: short stacking energy: -129.633
Base-Backbone interact. energy: -0.081
local terms energy: -120.988178
where:
bonds (distance) C4'-P energy: -16.693
bonds (distance) P-C4' energy: -21.409
flat angles C4'-P-C4' energy: -19.765
flat angles P-C4'-P energy: -18.527
tors. eta vs tors. theta energy: -44.594
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: 2
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -544.750273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.750273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.295560 (E_RNA)
where:
Base-Base interactions energy: -385.236
where: short stacking energy: -144.746
Base-Backbone interact. energy: -0.024
local terms energy: -160.035500
where:
bonds (distance) C4'-P energy: -30.285
bonds (distance) P-C4' energy: -28.141
flat angles C4'-P-C4' energy: -27.845
flat angles P-C4'-P energy: -24.045
tors. eta vs tors. theta energy: -49.719
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: 2, replica: 10
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -534.930002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.930002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.360977 (E_RNA)
where:
Base-Base interactions energy: -382.844
where: short stacking energy: -146.462
Base-Backbone interact. energy: -0.001
local terms energy: -152.516552
where:
bonds (distance) C4'-P energy: -23.631
bonds (distance) P-C4' energy: -27.760
flat angles C4'-P-C4' energy: -29.988
flat angles P-C4'-P energy: -22.134
tors. eta vs tors. theta energy: -49.004
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: 1
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -533.236150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.236150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.406266 (E_RNA)
where:
Base-Base interactions energy: -373.782
where: short stacking energy: -143.004
Base-Backbone interact. energy: -0.044
local terms energy: -161.410141
where:
bonds (distance) C4'-P energy: -25.485
bonds (distance) P-C4' energy: -32.986
flat angles C4'-P-C4' energy: -31.105
flat angles P-C4'-P energy: -24.759
tors. eta vs tors. theta energy: -47.076
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -525.764765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.764765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.159179 (E_RNA)
where:
Base-Base interactions energy: -375.018
where: short stacking energy: -149.547
Base-Backbone interact. energy: -0.413
local terms energy: -150.728419
where:
bonds (distance) C4'-P energy: -24.878
bonds (distance) P-C4' energy: -18.563
flat angles C4'-P-C4' energy: -33.880
flat angles P-C4'-P energy: -23.662
tors. eta vs tors. theta energy: -49.746
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -519.993517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.993517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.284810 (E_RNA)
where:
Base-Base interactions energy: -376.730
where: short stacking energy: -144.522
Base-Backbone interact. energy: -0.319
local terms energy: -143.365501
where:
bonds (distance) C4'-P energy: -18.644
bonds (distance) P-C4' energy: -28.192
flat angles C4'-P-C4' energy: -29.565
flat angles P-C4'-P energy: -26.774
tors. eta vs tors. theta energy: -40.190
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -500.658437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.658437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.893122 (E_RNA)
where:
Base-Base interactions energy: -355.863
where: short stacking energy: -133.336
Base-Backbone interact. energy: -0.057
local terms energy: -145.150548
where:
bonds (distance) C4'-P energy: -24.834
bonds (distance) P-C4' energy: -23.874
flat angles C4'-P-C4' energy: -32.200
flat angles P-C4'-P energy: -21.643
tors. eta vs tors. theta energy: -42.601
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -504.505773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.505773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.744746 (E_RNA)
where:
Base-Base interactions energy: -352.936
where: short stacking energy: -135.279
Base-Backbone interact. energy: -0.000
local terms energy: -151.808755
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -22.528
flat angles C4'-P-C4' energy: -31.725
flat angles P-C4'-P energy: -24.478
tors. eta vs tors. theta energy: -45.841
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -482.757820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.757820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.175491 (E_RNA)
where:
Base-Base interactions energy: -340.017
where: short stacking energy: -128.903
Base-Backbone interact. energy: -0.167
local terms energy: -142.991503
where:
bonds (distance) C4'-P energy: -25.920
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -25.478
flat angles P-C4'-P energy: -21.956
tors. eta vs tors. theta energy: -42.409
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -467.187908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.187908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.843221 (E_RNA)
where:
Base-Base interactions energy: -342.279
where: short stacking energy: -130.459
Base-Backbone interact. energy: -0.722
local terms energy: -125.186420
where:
bonds (distance) C4'-P energy: -22.060
bonds (distance) P-C4' energy: -23.512
flat angles C4'-P-C4' energy: -23.209
flat angles P-C4'-P energy: -10.951
tors. eta vs tors. theta energy: -45.453
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -466.958563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.958563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.966613 (E_RNA)
where:
Base-Base interactions energy: -344.277
where: short stacking energy: -128.287
Base-Backbone interact. energy: -0.128
local terms energy: -123.561548
where:
bonds (distance) C4'-P energy: -21.317
bonds (distance) P-C4' energy: -23.258
flat angles C4'-P-C4' energy: -24.108
flat angles P-C4'-P energy: -8.992
tors. eta vs tors. theta energy: -45.886
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -538.889163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.889163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.084710 (E_RNA)
where:
Base-Base interactions energy: -374.479
where: short stacking energy: -148.961
Base-Backbone interact. energy: -0.021
local terms energy: -164.584395
where:
bonds (distance) C4'-P energy: -32.843
bonds (distance) P-C4' energy: -29.104
flat angles C4'-P-C4' energy: -30.581
flat angles P-C4'-P energy: -26.615
tors. eta vs tors. theta energy: -45.441
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -536.123785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.123785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.094498 (E_RNA)
where:
Base-Base interactions energy: -379.509
where: short stacking energy: -151.412
Base-Backbone interact. energy: -0.001
local terms energy: -157.688202
where:
bonds (distance) C4'-P energy: -29.101
bonds (distance) P-C4' energy: -29.074
flat angles C4'-P-C4' energy: -28.973
flat angles P-C4'-P energy: -19.208
tors. eta vs tors. theta energy: -51.332
Dist. restrs. and SS energy: 0.971 (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: 142
Temperature: 1.000000
Total energy: -529.829876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.829876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.185314 (E_RNA)
where:
Base-Base interactions energy: -388.585
where: short stacking energy: -153.194
Base-Backbone interact. energy: -0.009
local terms energy: -143.843933
where:
bonds (distance) C4'-P energy: -21.062
bonds (distance) P-C4' energy: -24.070
flat angles C4'-P-C4' energy: -31.454
flat angles P-C4'-P energy: -18.978
tors. eta vs tors. theta energy: -48.280
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.253 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -519.128417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.128417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.495578 (E_RNA)
where:
Base-Base interactions energy: -366.593
where: short stacking energy: -144.925
Base-Backbone interact. energy: -0.157
local terms energy: -152.796068
where:
bonds (distance) C4'-P energy: -22.969
bonds (distance) P-C4' energy: -31.878
flat angles C4'-P-C4' energy: -30.330
flat angles P-C4'-P energy: -21.650
tors. eta vs tors. theta energy: -45.968
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -518.061370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.061370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.083298 (E_RNA)
where:
Base-Base interactions energy: -368.592
where: short stacking energy: -139.362
Base-Backbone interact. energy: -0.193
local terms energy: -149.591595
where:
bonds (distance) C4'-P energy: -24.035
bonds (distance) P-C4' energy: -30.542
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -22.828
tors. eta vs tors. theta energy: -45.493
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -516.300775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.300775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.370107 (E_RNA)
where:
Base-Base interactions energy: -373.388
where: short stacking energy: -142.738
Base-Backbone interact. energy: -0.002
local terms energy: -143.503376
where:
bonds (distance) C4'-P energy: -22.002
bonds (distance) P-C4' energy: -25.378
flat angles C4'-P-C4' energy: -30.218
flat angles P-C4'-P energy: -17.517
tors. eta vs tors. theta energy: -48.388
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -505.280568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.280568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.596345 (E_RNA)
where:
Base-Base interactions energy: -350.940
where: short stacking energy: -135.667
Base-Backbone interact. energy: -0.147
local terms energy: -154.509384
where:
bonds (distance) C4'-P energy: -28.491
bonds (distance) P-C4' energy: -32.039
flat angles C4'-P-C4' energy: -25.583
flat angles P-C4'-P energy: -22.265
tors. eta vs tors. theta energy: -46.131
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: 6
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -469.414971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.414971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.076699 (E_RNA)
where:
Base-Base interactions energy: -341.102
where: short stacking energy: -129.522
Base-Backbone interact. energy: 2.173
local terms energy: -131.147618
where:
bonds (distance) C4'-P energy: -19.966
bonds (distance) P-C4' energy: -25.546
flat angles C4'-P-C4' energy: -23.455
flat angles P-C4'-P energy: -21.992
tors. eta vs tors. theta energy: -40.188
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: 9, replica: 7
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -475.239879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.239879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.344291 (E_RNA)
where:
Base-Base interactions energy: -352.312
where: short stacking energy: -135.132
Base-Backbone interact. energy: 0.646
local terms energy: -124.678441
where:
bonds (distance) C4'-P energy: -10.258
bonds (distance) P-C4' energy: -21.157
flat angles C4'-P-C4' energy: -26.219
flat angles P-C4'-P energy: -20.767
tors. eta vs tors. theta energy: -46.278
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -489.641835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.641835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.397535 (E_RNA)
where:
Base-Base interactions energy: -345.283
where: short stacking energy: -138.229
Base-Backbone interact. energy: -0.795
local terms energy: -144.319480
where:
bonds (distance) C4'-P energy: -20.863
bonds (distance) P-C4' energy: -24.656
flat angles C4'-P-C4' energy: -27.261
flat angles P-C4'-P energy: -24.247
tors. eta vs tors. theta energy: -47.292
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -543.784340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.784340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.138711 (E_RNA)
where:
Base-Base interactions energy: -384.389
where: short stacking energy: -149.988
Base-Backbone interact. energy: -0.246
local terms energy: -159.503832
where:
bonds (distance) C4'-P energy: -24.731
bonds (distance) P-C4' energy: -29.681
flat angles C4'-P-C4' energy: -29.423
flat angles P-C4'-P energy: -25.975
tors. eta vs tors. theta energy: -49.694
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: 2, replica: 1
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -526.377380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.377380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.531474 (E_RNA)
where:
Base-Base interactions energy: -373.852
where: short stacking energy: -148.441
Base-Backbone interact. energy: -0.008
local terms energy: -154.721291
where:
bonds (distance) C4'-P energy: -27.133
bonds (distance) P-C4' energy: -27.895
flat angles C4'-P-C4' energy: -30.815
flat angles P-C4'-P energy: -23.359
tors. eta vs tors. theta energy: -45.520
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -529.647400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.647400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.065489 (E_RNA)
where:
Base-Base interactions energy: -375.674
where: short stacking energy: -140.980
Base-Backbone interact. energy: -0.601
local terms energy: -153.843823
where:
bonds (distance) C4'-P energy: -31.326
bonds (distance) P-C4' energy: -24.231
flat angles C4'-P-C4' energy: -27.914
flat angles P-C4'-P energy: -25.483
tors. eta vs tors. theta energy: -44.890
Dist. restrs. and SS energy: 0.418 (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: 4
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -524.303178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.303178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.849070 (E_RNA)
where:
Base-Base interactions energy: -379.752
where: short stacking energy: -146.188
Base-Backbone interact. energy: -0.154
local terms energy: -145.118880
where:
bonds (distance) C4'-P energy: -19.801
bonds (distance) P-C4' energy: -28.888
flat angles C4'-P-C4' energy: -31.735
flat angles P-C4'-P energy: -18.594
tors. eta vs tors. theta energy: -46.101
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -528.660799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.660799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.813423 (E_RNA)
where:
Base-Base interactions energy: -374.377
where: short stacking energy: -146.079
Base-Backbone interact. energy: -0.002
local terms energy: -154.434220
where:
bonds (distance) C4'-P energy: -25.791
bonds (distance) P-C4' energy: -31.226
flat angles C4'-P-C4' energy: -28.216
flat angles P-C4'-P energy: -23.014
tors. eta vs tors. theta energy: -46.188
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: 9
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -505.795876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.795876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.295693 (E_RNA)
where:
Base-Base interactions energy: -364.179
where: short stacking energy: -139.682
Base-Backbone interact. energy: -0.295
local terms energy: -141.821764
where:
bonds (distance) C4'-P energy: -21.130
bonds (distance) P-C4' energy: -24.963
flat angles C4'-P-C4' energy: -29.896
flat angles P-C4'-P energy: -19.354
tors. eta vs tors. theta energy: -46.479
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -504.505576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.505576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.770408 (E_RNA)
where:
Base-Base interactions energy: -360.612
where: short stacking energy: -142.773
Base-Backbone interact. energy: -0.010
local terms energy: -144.290763
where:
bonds (distance) C4'-P energy: -25.378
bonds (distance) P-C4' energy: -25.849
flat angles C4'-P-C4' energy: -25.887
flat angles P-C4'-P energy: -18.257
tors. eta vs tors. theta energy: -48.921
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -468.968759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.968759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.293922 (E_RNA)
where:
Base-Base interactions energy: -349.728
where: short stacking energy: -129.865
Base-Backbone interact. energy: -0.003
local terms energy: -120.138463
where:
bonds (distance) C4'-P energy: -18.575
bonds (distance) P-C4' energy: -22.902
flat angles C4'-P-C4' energy: -19.970
flat angles P-C4'-P energy: -15.140
tors. eta vs tors. theta energy: -43.552
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -488.221794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.221794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.367875 (E_RNA)
where:
Base-Base interactions energy: -360.225
where: short stacking energy: -125.057
Base-Backbone interact. energy: -0.005
local terms energy: -128.137396
where:
bonds (distance) C4'-P energy: -19.637
bonds (distance) P-C4' energy: -21.361
flat angles C4'-P-C4' energy: -21.711
flat angles P-C4'-P energy: -19.640
tors. eta vs tors. theta energy: -45.789
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: 10, replica: 8
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -480.549549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.549549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.672754 (E_RNA)
where:
Base-Base interactions energy: -340.165
where: short stacking energy: -128.250
Base-Backbone interact. energy: -0.409
local terms energy: -140.098169
where:
bonds (distance) C4'-P energy: -24.938
bonds (distance) P-C4' energy: -21.740
flat angles C4'-P-C4' energy: -30.511
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -41.448
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: 1, replica: 2
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -552.212057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.212057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.356395 (E_RNA)
where:
Base-Base interactions energy: -390.399
where: short stacking energy: -152.592
Base-Backbone interact. energy: -0.040
local terms energy: -161.917738
where:
bonds (distance) C4'-P energy: -28.660
bonds (distance) P-C4' energy: -26.571
flat angles C4'-P-C4' energy: -31.787
flat angles P-C4'-P energy: -25.012
tors. eta vs tors. theta energy: -49.888
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: 1
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -542.503358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.503358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.087157 (E_RNA)
where:
Base-Base interactions energy: -384.875
where: short stacking energy: -147.836
Base-Backbone interact. energy: -0.014
local terms energy: -158.197325
where:
bonds (distance) C4'-P energy: -28.086
bonds (distance) P-C4' energy: -31.715
flat angles C4'-P-C4' energy: -29.984
flat angles P-C4'-P energy: -24.527
tors. eta vs tors. theta energy: -43.885
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: 3, replica: 10
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -531.581361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.581361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.723826 (E_RNA)
where:
Base-Base interactions energy: -372.996
where: short stacking energy: -142.839
Base-Backbone interact. energy: -0.004
local terms energy: -158.723545
where:
bonds (distance) C4'-P energy: -24.006
bonds (distance) P-C4' energy: -30.867
flat angles C4'-P-C4' energy: -33.910
flat angles P-C4'-P energy: -22.833
tors. eta vs tors. theta energy: -47.108
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -520.924111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.924111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.297942 (E_RNA)
where:
Base-Base interactions energy: -371.026
where: short stacking energy: -143.328
Base-Backbone interact. energy: 0.457
local terms energy: -151.178413
where:
bonds (distance) C4'-P energy: -25.029
bonds (distance) P-C4' energy: -27.291
flat angles C4'-P-C4' energy: -32.643
flat angles P-C4'-P energy: -19.925
tors. eta vs tors. theta energy: -46.291
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -513.725964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.725964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.250186 (E_RNA)
where:
Base-Base interactions energy: -366.438
where: short stacking energy: -146.123
Base-Backbone interact. energy: -0.015
local terms energy: -147.797386
where:
bonds (distance) C4'-P energy: -16.336
bonds (distance) P-C4' energy: -32.489
flat angles C4'-P-C4' energy: -28.057
flat angles P-C4'-P energy: -26.730
tors. eta vs tors. theta energy: -44.185
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: 6, replica: 5
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -520.390920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.390920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.801551 (E_RNA)
where:
Base-Base interactions energy: -372.359
where: short stacking energy: -148.987
Base-Backbone interact. energy: -0.158
local terms energy: -150.254211
where:
bonds (distance) C4'-P energy: -20.851
bonds (distance) P-C4' energy: -29.337
flat angles C4'-P-C4' energy: -25.371
flat angles P-C4'-P energy: -24.913
tors. eta vs tors. theta energy: -49.783
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -496.078447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.078447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.347411 (E_RNA)
where:
Base-Base interactions energy: -356.922
where: short stacking energy: -140.461
Base-Backbone interact. energy: -0.002
local terms energy: -139.423502
where:
bonds (distance) C4'-P energy: -25.149
bonds (distance) P-C4' energy: -24.904
flat angles C4'-P-C4' energy: -28.038
flat angles P-C4'-P energy: -15.203
tors. eta vs tors. theta energy: -46.129
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -479.241144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.241144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.164852 (E_RNA)
where:
Base-Base interactions energy: -337.076
where: short stacking energy: -130.540
Base-Backbone interact. energy: -0.005
local terms energy: -143.083587
where:
bonds (distance) C4'-P energy: -24.723
bonds (distance) P-C4' energy: -28.423
flat angles C4'-P-C4' energy: -27.763
flat angles P-C4'-P energy: -17.914
tors. eta vs tors. theta energy: -44.261
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: 7
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -492.651080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.651080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.799399 (E_RNA)
where:
Base-Base interactions energy: -354.242
where: short stacking energy: -134.030
Base-Backbone interact. energy: -0.004
local terms energy: -139.553567
where:
bonds (distance) C4'-P energy: -29.692
bonds (distance) P-C4' energy: -24.853
flat angles C4'-P-C4' energy: -25.214
flat angles P-C4'-P energy: -14.345
tors. eta vs tors. theta energy: -45.451
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -445.974673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.974673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.734223 (E_RNA)
where:
Base-Base interactions energy: -331.136
where: short stacking energy: -124.531
Base-Backbone interact. energy: -0.006
local terms energy: -115.592498
where:
bonds (distance) C4'-P energy: -11.786
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -21.587
flat angles P-C4'-P energy: -19.567
tors. eta vs tors. theta energy: -43.554
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: 1, replica: 2
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -544.247076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.247076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.318839 (E_RNA)
where:
Base-Base interactions energy: -378.062
where: short stacking energy: -148.623
Base-Backbone interact. energy: 0.157
local terms energy: -166.414296
where:
bonds (distance) C4'-P energy: -30.351
bonds (distance) P-C4' energy: -30.048
flat angles C4'-P-C4' energy: -30.541
flat angles P-C4'-P energy: -27.401
tors. eta vs tors. theta energy: -48.073
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: 10
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -534.809627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.809627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.027322 (E_RNA)
where:
Base-Base interactions energy: -379.685
where: short stacking energy: -145.523
Base-Backbone interact. energy: -0.004
local terms energy: -155.338633
where:
bonds (distance) C4'-P energy: -28.202
bonds (distance) P-C4' energy: -22.428
flat angles C4'-P-C4' energy: -32.024
flat angles P-C4'-P energy: -25.650
tors. eta vs tors. theta energy: -47.035
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -529.790664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.790664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.347780 (E_RNA)
where:
Base-Base interactions energy: -376.469
where: short stacking energy: -144.964
Base-Backbone interact. energy: -0.003
local terms energy: -154.218249
where:
bonds (distance) C4'-P energy: -27.465
bonds (distance) P-C4' energy: -26.772
flat angles C4'-P-C4' energy: -32.577
flat angles P-C4'-P energy: -21.341
tors. eta vs tors. theta energy: -46.063
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -528.064895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.064895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.239834 (E_RNA)
where:
Base-Base interactions energy: -384.624
where: short stacking energy: -148.826
Base-Backbone interact. energy: -0.028
local terms energy: -143.587348
where:
bonds (distance) C4'-P energy: -25.783
bonds (distance) P-C4' energy: -29.407
flat angles C4'-P-C4' energy: -22.827
flat angles P-C4'-P energy: -18.448
tors. eta vs tors. theta energy: -47.122
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -511.705728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.705728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.398860 (E_RNA)
where:
Base-Base interactions energy: -363.934
where: short stacking energy: -141.190
Base-Backbone interact. energy: -0.165
local terms energy: -148.299055
where:
bonds (distance) C4'-P energy: -20.098
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -31.078
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -46.523
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -514.746270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.746270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.314746 (E_RNA)
where:
Base-Base interactions energy: -359.349
where: short stacking energy: -143.660
Base-Backbone interact. energy: -0.016
local terms energy: -155.949418
where:
bonds (distance) C4'-P energy: -31.026
bonds (distance) P-C4' energy: -26.843
flat angles C4'-P-C4' energy: -32.203
flat angles P-C4'-P energy: -22.076
tors. eta vs tors. theta energy: -43.801
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: 7, replica: 5
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -500.594717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.594717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.160241 (E_RNA)
where:
Base-Base interactions energy: -361.134
where: short stacking energy: -136.853
Base-Backbone interact. energy: -0.367
local terms energy: -139.659445
where:
bonds (distance) C4'-P energy: -19.972
bonds (distance) P-C4' energy: -26.824
flat angles C4'-P-C4' energy: -31.729
flat angles P-C4'-P energy: -13.978
tors. eta vs tors. theta energy: -47.157
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -500.680721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.680721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.159847 (E_RNA)
where:
Base-Base interactions energy: -363.256
where: short stacking energy: -143.150
Base-Backbone interact. energy: -0.059
local terms energy: -137.844933
where:
bonds (distance) C4'-P energy: -20.527
bonds (distance) P-C4' energy: -18.727
flat angles C4'-P-C4' energy: -31.153
flat angles P-C4'-P energy: -22.985
tors. eta vs tors. theta energy: -44.454
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -465.975250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.975250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.695984 (E_RNA)
where:
Base-Base interactions energy: -341.453
where: short stacking energy: -125.881
Base-Backbone interact. energy: -0.002
local terms energy: -125.240345
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -17.905
flat angles C4'-P-C4' energy: -24.248
flat angles P-C4'-P energy: -17.055
tors. eta vs tors. theta energy: -39.376
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -457.421999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.421999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.838335 (E_RNA)
where:
Base-Base interactions energy: -330.554
where: short stacking energy: -125.250
Base-Backbone interact. energy: 0.825
local terms energy: -131.109079
where:
bonds (distance) C4'-P energy: -20.384
bonds (distance) P-C4' energy: -19.774
flat angles C4'-P-C4' energy: -32.534
flat angles P-C4'-P energy: -15.883
tors. eta vs tors. theta energy: -42.534
Dist. restrs. and SS energy: 3.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -546.475660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.475660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.830151 (E_RNA)
where:
Base-Base interactions energy: -383.816
where: short stacking energy: -149.111
Base-Backbone interact. energy: -0.061
local terms energy: -162.953214
where:
bonds (distance) C4'-P energy: -26.136
bonds (distance) P-C4' energy: -27.165
flat angles C4'-P-C4' energy: -36.080
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -50.971
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: 10
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -542.848128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.848128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.226661 (E_RNA)
where:
Base-Base interactions energy: -386.873
where: short stacking energy: -152.869
Base-Backbone interact. energy: 0.014
local terms energy: -156.725425
where:
bonds (distance) C4'-P energy: -26.091
bonds (distance) P-C4' energy: -21.248
flat angles C4'-P-C4' energy: -33.971
flat angles P-C4'-P energy: -26.197
tors. eta vs tors. theta energy: -49.219
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -535.687393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.687393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.317453 (E_RNA)
where:
Base-Base interactions energy: -377.238
where: short stacking energy: -140.849
Base-Backbone interact. energy: -0.002
local terms energy: -159.077140
where:
bonds (distance) C4'-P energy: -29.398
bonds (distance) P-C4' energy: -27.042
flat angles C4'-P-C4' energy: -29.544
flat angles P-C4'-P energy: -24.231
tors. eta vs tors. theta energy: -48.862
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: 4, replica: 1
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -523.301118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.301118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.670825 (E_RNA)
where:
Base-Base interactions energy: -373.619
where: short stacking energy: -149.306
Base-Backbone interact. energy: -0.001
local terms energy: -150.050481
where:
bonds (distance) C4'-P energy: -19.248
bonds (distance) P-C4' energy: -27.590
flat angles C4'-P-C4' energy: -29.724
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -50.027
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -500.001761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.001761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.411332 (E_RNA)
where:
Base-Base interactions energy: -364.067
where: short stacking energy: -138.362
Base-Backbone interact. energy: -0.098
local terms energy: -136.246307
where:
bonds (distance) C4'-P energy: -17.400
bonds (distance) P-C4' energy: -21.407
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -23.448
tors. eta vs tors. theta energy: -43.463
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -522.723833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.723833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.076012 (E_RNA)
where:
Base-Base interactions energy: -374.808
where: short stacking energy: -147.622
Base-Backbone interact. energy: -0.001
local terms energy: -148.267147
where:
bonds (distance) C4'-P energy: -26.893
bonds (distance) P-C4' energy: -26.032
flat angles C4'-P-C4' energy: -27.567
flat angles P-C4'-P energy: -21.612
tors. eta vs tors. theta energy: -46.164
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -497.606130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.606130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.864487 (E_RNA)
where:
Base-Base interactions energy: -354.993
where: short stacking energy: -139.123
Base-Backbone interact. energy: -0.005
local terms energy: -143.382492
where:
bonds (distance) C4'-P energy: -21.145
bonds (distance) P-C4' energy: -25.990
flat angles C4'-P-C4' energy: -30.018
flat angles P-C4'-P energy: -19.277
tors. eta vs tors. theta energy: -46.952
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -478.052446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.052446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.445765 (E_RNA)
where:
Base-Base interactions energy: -349.413
where: short stacking energy: -125.818
Base-Backbone interact. energy: -0.155
local terms energy: -129.237552
where:
bonds (distance) C4'-P energy: -12.466
bonds (distance) P-C4' energy: -25.321
flat angles C4'-P-C4' energy: -34.498
flat angles P-C4'-P energy: -18.591
tors. eta vs tors. theta energy: -38.362
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -486.758928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.758928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.224354 (E_RNA)
where:
Base-Base interactions energy: -342.349
where: short stacking energy: -122.496
Base-Backbone interact. energy: -0.027
local terms energy: -144.848841
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -27.206
flat angles C4'-P-C4' energy: -26.825
flat angles P-C4'-P energy: -16.705
tors. eta vs tors. theta energy: -46.283
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -476.244043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.244043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.954646 (E_RNA)
where:
Base-Base interactions energy: -330.741
where: short stacking energy: -124.371
Base-Backbone interact. energy: -0.392
local terms energy: -146.930317
where:
bonds (distance) C4'-P energy: -23.741
bonds (distance) P-C4' energy: -32.140
flat angles C4'-P-C4' energy: -27.734
flat angles P-C4'-P energy: -18.902
tors. eta vs tors. theta energy: -44.414
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -549.634947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.634947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.706146 (E_RNA)
where:
Base-Base interactions energy: -390.777
where: short stacking energy: -151.557
Base-Backbone interact. energy: -0.004
local terms energy: -158.925560
where:
bonds (distance) C4'-P energy: -27.571
bonds (distance) P-C4' energy: -31.772
flat angles C4'-P-C4' energy: -31.269
flat angles P-C4'-P energy: -20.329
tors. eta vs tors. theta energy: -47.985
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -541.740975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.740975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.064145 (E_RNA)
where:
Base-Base interactions energy: -378.961
where: short stacking energy: -150.933
Base-Backbone interact. energy: -0.001
local terms energy: -163.102853
where:
bonds (distance) C4'-P energy: -32.613
bonds (distance) P-C4' energy: -27.012
flat angles C4'-P-C4' energy: -29.008
flat angles P-C4'-P energy: -25.693
tors. eta vs tors. theta energy: -48.777
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -524.828601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.828601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.557540 (E_RNA)
where:
Base-Base interactions energy: -365.705
where: short stacking energy: -145.328
Base-Backbone interact. energy: -0.613
local terms energy: -159.239074
where:
bonds (distance) C4'-P energy: -29.090
bonds (distance) P-C4' energy: -32.055
flat angles C4'-P-C4' energy: -30.658
flat angles P-C4'-P energy: -22.698
tors. eta vs tors. theta energy: -44.739
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: 1
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -510.364752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.364752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.927604 (E_RNA)
where:
Base-Base interactions energy: -368.994
where: short stacking energy: -135.527
Base-Backbone interact. energy: -0.105
local terms energy: -141.828577
where:
bonds (distance) C4'-P energy: -22.036
bonds (distance) P-C4' energy: -27.373
flat angles C4'-P-C4' energy: -30.772
flat angles P-C4'-P energy: -18.151
tors. eta vs tors. theta energy: -43.497
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: 5, replica: 3
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -501.353430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.353430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.739393 (E_RNA)
where:
Base-Base interactions energy: -360.921
where: short stacking energy: -127.429
Base-Backbone interact. energy: -0.629
local terms energy: -140.189372
where:
bonds (distance) C4'-P energy: -28.566
bonds (distance) P-C4' energy: -22.014
flat angles C4'-P-C4' energy: -24.831
flat angles P-C4'-P energy: -22.295
tors. eta vs tors. theta energy: -42.483
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -509.101034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.101034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.342758 (E_RNA)
where:
Base-Base interactions energy: -357.243
where: short stacking energy: -135.164
Base-Backbone interact. energy: -0.001
local terms energy: -152.098983
where:
bonds (distance) C4'-P energy: -18.257
bonds (distance) P-C4' energy: -26.068
flat angles C4'-P-C4' energy: -33.447
flat angles P-C4'-P energy: -25.046
tors. eta vs tors. theta energy: -49.280
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -495.048933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.048933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.878604 (E_RNA)
where:
Base-Base interactions energy: -350.212
where: short stacking energy: -134.437
Base-Backbone interact. energy: -0.009
local terms energy: -145.657111
where:
bonds (distance) C4'-P energy: -27.200
bonds (distance) P-C4' energy: -22.190
flat angles C4'-P-C4' energy: -30.368
flat angles P-C4'-P energy: -22.678
tors. eta vs tors. theta energy: -43.221
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -495.819518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.819518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.946006 (E_RNA)
where:
Base-Base interactions energy: -358.850
where: short stacking energy: -137.805
Base-Backbone interact. energy: -0.045
local terms energy: -137.050998
where:
bonds (distance) C4'-P energy: -18.765
bonds (distance) P-C4' energy: -27.135
flat angles C4'-P-C4' energy: -29.777
flat angles P-C4'-P energy: -19.989
tors. eta vs tors. theta energy: -41.384
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -484.198903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.198903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.428136 (E_RNA)
where:
Base-Base interactions energy: -350.677
where: short stacking energy: -136.691
Base-Backbone interact. energy: -0.004
local terms energy: -133.746887
where:
bonds (distance) C4'-P energy: -21.954
bonds (distance) P-C4' energy: -23.654
flat angles C4'-P-C4' energy: -27.044
flat angles P-C4'-P energy: -15.803
tors. eta vs tors. theta energy: -45.292
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: 6
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -472.861826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.861826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.311898 (E_RNA)
where:
Base-Base interactions energy: -345.085
where: short stacking energy: -130.113
Base-Backbone interact. energy: -0.006
local terms energy: -129.692223
where:
bonds (distance) C4'-P energy: -25.645
bonds (distance) P-C4' energy: -25.475
flat angles C4'-P-C4' energy: -23.394
flat angles P-C4'-P energy: -15.881
tors. eta vs tors. theta energy: -39.298
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -547.884535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.884535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.149018 (E_RNA)
where:
Base-Base interactions energy: -385.035
where: short stacking energy: -149.173
Base-Backbone interact. energy: -0.026
local terms energy: -163.088013
where:
bonds (distance) C4'-P energy: -28.272
bonds (distance) P-C4' energy: -32.685
flat angles C4'-P-C4' energy: -30.204
flat angles P-C4'-P energy: -23.109
tors. eta vs tors. theta energy: -48.817
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -529.551857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.551857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.026180 (E_RNA)
where:
Base-Base interactions energy: -386.381
where: short stacking energy: -151.997
Base-Backbone interact. energy: -0.056
local terms energy: -143.588779
where:
bonds (distance) C4'-P energy: -25.452
bonds (distance) P-C4' energy: -26.646
flat angles C4'-P-C4' energy: -28.137
flat angles P-C4'-P energy: -16.779
tors. eta vs tors. theta energy: -46.575
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: 3, replica: 1
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -528.911592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.911592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.187776 (E_RNA)
where:
Base-Base interactions energy: -379.434
where: short stacking energy: -151.283
Base-Backbone interact. energy: -0.002
local terms energy: -149.752047
where:
bonds (distance) C4'-P energy: -22.816
bonds (distance) P-C4' energy: -22.438
flat angles C4'-P-C4' energy: -32.616
flat angles P-C4'-P energy: -23.319
tors. eta vs tors. theta energy: -48.562
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: 10
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -519.739055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.739055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.131485 (E_RNA)
where:
Base-Base interactions energy: -361.217
where: short stacking energy: -140.013
Base-Backbone interact. energy: -0.000
local terms energy: -158.914279
where:
bonds (distance) C4'-P energy: -29.816
bonds (distance) P-C4' energy: -31.700
flat angles C4'-P-C4' energy: -29.858
flat angles P-C4'-P energy: -19.889
tors. eta vs tors. theta energy: -47.652
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: 4
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -519.171855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.171855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.633952 (E_RNA)
where:
Base-Base interactions energy: -364.145
where: short stacking energy: -140.224
Base-Backbone interact. energy: -0.001
local terms energy: -155.605548
where:
bonds (distance) C4'-P energy: -21.480
bonds (distance) P-C4' energy: -30.574
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -49.307
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -505.162213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.162213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.418779 (E_RNA)
where:
Base-Base interactions energy: -359.849
where: short stacking energy: -142.159
Base-Backbone interact. energy: -0.011
local terms energy: -145.625206
where:
bonds (distance) C4'-P energy: -24.444
bonds (distance) P-C4' energy: -22.689
flat angles C4'-P-C4' energy: -29.984
flat angles P-C4'-P energy: -21.248
tors. eta vs tors. theta energy: -47.261
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -509.669652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.669652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.288469 (E_RNA)
where:
Base-Base interactions energy: -361.372
where: short stacking energy: -142.856
Base-Backbone interact. energy: -0.003
local terms energy: -148.913628
where:
bonds (distance) C4'-P energy: -23.626
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -21.520
tors. eta vs tors. theta energy: -47.860
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -480.270157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.270157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.815383 (E_RNA)
where:
Base-Base interactions energy: -350.847
where: short stacking energy: -135.102
Base-Backbone interact. energy: -0.015
local terms energy: -129.952830
where:
bonds (distance) C4'-P energy: -22.138
bonds (distance) P-C4' energy: -24.289
flat angles C4'-P-C4' energy: -26.333
flat angles P-C4'-P energy: -12.763
tors. eta vs tors. theta energy: -44.430
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -476.081680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.081680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.722442 (E_RNA)
where:
Base-Base interactions energy: -346.185
where: short stacking energy: -140.768
Base-Backbone interact. energy: -0.044
local terms energy: -130.493710
where:
bonds (distance) C4'-P energy: -19.864
bonds (distance) P-C4' energy: -21.384
flat angles C4'-P-C4' energy: -26.956
flat angles P-C4'-P energy: -18.536
tors. eta vs tors. theta energy: -43.754
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -463.342920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.342920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.705948 (E_RNA)
where:
Base-Base interactions energy: -336.037
where: short stacking energy: -124.531
Base-Backbone interact. energy: -0.061
local terms energy: -128.767748
where:
bonds (distance) C4'-P energy: -22.822
bonds (distance) P-C4' energy: -14.087
flat angles C4'-P-C4' energy: -25.574
flat angles P-C4'-P energy: -21.989
tors. eta vs tors. theta energy: -44.295
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -549.693492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.693492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.895870 (E_RNA)
where:
Base-Base interactions energy: -392.077
where: short stacking energy: -157.411
Base-Backbone interact. energy: -0.001
local terms energy: -157.817642
where:
bonds (distance) C4'-P energy: -25.713
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -31.574
flat angles P-C4'-P energy: -23.128
tors. eta vs tors. theta energy: -48.658
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: 1
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -537.740611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.740611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.978314 (E_RNA)
where:
Base-Base interactions energy: -383.907
where: short stacking energy: -148.717
Base-Backbone interact. energy: -0.096
local terms energy: -153.995609
where:
bonds (distance) C4'-P energy: -25.087
bonds (distance) P-C4' energy: -26.665
flat angles C4'-P-C4' energy: -29.821
flat angles P-C4'-P energy: -23.224
tors. eta vs tors. theta energy: -49.199
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -532.220973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.220973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.461783 (E_RNA)
where:
Base-Base interactions energy: -379.455
where: short stacking energy: -150.519
Base-Backbone interact. energy: -0.005
local terms energy: -153.001188
where:
bonds (distance) C4'-P energy: -22.130
bonds (distance) P-C4' energy: -29.846
flat angles C4'-P-C4' energy: -26.881
flat angles P-C4'-P energy: -23.611
tors. eta vs tors. theta energy: -50.533
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: 4
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -517.493972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.493972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.586799 (E_RNA)
where:
Base-Base interactions energy: -370.782
where: short stacking energy: -143.087
Base-Backbone interact. energy: -0.026
local terms energy: -146.977534
where:
bonds (distance) C4'-P energy: -24.688
bonds (distance) P-C4' energy: -25.985
flat angles C4'-P-C4' energy: -27.989
flat angles P-C4'-P energy: -22.073
tors. eta vs tors. theta energy: -46.242
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -532.250122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.250122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.545415 (E_RNA)
where:
Base-Base interactions energy: -367.193
where: short stacking energy: -146.184
Base-Backbone interact. energy: -0.014
local terms energy: -165.338673
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -32.052
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -26.051
tors. eta vs tors. theta energy: -49.798
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -512.455340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.455340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.645210 (E_RNA)
where:
Base-Base interactions energy: -359.778
where: short stacking energy: -137.960
Base-Backbone interact. energy: -0.229
local terms energy: -152.638389
where:
bonds (distance) C4'-P energy: -28.769
bonds (distance) P-C4' energy: -24.064
flat angles C4'-P-C4' energy: -33.409
flat angles P-C4'-P energy: -21.617
tors. eta vs tors. theta energy: -44.780
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: 3
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -496.093295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.093295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.593293 (E_RNA)
where:
Base-Base interactions energy: -356.039
where: short stacking energy: -135.436
Base-Backbone interact. energy: -0.038
local terms energy: -140.516372
where:
bonds (distance) C4'-P energy: -25.344
bonds (distance) P-C4' energy: -27.906
flat angles C4'-P-C4' energy: -22.474
flat angles P-C4'-P energy: -18.476
tors. eta vs tors. theta energy: -46.316
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: 149
Temperature: 1.250000
Total energy: -479.637256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.637256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.885399 (E_RNA)
where:
Base-Base interactions energy: -361.664
where: short stacking energy: -139.191
Base-Backbone interact. energy: -0.028
local terms energy: -118.971997
where:
bonds (distance) C4'-P energy: -18.175
bonds (distance) P-C4' energy: -6.849
flat angles C4'-P-C4' energy: -27.297
flat angles P-C4'-P energy: -20.448
tors. eta vs tors. theta energy: -46.203
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -492.149804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.149804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.436375 (E_RNA)
where:
Base-Base interactions energy: -366.466
where: short stacking energy: -134.736
Base-Backbone interact. energy: -0.001
local terms energy: -125.969497
where:
bonds (distance) C4'-P energy: -20.491
bonds (distance) P-C4' energy: -16.438
flat angles C4'-P-C4' energy: -24.670
flat angles P-C4'-P energy: -18.594
tors. eta vs tors. theta energy: -45.775
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: 10, replica: 6
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -476.761641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.761641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.526266 (E_RNA)
where:
Base-Base interactions energy: -348.528
where: short stacking energy: -130.447
Base-Backbone interact. energy: 0.504
local terms energy: -130.190270
where:
bonds (distance) C4'-P energy: -21.443
bonds (distance) P-C4' energy: -27.199
flat angles C4'-P-C4' energy: -24.105
flat angles P-C4'-P energy: -13.949
tors. eta vs tors. theta energy: -43.494
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -552.423748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.423748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.674064 (E_RNA)
where:
Base-Base interactions energy: -384.261
where: short stacking energy: -154.813
Base-Backbone interact. energy: -0.045
local terms energy: -168.367516
where:
bonds (distance) C4'-P energy: -30.257
bonds (distance) P-C4' energy: -28.777
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -26.603
tors. eta vs tors. theta energy: -49.659
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: 150
Temperature: 0.950000
Total energy: -545.056782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.056782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.196127 (E_RNA)
where:
Base-Base interactions energy: -383.377
where: short stacking energy: -146.032
Base-Backbone interact. energy: -0.026
local terms energy: -161.793108
where:
bonds (distance) C4'-P energy: -28.975
bonds (distance) P-C4' energy: -29.486
flat angles C4'-P-C4' energy: -34.039
flat angles P-C4'-P energy: -23.316
tors. eta vs tors. theta energy: -45.977
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -537.871078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.871078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.386606 (E_RNA)
where:
Base-Base interactions energy: -377.208
where: short stacking energy: -149.869
Base-Backbone interact. energy: -0.001
local terms energy: -161.177466
where:
bonds (distance) C4'-P energy: -28.026
bonds (distance) P-C4' energy: -28.676
flat angles C4'-P-C4' energy: -28.541
flat angles P-C4'-P energy: -26.885
tors. eta vs tors. theta energy: -49.050
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: 4, replica: 4
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -514.698387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.698387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.183169 (E_RNA)
where:
Base-Base interactions energy: -374.054
where: short stacking energy: -145.851
Base-Backbone interact. energy: -0.241
local terms energy: -141.258321
where:
bonds (distance) C4'-P energy: -19.641
bonds (distance) P-C4' energy: -29.360
flat angles C4'-P-C4' energy: -30.866
flat angles P-C4'-P energy: -15.842
tors. eta vs tors. theta energy: -45.550
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -523.931429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.931429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.003769 (E_RNA)
where:
Base-Base interactions energy: -373.115
where: short stacking energy: -148.864
Base-Backbone interact. energy: -0.217
local terms energy: -151.672312
where:
bonds (distance) C4'-P energy: -19.384
bonds (distance) P-C4' energy: -26.836
flat angles C4'-P-C4' energy: -33.049
flat angles P-C4'-P energy: -21.546
tors. eta vs tors. theta energy: -50.857
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -517.289335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.289335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.631671 (E_RNA)
where:
Base-Base interactions energy: -367.106
where: short stacking energy: -143.549
Base-Backbone interact. energy: -0.290
local terms energy: -150.235390
where:
bonds (distance) C4'-P energy: -21.173
bonds (distance) P-C4' energy: -24.508
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -47.020
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -495.905062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.905062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.439314 (E_RNA)
where:
Base-Base interactions energy: -344.306
where: short stacking energy: -138.494
Base-Backbone interact. energy: -0.076
local terms energy: -152.057189
where:
bonds (distance) C4'-P energy: -27.067
bonds (distance) P-C4' energy: -24.997
flat angles C4'-P-C4' energy: -33.264
flat angles P-C4'-P energy: -21.905
tors. eta vs tors. theta energy: -44.824
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -484.007221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.007221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.610010 (E_RNA)
where:
Base-Base interactions energy: -340.796
where: short stacking energy: -133.921
Base-Backbone interact. energy: -0.071
local terms energy: -143.743223
where:
bonds (distance) C4'-P energy: -19.139
bonds (distance) P-C4' energy: -29.593
flat angles C4'-P-C4' energy: -32.024
flat angles P-C4'-P energy: -19.387
tors. eta vs tors. theta energy: -43.600
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -492.117686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.117686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.374699 (E_RNA)
where:
Base-Base interactions energy: -350.247
where: short stacking energy: -138.765
Base-Backbone interact. energy: -0.009
local terms energy: -143.189016
where:
bonds (distance) C4'-P energy: -20.579
bonds (distance) P-C4' energy: -27.348
flat angles C4'-P-C4' energy: -26.355
flat angles P-C4'-P energy: -23.282
tors. eta vs tors. theta energy: -45.625
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -484.737457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.737457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.678164 (E_RNA)
where:
Base-Base interactions energy: -346.848
where: short stacking energy: -137.672
Base-Backbone interact. energy: -0.007
local terms energy: -138.823146
where:
bonds (distance) C4'-P energy: -13.424
bonds (distance) P-C4' energy: -29.957
flat angles C4'-P-C4' energy: -29.599
flat angles P-C4'-P energy: -18.594
tors. eta vs tors. theta energy: -47.250
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -549.091250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.091250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.829905 (E_RNA)
where:
Base-Base interactions energy: -386.505
where: short stacking energy: -145.387
Base-Backbone interact. energy: -0.002
local terms energy: -163.450525
where:
bonds (distance) C4'-P energy: -25.449
bonds (distance) P-C4' energy: -29.345
flat angles C4'-P-C4' energy: -33.883
flat angles P-C4'-P energy: -24.489
tors. eta vs tors. theta energy: -50.285
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -553.931246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.931246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.512506 (E_RNA)
where:
Base-Base interactions energy: -395.625
where: short stacking energy: -150.861
Base-Backbone interact. energy: -0.013
local terms energy: -158.874034
where:
bonds (distance) C4'-P energy: -20.661
bonds (distance) P-C4' energy: -30.476
flat angles C4'-P-C4' energy: -31.539
flat angles P-C4'-P energy: -26.796
tors. eta vs tors. theta energy: -49.401
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: 3, replica: 2
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -528.852494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.852494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.304870 (E_RNA)
where:
Base-Base interactions energy: -372.701
where: short stacking energy: -150.345
Base-Backbone interact. energy: -0.007
local terms energy: -156.877394
where:
bonds (distance) C4'-P energy: -27.878
bonds (distance) P-C4' energy: -23.790
flat angles C4'-P-C4' energy: -35.655
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -45.573
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -515.423764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.423764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.807825 (E_RNA)
where:
Base-Base interactions energy: -367.531
where: short stacking energy: -138.315
Base-Backbone interact. energy: -0.002
local terms energy: -148.274245
where:
bonds (distance) C4'-P energy: -21.456
bonds (distance) P-C4' energy: -28.659
flat angles C4'-P-C4' energy: -30.020
flat angles P-C4'-P energy: -23.521
tors. eta vs tors. theta energy: -44.618
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: 4
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -512.139520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.139520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.788047 (E_RNA)
where:
Base-Base interactions energy: -370.092
where: short stacking energy: -145.753
Base-Backbone interact. energy: -0.001
local terms energy: -142.694959
where:
bonds (distance) C4'-P energy: -24.216
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -25.861
flat angles P-C4'-P energy: -14.781
tors. eta vs tors. theta energy: -47.892
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -498.329067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.329067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.560622 (E_RNA)
where:
Base-Base interactions energy: -364.730
where: short stacking energy: -138.967
Base-Backbone interact. energy: 0.458
local terms energy: -134.288767
where:
bonds (distance) C4'-P energy: -24.960
bonds (distance) P-C4' energy: -20.868
flat angles C4'-P-C4' energy: -29.527
flat angles P-C4'-P energy: -16.527
tors. eta vs tors. theta energy: -42.407
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -506.434136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.434136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.979630 (E_RNA)
where:
Base-Base interactions energy: -366.530
where: short stacking energy: -146.840
Base-Backbone interact. energy: -0.575
local terms energy: -139.874467
where:
bonds (distance) C4'-P energy: -19.623
bonds (distance) P-C4' energy: -20.594
flat angles C4'-P-C4' energy: -34.493
flat angles P-C4'-P energy: -18.076
tors. eta vs tors. theta energy: -47.089
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -485.052013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.052013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.350096 (E_RNA)
where:
Base-Base interactions energy: -340.914
where: short stacking energy: -131.043
Base-Backbone interact. energy: -0.077
local terms energy: -145.221613
where:
bonds (distance) C4'-P energy: -27.733
bonds (distance) P-C4' energy: -25.805
flat angles C4'-P-C4' energy: -26.633
flat angles P-C4'-P energy: -25.212
tors. eta vs tors. theta energy: -39.839
Dist. restrs. and SS energy: 0.298 (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: 151
Temperature: 1.300000
Total energy: -469.652110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.652110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.855442 (E_RNA)
where:
Base-Base interactions energy: -347.418
where: short stacking energy: -137.296
Base-Backbone interact. energy: -0.003
local terms energy: -123.433631
where:
bonds (distance) C4'-P energy: -21.876
bonds (distance) P-C4' energy: -23.492
flat angles C4'-P-C4' energy: -21.375
flat angles P-C4'-P energy: -17.659
tors. eta vs tors. theta energy: -39.031
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -472.033399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.033399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.397053 (E_RNA)
where:
Base-Base interactions energy: -332.173
where: short stacking energy: -126.660
Base-Backbone interact. energy: -0.214
local terms energy: -140.009982
where:
bonds (distance) C4'-P energy: -24.672
bonds (distance) P-C4' energy: -20.249
flat angles C4'-P-C4' energy: -26.429
flat angles P-C4'-P energy: -26.540
tors. eta vs tors. theta energy: -42.120
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: 9
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -558.718971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.718971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.872403 (E_RNA)
where:
Base-Base interactions energy: -396.195
where: short stacking energy: -156.230
Base-Backbone interact. energy: -0.366
local terms energy: -162.310941
where:
bonds (distance) C4'-P energy: -25.696
bonds (distance) P-C4' energy: -31.012
flat angles C4'-P-C4' energy: -29.843
flat angles P-C4'-P energy: -27.087
tors. eta vs tors. theta energy: -48.674
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: 1
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -539.008175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.008175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.421912 (E_RNA)
where:
Base-Base interactions energy: -376.451
where: short stacking energy: -141.083
Base-Backbone interact. energy: -0.002
local terms energy: -164.257220
where:
bonds (distance) C4'-P energy: -28.952
bonds (distance) P-C4' energy: -32.825
flat angles C4'-P-C4' energy: -31.478
flat angles P-C4'-P energy: -22.619
tors. eta vs tors. theta energy: -48.383
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -526.039504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.039504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.406492 (E_RNA)
where:
Base-Base interactions energy: -372.966
where: short stacking energy: -142.922
Base-Backbone interact. energy: -0.091
local terms energy: -153.349053
where:
bonds (distance) C4'-P energy: -27.609
bonds (distance) P-C4' energy: -26.803
flat angles C4'-P-C4' energy: -31.417
flat angles P-C4'-P energy: -19.270
tors. eta vs tors. theta energy: -48.249
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: 2
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -524.560611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.560611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.025012 (E_RNA)
where:
Base-Base interactions energy: -374.013
where: short stacking energy: -148.093
Base-Backbone interact. energy: -0.026
local terms energy: -153.004702
where:
bonds (distance) C4'-P energy: -24.486
bonds (distance) P-C4' energy: -28.328
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -21.497
tors. eta vs tors. theta energy: -48.906
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.019 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -518.164632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.164632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.867324 (E_RNA)
where:
Base-Base interactions energy: -362.557
where: short stacking energy: -144.827
Base-Backbone interact. energy: -0.011
local terms energy: -156.956143
where:
bonds (distance) C4'-P energy: -22.944
bonds (distance) P-C4' energy: -26.134
flat angles C4'-P-C4' energy: -33.657
flat angles P-C4'-P energy: -23.653
tors. eta vs tors. theta energy: -50.567
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -503.552102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.552102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.190497 (E_RNA)
where:
Base-Base interactions energy: -362.691
where: short stacking energy: -135.408
Base-Backbone interact. energy: -0.220
local terms energy: -141.279542
where:
bonds (distance) C4'-P energy: -21.726
bonds (distance) P-C4' energy: -30.146
flat angles C4'-P-C4' energy: -26.065
flat angles P-C4'-P energy: -15.817
tors. eta vs tors. theta energy: -47.526
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: 7, replica: 10
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -506.320311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.320311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.749857 (E_RNA)
where:
Base-Base interactions energy: -364.213
where: short stacking energy: -138.522
Base-Backbone interact. energy: -0.027
local terms energy: -143.385138
where:
bonds (distance) C4'-P energy: -18.802
bonds (distance) P-C4' energy: -24.651
flat angles C4'-P-C4' energy: -30.628
flat angles P-C4'-P energy: -24.884
tors. eta vs tors. theta energy: -44.420
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -493.574044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.574044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.045754 (E_RNA)
where:
Base-Base interactions energy: -347.622
where: short stacking energy: -129.832
Base-Backbone interact. energy: -0.059
local terms energy: -146.363919
where:
bonds (distance) C4'-P energy: -24.185
bonds (distance) P-C4' energy: -29.019
flat angles C4'-P-C4' energy: -26.706
flat angles P-C4'-P energy: -21.904
tors. eta vs tors. theta energy: -44.550
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -488.270343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.270343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.975856 (E_RNA)
where:
Base-Base interactions energy: -347.966
where: short stacking energy: -135.412
Base-Backbone interact. energy: -0.002
local terms energy: -141.007336
where:
bonds (distance) C4'-P energy: -26.778
bonds (distance) P-C4' energy: -23.935
flat angles C4'-P-C4' energy: -29.210
flat angles P-C4'-P energy: -19.641
tors. eta vs tors. theta energy: -41.442
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: 10, replica: 3
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -473.452585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.452585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.716535 (E_RNA)
where:
Base-Base interactions energy: -346.536
where: short stacking energy: -135.691
Base-Backbone interact. energy: -0.252
local terms energy: -127.928445
where:
bonds (distance) C4'-P energy: -23.549
bonds (distance) P-C4' energy: -21.108
flat angles C4'-P-C4' energy: -19.419
flat angles P-C4'-P energy: -20.916
tors. eta vs tors. theta energy: -42.936
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -545.567775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.567775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.990905 (E_RNA)
where:
Base-Base interactions energy: -380.476
where: short stacking energy: -149.858
Base-Backbone interact. energy: -0.122
local terms energy: -165.392551
where:
bonds (distance) C4'-P energy: -25.059
bonds (distance) P-C4' energy: -28.435
flat angles C4'-P-C4' energy: -33.343
flat angles P-C4'-P energy: -28.631
tors. eta vs tors. theta energy: -49.924
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: 2, replica: 8
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -545.664724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.664724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.185280 (E_RNA)
where:
Base-Base interactions energy: -390.295
where: short stacking energy: -150.798
Base-Backbone interact. energy: -0.006
local terms energy: -155.883498
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -32.814
flat angles C4'-P-C4' energy: -31.569
flat angles P-C4'-P energy: -21.682
tors. eta vs tors. theta energy: -46.186
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -538.806458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.806458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.865002 (E_RNA)
where:
Base-Base interactions energy: -385.171
where: short stacking energy: -154.044
Base-Backbone interact. energy: -0.022
local terms energy: -155.672574
where:
bonds (distance) C4'-P energy: -24.416
bonds (distance) P-C4' energy: -28.034
flat angles C4'-P-C4' energy: -28.703
flat angles P-C4'-P energy: -27.621
tors. eta vs tors. theta energy: -46.899
Dist. restrs. and SS energy: 2.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -524.825259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.825259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.149097 (E_RNA)
where:
Base-Base interactions energy: -375.539
where: short stacking energy: -150.920
Base-Backbone interact. energy: -0.002
local terms energy: -149.607752
where:
bonds (distance) C4'-P energy: -23.656
bonds (distance) P-C4' energy: -25.658
flat angles C4'-P-C4' energy: -31.818
flat angles P-C4'-P energy: -20.530
tors. eta vs tors. theta energy: -47.946
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: 4
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -515.025066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.025066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.607271 (E_RNA)
where:
Base-Base interactions energy: -369.581
where: short stacking energy: -141.966
Base-Backbone interact. energy: -0.024
local terms energy: -146.001520
where:
bonds (distance) C4'-P energy: -26.300
bonds (distance) P-C4' energy: -24.931
flat angles C4'-P-C4' energy: -30.420
flat angles P-C4'-P energy: -18.819
tors. eta vs tors. theta energy: -45.531
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -495.991877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.991877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.975909 (E_RNA)
where:
Base-Base interactions energy: -358.194
where: short stacking energy: -139.517
Base-Backbone interact. energy: -0.104
local terms energy: -138.678080
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -19.144
flat angles C4'-P-C4' energy: -25.823
flat angles P-C4'-P energy: -20.500
tors. eta vs tors. theta energy: -45.328
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -492.557514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.557514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.152764 (E_RNA)
where:
Base-Base interactions energy: -349.568
where: short stacking energy: -134.064
Base-Backbone interact. energy: -0.001
local terms energy: -143.583592
where:
bonds (distance) C4'-P energy: -28.743
bonds (distance) P-C4' energy: -19.109
flat angles C4'-P-C4' energy: -31.029
flat angles P-C4'-P energy: -19.175
tors. eta vs tors. theta energy: -45.528
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -498.444036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.444036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.895633 (E_RNA)
where:
Base-Base interactions energy: -349.700
where: short stacking energy: -139.246
Base-Backbone interact. energy: -0.007
local terms energy: -149.188791
where:
bonds (distance) C4'-P energy: -18.949
bonds (distance) P-C4' energy: -27.872
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -45.282
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -478.618607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.618607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.435616 (E_RNA)
where:
Base-Base interactions energy: -344.193
where: short stacking energy: -131.905
Base-Backbone interact. energy: -0.013
local terms energy: -135.229529
where:
bonds (distance) C4'-P energy: -23.891
bonds (distance) P-C4' energy: -21.666
flat angles C4'-P-C4' energy: -27.270
flat angles P-C4'-P energy: -17.102
tors. eta vs tors. theta energy: -45.300
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: 10, replica: 3
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -461.089165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.089165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.371328 (E_RNA)
where:
Base-Base interactions energy: -327.580
where: short stacking energy: -122.090
Base-Backbone interact. energy: -0.054
local terms energy: -133.737405
where:
bonds (distance) C4'-P energy: -21.155
bonds (distance) P-C4' energy: -30.147
flat angles C4'-P-C4' energy: -22.643
flat angles P-C4'-P energy: -17.601
tors. eta vs tors. theta energy: -42.192
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: 1, replica: 8
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -549.456390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.456390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.778069 (E_RNA)
where:
Base-Base interactions energy: -383.560
where: short stacking energy: -150.459
Base-Backbone interact. energy: -0.001
local terms energy: -166.216982
where:
bonds (distance) C4'-P energy: -26.724
bonds (distance) P-C4' energy: -31.397
flat angles C4'-P-C4' energy: -33.930
flat angles P-C4'-P energy: -21.714
tors. eta vs tors. theta energy: -52.453
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -545.588303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.588303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.067983 (E_RNA)
where:
Base-Base interactions energy: -389.708
where: short stacking energy: -151.346
Base-Backbone interact. energy: -0.005
local terms energy: -156.354683
where:
bonds (distance) C4'-P energy: -25.509
bonds (distance) P-C4' energy: -32.800
flat angles C4'-P-C4' energy: -29.355
flat angles P-C4'-P energy: -19.507
tors. eta vs tors. theta energy: -49.184
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: 3, replica: 2
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -538.190071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.190071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.363306 (E_RNA)
where:
Base-Base interactions energy: -368.559
where: short stacking energy: -145.259
Base-Backbone interact. energy: -0.000
local terms energy: -169.913004
where:
bonds (distance) C4'-P energy: -28.024
bonds (distance) P-C4' energy: -30.741
flat angles C4'-P-C4' energy: -34.913
flat angles P-C4'-P energy: -25.890
tors. eta vs tors. theta energy: -50.345
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -517.204655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.204655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.434420 (E_RNA)
where:
Base-Base interactions energy: -372.109
where: short stacking energy: -140.298
Base-Backbone interact. energy: -0.029
local terms energy: -145.295965
where:
bonds (distance) C4'-P energy: -25.842
bonds (distance) P-C4' energy: -22.250
flat angles C4'-P-C4' energy: -28.141
flat angles P-C4'-P energy: -23.628
tors. eta vs tors. theta energy: -45.435
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: 10
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -508.773971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.773971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.018635 (E_RNA)
where:
Base-Base interactions energy: -359.464
where: short stacking energy: -139.363
Base-Backbone interact. energy: -0.240
local terms energy: -150.301262
where:
bonds (distance) C4'-P energy: -25.283
bonds (distance) P-C4' energy: -26.855
flat angles C4'-P-C4' energy: -27.240
flat angles P-C4'-P energy: -21.681
tors. eta vs tors. theta energy: -49.242
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -527.466014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.466014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.696411 (E_RNA)
where:
Base-Base interactions energy: -373.772
where: short stacking energy: -153.106
Base-Backbone interact. energy: -0.113
local terms energy: -153.812054
where:
bonds (distance) C4'-P energy: -26.115
bonds (distance) P-C4' energy: -25.771
flat angles C4'-P-C4' energy: -34.197
flat angles P-C4'-P energy: -18.582
tors. eta vs tors. theta energy: -49.147
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -498.582931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.582931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.197505 (E_RNA)
where:
Base-Base interactions energy: -356.533
where: short stacking energy: -134.884
Base-Backbone interact. energy: -0.002
local terms energy: -142.661921
where:
bonds (distance) C4'-P energy: -20.985
bonds (distance) P-C4' energy: -25.294
flat angles C4'-P-C4' energy: -27.625
flat angles P-C4'-P energy: -23.804
tors. eta vs tors. theta energy: -44.954
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -488.218572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.218572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.796187 (E_RNA)
where:
Base-Base interactions energy: -358.408
where: short stacking energy: -132.791
Base-Backbone interact. energy: -0.003
local terms energy: -130.584362
where:
bonds (distance) C4'-P energy: -23.406
bonds (distance) P-C4' energy: -18.486
flat angles C4'-P-C4' energy: -27.694
flat angles P-C4'-P energy: -20.175
tors. eta vs tors. theta energy: -40.823
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -474.014443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.014443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.133830 (E_RNA)
where:
Base-Base interactions energy: -349.896
where: short stacking energy: -134.247
Base-Backbone interact. energy: -0.606
local terms energy: -124.632206
where:
bonds (distance) C4'-P energy: -21.368
bonds (distance) P-C4' energy: -19.890
flat angles C4'-P-C4' energy: -24.424
flat angles P-C4'-P energy: -17.598
tors. eta vs tors. theta energy: -41.352
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: 10, replica: 6
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -488.359711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.359711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.910596 (E_RNA)
where:
Base-Base interactions energy: -341.735
where: short stacking energy: -125.959
Base-Backbone interact. energy: -0.225
local terms energy: -146.950932
where:
bonds (distance) C4'-P energy: -25.662
bonds (distance) P-C4' energy: -25.283
flat angles C4'-P-C4' energy: -31.836
flat angles P-C4'-P energy: -23.274
tors. eta vs tors. theta energy: -40.895
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -550.805038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.805038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.263000 (E_RNA)
where:
Base-Base interactions energy: -383.295
where: short stacking energy: -150.542
Base-Backbone interact. energy: -0.001
local terms energy: -168.091265
where:
bonds (distance) C4'-P energy: -28.506
bonds (distance) P-C4' energy: -29.120
flat angles C4'-P-C4' energy: -35.451
flat angles P-C4'-P energy: -26.448
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -539.107911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.107911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.379549 (E_RNA)
where:
Base-Base interactions energy: -386.931
where: short stacking energy: -150.252
Base-Backbone interact. energy: -0.001
local terms energy: -153.447462
where:
bonds (distance) C4'-P energy: -19.586
bonds (distance) P-C4' energy: -33.078
flat angles C4'-P-C4' energy: -31.146
flat angles P-C4'-P energy: -19.754
tors. eta vs tors. theta energy: -49.884
Dist. restrs. and SS energy: 1.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -534.060668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.060668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.337777 (E_RNA)
where:
Base-Base interactions energy: -378.602
where: short stacking energy: -146.075
Base-Backbone interact. energy: -0.000
local terms energy: -155.826183
where:
bonds (distance) C4'-P energy: -24.692
bonds (distance) P-C4' energy: -27.442
flat angles C4'-P-C4' energy: -31.528
flat angles P-C4'-P energy: -22.877
tors. eta vs tors. theta energy: -49.288
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -527.677463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.677463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.843572 (E_RNA)
where:
Base-Base interactions energy: -383.361
where: short stacking energy: -149.530
Base-Backbone interact. energy: -0.004
local terms energy: -146.061221
where:
bonds (distance) C4'-P energy: -21.103
bonds (distance) P-C4' energy: -21.282
flat angles C4'-P-C4' energy: -32.465
flat angles P-C4'-P energy: -21.734
tors. eta vs tors. theta energy: -49.478
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -520.136838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.136838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.528929 (E_RNA)
where:
Base-Base interactions energy: -367.830
where: short stacking energy: -146.967
Base-Backbone interact. energy: -0.007
local terms energy: -153.552810
where:
bonds (distance) C4'-P energy: -27.985
bonds (distance) P-C4' energy: -23.087
flat angles C4'-P-C4' energy: -32.427
flat angles P-C4'-P energy: -24.111
tors. eta vs tors. theta energy: -45.942
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -502.894739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.894739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.212934 (E_RNA)
where:
Base-Base interactions energy: -354.262
where: short stacking energy: -133.930
Base-Backbone interact. energy: -0.168
local terms energy: -148.782987
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -27.714
flat angles C4'-P-C4' energy: -24.521
flat angles P-C4'-P energy: -20.469
tors. eta vs tors. theta energy: -47.761
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: 155
Temperature: 1.200000
Total energy: -506.329383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.329383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.551564 (E_RNA)
where:
Base-Base interactions energy: -367.425
where: short stacking energy: -142.670
Base-Backbone interact. energy: -0.001
local terms energy: -139.703710
where:
bonds (distance) C4'-P energy: -24.104
bonds (distance) P-C4' energy: -22.881
flat angles C4'-P-C4' energy: -26.588
flat angles P-C4'-P energy: -17.990
tors. eta vs tors. theta energy: -48.141
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -501.035974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.035974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.146622 (E_RNA)
where:
Base-Base interactions energy: -353.920
where: short stacking energy: -136.271
Base-Backbone interact. energy: -0.007
local terms energy: -147.219797
where:
bonds (distance) C4'-P energy: -26.600
bonds (distance) P-C4' energy: -22.494
flat angles C4'-P-C4' energy: -28.521
flat angles P-C4'-P energy: -25.912
tors. eta vs tors. theta energy: -43.693
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -479.206581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.206581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.799997 (E_RNA)
where:
Base-Base interactions energy: -352.360
where: short stacking energy: -129.818
Base-Backbone interact. energy: -0.044
local terms energy: -129.746526
where:
bonds (distance) C4'-P energy: -20.147
bonds (distance) P-C4' energy: -25.057
flat angles C4'-P-C4' energy: -24.210
flat angles P-C4'-P energy: -18.887
tors. eta vs tors. theta energy: -41.447
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -489.776498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.776498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.600260 (E_RNA)
where:
Base-Base interactions energy: -355.607
where: short stacking energy: -139.188
Base-Backbone interact. energy: -0.002
local terms energy: -135.138630
where:
bonds (distance) C4'-P energy: -20.669
bonds (distance) P-C4' energy: -19.733
flat angles C4'-P-C4' energy: -26.968
flat angles P-C4'-P energy: -25.688
tors. eta vs tors. theta energy: -42.080
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -547.568126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.568126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.874969 (E_RNA)
where:
Base-Base interactions energy: -390.076
where: short stacking energy: -153.122
Base-Backbone interact. energy: -0.001
local terms energy: -157.798282
where:
bonds (distance) C4'-P energy: -22.619
bonds (distance) P-C4' energy: -27.696
flat angles C4'-P-C4' energy: -31.353
flat angles P-C4'-P energy: -25.383
tors. eta vs tors. theta energy: -50.747
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -536.284456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.284456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.936223 (E_RNA)
where:
Base-Base interactions energy: -373.856
where: short stacking energy: -146.289
Base-Backbone interact. energy: -0.005
local terms energy: -164.074948
where:
bonds (distance) C4'-P energy: -26.121
bonds (distance) P-C4' energy: -31.173
flat angles C4'-P-C4' energy: -35.639
flat angles P-C4'-P energy: -23.233
tors. eta vs tors. theta energy: -47.909
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -536.944642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.944642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.111606 (E_RNA)
where:
Base-Base interactions energy: -385.997
where: short stacking energy: -144.609
Base-Backbone interact. energy: -0.004
local terms energy: -151.111064
where:
bonds (distance) C4'-P energy: -23.201
bonds (distance) P-C4' energy: -27.638
flat angles C4'-P-C4' energy: -30.623
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -46.434
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -515.719055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.719055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.068636 (E_RNA)
where:
Base-Base interactions energy: -361.215
where: short stacking energy: -139.854
Base-Backbone interact. energy: -0.010
local terms energy: -154.916111
where:
bonds (distance) C4'-P energy: -32.474
bonds (distance) P-C4' energy: -26.987
flat angles C4'-P-C4' energy: -31.625
flat angles P-C4'-P energy: -20.929
tors. eta vs tors. theta energy: -42.902
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -524.993531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.993531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.075623 (E_RNA)
where:
Base-Base interactions energy: -371.622
where: short stacking energy: -140.168
Base-Backbone interact. energy: -0.217
local terms energy: -153.237539
where:
bonds (distance) C4'-P energy: -30.398
bonds (distance) P-C4' energy: -26.320
flat angles C4'-P-C4' energy: -29.001
flat angles P-C4'-P energy: -20.228
tors. eta vs tors. theta energy: -47.290
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -520.586025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.586025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.847333 (E_RNA)
where:
Base-Base interactions energy: -359.920
where: short stacking energy: -135.519
Base-Backbone interact. energy: 0.869
local terms energy: -161.796568
where:
bonds (distance) C4'-P energy: -31.550
bonds (distance) P-C4' energy: -30.864
flat angles C4'-P-C4' energy: -31.196
flat angles P-C4'-P energy: -21.790
tors. eta vs tors. theta energy: -46.396
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -498.636164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.636164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.261546 (E_RNA)
where:
Base-Base interactions energy: -368.891
where: short stacking energy: -142.706
Base-Backbone interact. energy: -0.020
local terms energy: -130.350452
where:
bonds (distance) C4'-P energy: -20.070
bonds (distance) P-C4' energy: -14.295
flat angles C4'-P-C4' energy: -31.025
flat angles P-C4'-P energy: -19.410
tors. eta vs tors. theta energy: -45.550
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: 4
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -489.823960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.823960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.403107 (E_RNA)
where:
Base-Base interactions energy: -347.659
where: short stacking energy: -132.623
Base-Backbone interact. energy: -0.194
local terms energy: -143.695642
where:
bonds (distance) C4'-P energy: -26.747
bonds (distance) P-C4' energy: -27.105
flat angles C4'-P-C4' energy: -31.405
flat angles P-C4'-P energy: -13.894
tors. eta vs tors. theta energy: -44.546
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -486.028126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.028126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.219416 (E_RNA)
where:
Base-Base interactions energy: -342.282
where: short stacking energy: -128.884
Base-Backbone interact. energy: -0.124
local terms energy: -143.813368
where:
bonds (distance) C4'-P energy: -25.742
bonds (distance) P-C4' energy: -26.357
flat angles C4'-P-C4' energy: -26.114
flat angles P-C4'-P energy: -20.250
tors. eta vs tors. theta energy: -45.350
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -477.531011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.531011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.022393 (E_RNA)
where:
Base-Base interactions energy: -329.714
where: short stacking energy: -126.578
Base-Backbone interact. energy: -0.009
local terms energy: -148.299653
where:
bonds (distance) C4'-P energy: -29.762
bonds (distance) P-C4' energy: -28.752
flat angles C4'-P-C4' energy: -27.116
flat angles P-C4'-P energy: -18.663
tors. eta vs tors. theta energy: -44.007
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: 1, replica: 9
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -542.374884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.374884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.632558 (E_RNA)
where:
Base-Base interactions energy: -384.144
where: short stacking energy: -151.549
Base-Backbone interact. energy: -0.001
local terms energy: -158.487492
where:
bonds (distance) C4'-P energy: -23.900
bonds (distance) P-C4' energy: -30.202
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -25.766
tors. eta vs tors. theta energy: -47.182
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: 8
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -540.567080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.567080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.878115 (E_RNA)
where:
Base-Base interactions energy: -377.749
where: short stacking energy: -141.818
Base-Backbone interact. energy: -1.118
local terms energy: -162.011345
where:
bonds (distance) C4'-P energy: -31.472
bonds (distance) P-C4' energy: -31.661
flat angles C4'-P-C4' energy: -30.762
flat angles P-C4'-P energy: -20.035
tors. eta vs tors. theta energy: -48.082
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: 2
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -545.096966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.096966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.837994 (E_RNA)
where:
Base-Base interactions energy: -386.804
where: short stacking energy: -154.896
Base-Backbone interact. energy: -0.005
local terms energy: -159.029141
where:
bonds (distance) C4'-P energy: -29.063
bonds (distance) P-C4' energy: -26.602
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -20.769
tors. eta vs tors. theta energy: -50.169
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -522.336084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.336084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.448713 (E_RNA)
where:
Base-Base interactions energy: -373.166
where: short stacking energy: -146.121
Base-Backbone interact. energy: -0.004
local terms energy: -149.278871
where:
bonds (distance) C4'-P energy: -22.242
bonds (distance) P-C4' energy: -27.746
flat angles C4'-P-C4' energy: -29.904
flat angles P-C4'-P energy: -21.646
tors. eta vs tors. theta energy: -47.741
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -521.834929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.834929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.228125 (E_RNA)
where:
Base-Base interactions energy: -367.006
where: short stacking energy: -145.104
Base-Backbone interact. energy: -0.001
local terms energy: -155.221154
where:
bonds (distance) C4'-P energy: -25.703
bonds (distance) P-C4' energy: -28.590
flat angles C4'-P-C4' energy: -29.999
flat angles P-C4'-P energy: -23.014
tors. eta vs tors. theta energy: -47.916
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -505.131020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.131020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.778789 (E_RNA)
where:
Base-Base interactions energy: -361.483
where: short stacking energy: -145.373
Base-Backbone interact. energy: -0.213
local terms energy: -144.082818
where:
bonds (distance) C4'-P energy: -26.098
bonds (distance) P-C4' energy: -27.078
flat angles C4'-P-C4' energy: -25.007
flat angles P-C4'-P energy: -19.612
tors. eta vs tors. theta energy: -46.288
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -511.306645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.306645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.963472 (E_RNA)
where:
Base-Base interactions energy: -362.890
where: short stacking energy: -145.570
Base-Backbone interact. energy: -0.315
local terms energy: -149.402368
where:
bonds (distance) C4'-P energy: -23.544
bonds (distance) P-C4' energy: -27.783
flat angles C4'-P-C4' energy: -27.951
flat angles P-C4'-P energy: -25.087
tors. eta vs tors. theta energy: -45.036
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -491.973091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.973091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.583790 (E_RNA)
where:
Base-Base interactions energy: -347.407
where: short stacking energy: -131.104
Base-Backbone interact. energy: 1.348
local terms energy: -148.193879
where:
bonds (distance) C4'-P energy: -21.320
bonds (distance) P-C4' energy: -24.035
flat angles C4'-P-C4' energy: -31.667
flat angles P-C4'-P energy: -25.804
tors. eta vs tors. theta energy: -45.368
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -478.836972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.836972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.849672 (E_RNA)
where:
Base-Base interactions energy: -341.751
where: short stacking energy: -133.755
Base-Backbone interact. energy: -0.039
local terms energy: -139.048605
where:
bonds (distance) C4'-P energy: -19.778
bonds (distance) P-C4' energy: -24.476
flat angles C4'-P-C4' energy: -32.196
flat angles P-C4'-P energy: -16.372
tors. eta vs tors. theta energy: -46.227
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -477.495186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.495186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.151202 (E_RNA)
where:
Base-Base interactions energy: -345.269
where: short stacking energy: -138.093
Base-Backbone interact. energy: -0.321
local terms energy: -132.560886
where:
bonds (distance) C4'-P energy: -21.621
bonds (distance) P-C4' energy: -25.892
flat angles C4'-P-C4' energy: -28.593
flat angles P-C4'-P energy: -14.981
tors. eta vs tors. theta energy: -41.473
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: 9
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -557.629160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.629160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.773532 (E_RNA)
where:
Base-Base interactions energy: -395.322
where: short stacking energy: -153.847
Base-Backbone interact. energy: -0.214
local terms energy: -162.237763
where:
bonds (distance) C4'-P energy: -30.690
bonds (distance) P-C4' energy: -25.866
flat angles C4'-P-C4' energy: -31.570
flat angles P-C4'-P energy: -25.220
tors. eta vs tors. theta energy: -48.891
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: 8
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -547.068605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.068605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.511184 (E_RNA)
where:
Base-Base interactions energy: -391.477
where: short stacking energy: -154.198
Base-Backbone interact. energy: -0.002
local terms energy: -156.031969
where:
bonds (distance) C4'-P energy: -19.383
bonds (distance) P-C4' energy: -31.321
flat angles C4'-P-C4' energy: -32.827
flat angles P-C4'-P energy: -23.386
tors. eta vs tors. theta energy: -49.114
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: 3, replica: 10
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -521.372727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.372727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.723815 (E_RNA)
where:
Base-Base interactions energy: -369.689
where: short stacking energy: -142.221
Base-Backbone interact. energy: 0.142
local terms energy: -152.176913
where:
bonds (distance) C4'-P energy: -27.255
bonds (distance) P-C4' energy: -31.659
flat angles C4'-P-C4' energy: -28.642
flat angles P-C4'-P energy: -18.892
tors. eta vs tors. theta energy: -45.729
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: 2
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -521.740251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.740251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.830997 (E_RNA)
where:
Base-Base interactions energy: -369.606
where: short stacking energy: -143.698
Base-Backbone interact. energy: -0.006
local terms energy: -152.218350
where:
bonds (distance) C4'-P energy: -27.667
bonds (distance) P-C4' energy: -31.091
flat angles C4'-P-C4' energy: -27.620
flat angles P-C4'-P energy: -21.512
tors. eta vs tors. theta energy: -44.328
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: 7
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -510.555288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.555288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.847064 (E_RNA)
where:
Base-Base interactions energy: -371.213
where: short stacking energy: -144.136
Base-Backbone interact. energy: -0.029
local terms energy: -139.605233
where:
bonds (distance) C4'-P energy: -23.879
bonds (distance) P-C4' energy: -17.036
flat angles C4'-P-C4' energy: -28.612
flat angles P-C4'-P energy: -23.895
tors. eta vs tors. theta energy: -46.183
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -514.958306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.958306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.232732 (E_RNA)
where:
Base-Base interactions energy: -362.078
where: short stacking energy: -142.973
Base-Backbone interact. energy: -0.001
local terms energy: -153.153496
where:
bonds (distance) C4'-P energy: -25.779
bonds (distance) P-C4' energy: -30.593
flat angles C4'-P-C4' energy: -30.003
flat angles P-C4'-P energy: -22.352
tors. eta vs tors. theta energy: -44.426
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: 6
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -504.825510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.825510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.141485 (E_RNA)
where:
Base-Base interactions energy: -365.183
where: short stacking energy: -144.247
Base-Backbone interact. energy: -0.038
local terms energy: -139.920392
where:
bonds (distance) C4'-P energy: -13.093
bonds (distance) P-C4' energy: -28.556
flat angles C4'-P-C4' energy: -27.981
flat angles P-C4'-P energy: -22.497
tors. eta vs tors. theta energy: -47.793
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: 1
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -488.933982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.933982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.732271 (E_RNA)
where:
Base-Base interactions energy: -351.558
where: short stacking energy: -141.497
Base-Backbone interact. energy: -0.251
local terms energy: -137.923445
where:
bonds (distance) C4'-P energy: -18.026
bonds (distance) P-C4' energy: -26.770
flat angles C4'-P-C4' energy: -30.176
flat angles P-C4'-P energy: -14.805
tors. eta vs tors. theta energy: -48.146
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: 9, replica: 5
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -484.733069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.733069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.637355 (E_RNA)
where:
Base-Base interactions energy: -347.131
where: short stacking energy: -129.472
Base-Backbone interact. energy: -0.639
local terms energy: -137.978953
where:
bonds (distance) C4'-P energy: -25.582
bonds (distance) P-C4' energy: -23.567
flat angles C4'-P-C4' energy: -28.983
flat angles P-C4'-P energy: -18.828
tors. eta vs tors. theta energy: -41.020
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -470.737955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.737955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.166974 (E_RNA)
where:
Base-Base interactions energy: -344.258
where: short stacking energy: -132.817
Base-Backbone interact. energy: -0.921
local terms energy: -125.987752
where:
bonds (distance) C4'-P energy: -23.247
bonds (distance) P-C4' energy: -22.113
flat angles C4'-P-C4' energy: -20.084
flat angles P-C4'-P energy: -18.128
tors. eta vs tors. theta energy: -42.416
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: 1, replica: 9
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -557.278618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.278618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.297474 (E_RNA)
where:
Base-Base interactions energy: -390.658
where: short stacking energy: -151.983
Base-Backbone interact. energy: -0.002
local terms energy: -166.637442
where:
bonds (distance) C4'-P energy: -27.994
bonds (distance) P-C4' energy: -29.497
flat angles C4'-P-C4' energy: -33.574
flat angles P-C4'-P energy: -24.495
tors. eta vs tors. theta energy: -51.077
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: 2, replica: 10
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -535.838741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.838741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.218816 (E_RNA)
where:
Base-Base interactions energy: -370.980
where: short stacking energy: -142.636
Base-Backbone interact. energy: -0.001
local terms energy: -165.238209
where:
bonds (distance) C4'-P energy: -27.011
bonds (distance) P-C4' energy: -30.449
flat angles C4'-P-C4' energy: -34.110
flat angles P-C4'-P energy: -26.497
tors. eta vs tors. theta energy: -47.170
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -533.185780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.185780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.921426 (E_RNA)
where:
Base-Base interactions energy: -374.237
where: short stacking energy: -150.341
Base-Backbone interact. energy: -0.004
local terms energy: -160.803556
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -29.893
flat angles P-C4'-P energy: -25.497
tors. eta vs tors. theta energy: -46.839
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -536.868866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.868866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.414747 (E_RNA)
where:
Base-Base interactions energy: -372.068
where: short stacking energy: -150.739
Base-Backbone interact. energy: -0.001
local terms energy: -165.346489
where:
bonds (distance) C4'-P energy: -26.070
bonds (distance) P-C4' energy: -30.464
flat angles C4'-P-C4' energy: -32.837
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -51.031
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: 5, replica: 2
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -513.284541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.284541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.632895 (E_RNA)
where:
Base-Base interactions energy: -363.491
where: short stacking energy: -142.500
Base-Backbone interact. energy: 0.133
local terms energy: -150.274051
where:
bonds (distance) C4'-P energy: -27.986
bonds (distance) P-C4' energy: -28.940
flat angles C4'-P-C4' energy: -27.424
flat angles P-C4'-P energy: -23.590
tors. eta vs tors. theta energy: -42.334
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -511.326988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.326988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.659846 (E_RNA)
where:
Base-Base interactions energy: -358.075
where: short stacking energy: -134.414
Base-Backbone interact. energy: -0.004
local terms energy: -153.580560
where:
bonds (distance) C4'-P energy: -28.981
bonds (distance) P-C4' energy: -28.538
flat angles C4'-P-C4' energy: -28.227
flat angles P-C4'-P energy: -23.063
tors. eta vs tors. theta energy: -44.773
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: 3
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -498.453772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.453772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.690410 (E_RNA)
where:
Base-Base interactions energy: -366.541
where: short stacking energy: -139.364
Base-Backbone interact. energy: -0.009
local terms energy: -132.140377
where:
bonds (distance) C4'-P energy: -21.434
bonds (distance) P-C4' energy: -18.982
flat angles C4'-P-C4' energy: -27.865
flat angles P-C4'-P energy: -18.416
tors. eta vs tors. theta energy: -45.443
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: 8, replica: 1
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -489.626455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.626455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.638632 (E_RNA)
where:
Base-Base interactions energy: -353.230
where: short stacking energy: -141.423
Base-Backbone interact. energy: -0.001
local terms energy: -137.407398
where:
bonds (distance) C4'-P energy: -21.770
bonds (distance) P-C4' energy: -17.641
flat angles C4'-P-C4' energy: -31.660
flat angles P-C4'-P energy: -18.272
tors. eta vs tors. theta energy: -48.064
Dist. restrs. and SS energy: 1.012 (S_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: 159
Temperature: 1.300000
Total energy: -482.338304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.338304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.328275 (E_RNA)
where:
Base-Base interactions energy: -354.046
where: short stacking energy: -133.348
Base-Backbone interact. energy: -0.002
local terms energy: -129.279784
where:
bonds (distance) C4'-P energy: -23.640
bonds (distance) P-C4' energy: -23.776
flat angles C4'-P-C4' energy: -26.089
flat angles P-C4'-P energy: -12.020
tors. eta vs tors. theta energy: -43.755
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: 10, replica: 4
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -489.873703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.873703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.120310 (E_RNA)
where:
Base-Base interactions energy: -354.113
where: short stacking energy: -137.364
Base-Backbone interact. energy: -0.022
local terms energy: -135.985154
where:
bonds (distance) C4'-P energy: -18.273
bonds (distance) P-C4' energy: -28.262
flat angles C4'-P-C4' energy: -27.459
flat angles P-C4'-P energy: -18.137
tors. eta vs tors. theta energy: -43.854
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -552.086771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.086771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.157281 (E_RNA)
where:
Base-Base interactions energy: -393.331
where: short stacking energy: -155.398
Base-Backbone interact. energy: -0.175
local terms energy: -158.651705
where:
bonds (distance) C4'-P energy: -21.239
bonds (distance) P-C4' energy: -29.530
flat angles C4'-P-C4' energy: -34.661
flat angles P-C4'-P energy: -24.862
tors. eta vs tors. theta energy: -48.360
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -542.573856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.573856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.866942 (E_RNA)
where:
Base-Base interactions energy: -381.398
where: short stacking energy: -148.026
Base-Backbone interact. energy: -0.002
local terms energy: -161.467452
where:
bonds (distance) C4'-P energy: -29.521
bonds (distance) P-C4' energy: -26.587
flat angles C4'-P-C4' energy: -32.815
flat angles P-C4'-P energy: -23.261
tors. eta vs tors. theta energy: -49.283
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -542.598943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.598943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.229434 (E_RNA)
where:
Base-Base interactions energy: -377.737
where: short stacking energy: -146.010
Base-Backbone interact. energy: -0.015
local terms energy: -165.477617
where:
bonds (distance) C4'-P energy: -31.447
bonds (distance) P-C4' energy: -28.590
flat angles C4'-P-C4' energy: -34.210
flat angles P-C4'-P energy: -21.070
tors. eta vs tors. theta energy: -50.160
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: 4, replica: 8
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -535.555283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.555283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.939800 (E_RNA)
where:
Base-Base interactions energy: -375.752
where: short stacking energy: -152.616
Base-Backbone interact. energy: -0.001
local terms energy: -160.186600
where:
bonds (distance) C4'-P energy: -28.712
bonds (distance) P-C4' energy: -32.139
flat angles C4'-P-C4' energy: -27.954
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -50.436
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -510.770001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.770001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.388133 (E_RNA)
where:
Base-Base interactions energy: -363.835
where: short stacking energy: -143.660
Base-Backbone interact. energy: 2.068
local terms energy: -149.620727
where:
bonds (distance) C4'-P energy: -24.929
bonds (distance) P-C4' energy: -24.063
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -22.485
tors. eta vs tors. theta energy: -48.937
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -515.448684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.448684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.850378 (E_RNA)
where:
Base-Base interactions energy: -358.248
where: short stacking energy: -141.154
Base-Backbone interact. energy: 0.356
local terms energy: -157.958128
where:
bonds (distance) C4'-P energy: -25.576
bonds (distance) P-C4' energy: -30.516
flat angles C4'-P-C4' energy: -31.906
flat angles P-C4'-P energy: -20.865
tors. eta vs tors. theta energy: -49.096
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -501.118146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.118146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.495916 (E_RNA)
where:
Base-Base interactions energy: -357.873
where: short stacking energy: -140.084
Base-Backbone interact. energy: -0.014
local terms energy: -143.608302
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -20.522
flat angles C4'-P-C4' energy: -29.575
flat angles P-C4'-P energy: -22.972
tors. eta vs tors. theta energy: -47.319
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -479.640932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.640932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.359279 (E_RNA)
where:
Base-Base interactions energy: -356.508
where: short stacking energy: -138.187
Base-Backbone interact. energy: -0.025
local terms energy: -124.257761
where:
bonds (distance) C4'-P energy: -22.478
bonds (distance) P-C4' energy: -19.060
flat angles C4'-P-C4' energy: -21.567
flat angles P-C4'-P energy: -18.076
tors. eta vs tors. theta energy: -43.077
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -479.281790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.281790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.914745 (E_RNA)
where:
Base-Base interactions energy: -345.712
where: short stacking energy: -135.248
Base-Backbone interact. energy: -0.069
local terms energy: -134.133489
where:
bonds (distance) C4'-P energy: -21.962
bonds (distance) P-C4' energy: -22.127
flat angles C4'-P-C4' energy: -26.681
flat angles P-C4'-P energy: -19.813
tors. eta vs tors. theta energy: -43.551
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: 4
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -465.777352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.777352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.879295 (E_RNA)
where:
Base-Base interactions energy: -330.511
where: short stacking energy: -120.068
Base-Backbone interact. energy: 1.095
local terms energy: -137.463761
where:
bonds (distance) C4'-P energy: -26.689
bonds (distance) P-C4' energy: -27.926
flat angles C4'-P-C4' energy: -27.720
flat angles P-C4'-P energy: -15.831
tors. eta vs tors. theta energy: -39.299
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -551.991031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.991031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.208613 (E_RNA)
where:
Base-Base interactions energy: -391.032
where: short stacking energy: -152.888
Base-Backbone interact. energy: -0.866
local terms energy: -160.310692
where:
bonds (distance) C4'-P energy: -27.961
bonds (distance) P-C4' energy: -29.925
flat angles C4'-P-C4' energy: -29.733
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -51.228
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: 7
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -533.207119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.207119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.752810 (E_RNA)
where:
Base-Base interactions energy: -380.975
where: short stacking energy: -150.390
Base-Backbone interact. energy: -0.964
local terms energy: -151.813536
where:
bonds (distance) C4'-P energy: -23.261
bonds (distance) P-C4' energy: -27.506
flat angles C4'-P-C4' energy: -28.262
flat angles P-C4'-P energy: -26.534
tors. eta vs tors. theta energy: -46.251
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -529.644019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.644019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.797117 (E_RNA)
where:
Base-Base interactions energy: -373.388
where: short stacking energy: -145.015
Base-Backbone interact. energy: -0.000
local terms energy: -158.082902
where:
bonds (distance) C4'-P energy: -23.035
bonds (distance) P-C4' energy: -28.777
flat angles C4'-P-C4' energy: -32.823
flat angles P-C4'-P energy: -25.676
tors. eta vs tors. theta energy: -47.771
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -529.331694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.331694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.546983 (E_RNA)
where:
Base-Base interactions energy: -382.191
where: short stacking energy: -149.872
Base-Backbone interact. energy: -0.001
local terms energy: -147.355272
where:
bonds (distance) C4'-P energy: -22.686
bonds (distance) P-C4' energy: -24.556
flat angles C4'-P-C4' energy: -30.326
flat angles P-C4'-P energy: -19.644
tors. eta vs tors. theta energy: -50.143
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -520.764370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.764370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.058546 (E_RNA)
where:
Base-Base interactions energy: -371.236
where: short stacking energy: -151.831
Base-Backbone interact. energy: -0.011
local terms energy: -149.811669
where:
bonds (distance) C4'-P energy: -26.189
bonds (distance) P-C4' energy: -24.876
flat angles C4'-P-C4' energy: -28.854
flat angles P-C4'-P energy: -19.595
tors. eta vs tors. theta energy: -50.298
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: 2
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -508.236849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.236849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.465341 (E_RNA)
where:
Base-Base interactions energy: -376.473
where: short stacking energy: -146.829
Base-Backbone interact. energy: -0.578
local terms energy: -131.849474
where:
bonds (distance) C4'-P energy: -23.826
bonds (distance) P-C4' energy: -17.750
flat angles C4'-P-C4' energy: -25.201
flat angles P-C4'-P energy: -17.213
tors. eta vs tors. theta energy: -47.860
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -496.567426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.567426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.975013 (E_RNA)
where:
Base-Base interactions energy: -354.343
where: short stacking energy: -135.801
Base-Backbone interact. energy: -0.007
local terms energy: -142.625425
where:
bonds (distance) C4'-P energy: -21.905
bonds (distance) P-C4' energy: -24.919
flat angles C4'-P-C4' energy: -27.963
flat angles P-C4'-P energy: -22.818
tors. eta vs tors. theta energy: -45.020
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: 5
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -493.353574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.353574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.184616 (E_RNA)
where:
Base-Base interactions energy: -352.795
where: short stacking energy: -137.902
Base-Backbone interact. energy: -0.244
local terms energy: -141.241418
where:
bonds (distance) C4'-P energy: -24.760
bonds (distance) P-C4' energy: -21.374
flat angles C4'-P-C4' energy: -29.298
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -45.179
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -475.238769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.238769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.658373 (E_RNA)
where:
Base-Base interactions energy: -339.771
where: short stacking energy: -128.933
Base-Backbone interact. energy: -0.005
local terms energy: -136.003220
where:
bonds (distance) C4'-P energy: -19.739
bonds (distance) P-C4' energy: -25.396
flat angles C4'-P-C4' energy: -29.650
flat angles P-C4'-P energy: -16.489
tors. eta vs tors. theta energy: -44.728
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -459.801119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.801119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.147572 (E_RNA)
where:
Base-Base interactions energy: -336.941
where: short stacking energy: -121.889
Base-Backbone interact. energy: 0.341
local terms energy: -124.450260
where:
bonds (distance) C4'-P energy: -24.425
bonds (distance) P-C4' energy: -19.269
flat angles C4'-P-C4' energy: -20.267
flat angles P-C4'-P energy: -20.604
tors. eta vs tors. theta energy: -39.884
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -549.480816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.480816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.784003 (E_RNA)
where:
Base-Base interactions energy: -391.090
where: short stacking energy: -156.535
Base-Backbone interact. energy: -0.002
local terms energy: -158.691925
where:
bonds (distance) C4'-P energy: -26.201
bonds (distance) P-C4' energy: -30.008
flat angles C4'-P-C4' energy: -29.298
flat angles P-C4'-P energy: -22.382
tors. eta vs tors. theta energy: -50.803
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: 2, replica: 7
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -544.675105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.675105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.933801 (E_RNA)
where:
Base-Base interactions energy: -381.910
where: short stacking energy: -149.060
Base-Backbone interact. energy: -0.007
local terms energy: -163.017154
where:
bonds (distance) C4'-P energy: -31.281
bonds (distance) P-C4' energy: -27.974
flat angles C4'-P-C4' energy: -29.600
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -49.986
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: 10
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -533.189918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.189918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.166938 (E_RNA)
where:
Base-Base interactions energy: -381.742
where: short stacking energy: -146.039
Base-Backbone interact. energy: -0.001
local terms energy: -152.423588
where:
bonds (distance) C4'-P energy: -23.644
bonds (distance) P-C4' energy: -25.406
flat angles C4'-P-C4' energy: -30.502
flat angles P-C4'-P energy: -26.673
tors. eta vs tors. theta energy: -46.199
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -528.707358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.707358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.259184 (E_RNA)
where:
Base-Base interactions energy: -382.085
where: short stacking energy: -147.831
Base-Backbone interact. energy: -0.004
local terms energy: -147.170224
where:
bonds (distance) C4'-P energy: -23.845
bonds (distance) P-C4' energy: -21.384
flat angles C4'-P-C4' energy: -28.992
flat angles P-C4'-P energy: -25.942
tors. eta vs tors. theta energy: -47.008
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -514.229421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.229421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.533606 (E_RNA)
where:
Base-Base interactions energy: -365.118
where: short stacking energy: -138.463
Base-Backbone interact. energy: -0.178
local terms energy: -149.363316
where:
bonds (distance) C4'-P energy: -29.824
bonds (distance) P-C4' energy: -23.555
flat angles C4'-P-C4' energy: -29.444
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -45.342
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -491.001663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.001663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.312534 (E_RNA)
where:
Base-Base interactions energy: -355.519
where: short stacking energy: -131.539
Base-Backbone interact. energy: -0.018
local terms energy: -135.775561
where:
bonds (distance) C4'-P energy: -26.553
bonds (distance) P-C4' energy: -25.267
flat angles C4'-P-C4' energy: -25.289
flat angles P-C4'-P energy: -17.789
tors. eta vs tors. theta energy: -40.878
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -496.460718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.460718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.129916 (E_RNA)
where:
Base-Base interactions energy: -350.656
where: short stacking energy: -130.091
Base-Backbone interact. energy: -0.010
local terms energy: -146.464000
where:
bonds (distance) C4'-P energy: -25.144
bonds (distance) P-C4' energy: -24.575
flat angles C4'-P-C4' energy: -31.706
flat angles P-C4'-P energy: -19.860
tors. eta vs tors. theta energy: -45.179
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: 8, replica: 5
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -493.423479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.423479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.833024 (E_RNA)
where:
Base-Base interactions energy: -339.134
where: short stacking energy: -124.142
Base-Backbone interact. energy: -0.050
local terms energy: -154.649006
where:
bonds (distance) C4'-P energy: -30.355
bonds (distance) P-C4' energy: -23.411
flat angles C4'-P-C4' energy: -32.559
flat angles P-C4'-P energy: -26.198
tors. eta vs tors. theta energy: -42.126
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: 4
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -467.012835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.012835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.923486 (E_RNA)
where:
Base-Base interactions energy: -328.267
where: short stacking energy: -127.311
Base-Backbone interact. energy: -0.022
local terms energy: -141.508813
where:
bonds (distance) C4'-P energy: -23.254
bonds (distance) P-C4' energy: -28.367
flat angles C4'-P-C4' energy: -26.982
flat angles P-C4'-P energy: -17.532
tors. eta vs tors. theta energy: -45.375
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -468.548937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.548937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.723378 (E_RNA)
where:
Base-Base interactions energy: -324.061
where: short stacking energy: -124.672
Base-Backbone interact. energy: 0.013
local terms energy: -145.675449
where:
bonds (distance) C4'-P energy: -26.785
bonds (distance) P-C4' energy: -31.542
flat angles C4'-P-C4' energy: -24.335
flat angles P-C4'-P energy: -16.999
tors. eta vs tors. theta energy: -46.014
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -548.321324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.321324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.881694 (E_RNA)
where:
Base-Base interactions energy: -384.023
where: short stacking energy: -150.673
Base-Backbone interact. energy: -0.003
local terms energy: -164.855298
where:
bonds (distance) C4'-P energy: -23.894
bonds (distance) P-C4' energy: -33.644
flat angles C4'-P-C4' energy: -31.630
flat angles P-C4'-P energy: -26.855
tors. eta vs tors. theta energy: -48.831
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -529.738637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.738637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.288507 (E_RNA)
where:
Base-Base interactions energy: -371.475
where: short stacking energy: -152.340
Base-Backbone interact. energy: -0.050
local terms energy: -159.466859
where:
bonds (distance) C4'-P energy: -31.179
bonds (distance) P-C4' energy: -25.960
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -22.491
tors. eta vs tors. theta energy: -48.521
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -537.099950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.099950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.317757 (E_RNA)
where:
Base-Base interactions energy: -385.497
where: short stacking energy: -151.192
Base-Backbone interact. energy: -0.001
local terms energy: -151.819326
where:
bonds (distance) C4'-P energy: -23.654
bonds (distance) P-C4' energy: -27.681
flat angles C4'-P-C4' energy: -32.677
flat angles P-C4'-P energy: -21.589
tors. eta vs tors. theta energy: -46.218
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -522.916198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.916198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.207505 (E_RNA)
where:
Base-Base interactions energy: -370.778
where: short stacking energy: -142.073
Base-Backbone interact. energy: -0.002
local terms energy: -152.426814
where:
bonds (distance) C4'-P energy: -26.969
bonds (distance) P-C4' energy: -27.034
flat angles C4'-P-C4' energy: -28.633
flat angles P-C4'-P energy: -25.883
tors. eta vs tors. theta energy: -43.907
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -522.597512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.597512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.159818 (E_RNA)
where:
Base-Base interactions energy: -367.578
where: short stacking energy: -144.157
Base-Backbone interact. energy: -0.001
local terms energy: -155.580516
where:
bonds (distance) C4'-P energy: -25.774
bonds (distance) P-C4' energy: -30.270
flat angles C4'-P-C4' energy: -27.566
flat angles P-C4'-P energy: -23.821
tors. eta vs tors. theta energy: -48.150
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: 6, replica: 3
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -512.762755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.762755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.023663 (E_RNA)
where:
Base-Base interactions energy: -360.807
where: short stacking energy: -141.538
Base-Backbone interact. energy: -0.003
local terms energy: -152.214416
where:
bonds (distance) C4'-P energy: -25.372
bonds (distance) P-C4' energy: -30.875
flat angles C4'-P-C4' energy: -32.461
flat angles P-C4'-P energy: -16.386
tors. eta vs tors. theta energy: -47.120
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -491.508324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.508324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.916884 (E_RNA)
where:
Base-Base interactions energy: -346.815
where: short stacking energy: -131.425
Base-Backbone interact. energy: -0.222
local terms energy: -144.880040
where:
bonds (distance) C4'-P energy: -21.330
bonds (distance) P-C4' energy: -30.080
flat angles C4'-P-C4' energy: -26.568
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -45.437
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: 163
Temperature: 1.250000
Total energy: -497.912271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.912271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.405778 (E_RNA)
where:
Base-Base interactions energy: -354.365
where: short stacking energy: -137.088
Base-Backbone interact. energy: 1.371
local terms energy: -145.411518
where:
bonds (distance) C4'-P energy: -21.330
bonds (distance) P-C4' energy: -26.569
flat angles C4'-P-C4' energy: -30.632
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -46.000
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: 4
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -474.947552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.947552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.558192 (E_RNA)
where:
Base-Base interactions energy: -337.615
where: short stacking energy: -124.554
Base-Backbone interact. energy: -0.068
local terms energy: -137.975667
where:
bonds (distance) C4'-P energy: -27.319
bonds (distance) P-C4' energy: -30.838
flat angles C4'-P-C4' energy: -23.108
flat angles P-C4'-P energy: -18.305
tors. eta vs tors. theta energy: -38.406
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -461.816383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.816383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.093296 (E_RNA)
where:
Base-Base interactions energy: -340.255
where: short stacking energy: -127.392
Base-Backbone interact. energy: -0.424
local terms energy: -121.414742
where:
bonds (distance) C4'-P energy: -23.580
bonds (distance) P-C4' energy: -19.859
flat angles C4'-P-C4' energy: -24.428
flat angles P-C4'-P energy: -15.379
tors. eta vs tors. theta energy: -38.169
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: 1, replica: 10
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -533.782801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.782801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.992629 (E_RNA)
where:
Base-Base interactions energy: -378.664
where: short stacking energy: -149.769
Base-Backbone interact. energy: -0.082
local terms energy: -155.360053
where:
bonds (distance) C4'-P energy: -23.176
bonds (distance) P-C4' energy: -35.279
flat angles C4'-P-C4' energy: -29.222
flat angles P-C4'-P energy: -22.629
tors. eta vs tors. theta energy: -45.054
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -539.627079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.627079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.742005 (E_RNA)
where:
Base-Base interactions energy: -389.069
where: short stacking energy: -147.972
Base-Backbone interact. energy: -0.009
local terms energy: -151.663739
where:
bonds (distance) C4'-P energy: -18.062
bonds (distance) P-C4' energy: -31.087
flat angles C4'-P-C4' energy: -29.308
flat angles P-C4'-P energy: -23.156
tors. eta vs tors. theta energy: -50.051
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -532.301350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.301350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.617455 (E_RNA)
where:
Base-Base interactions energy: -376.532
where: short stacking energy: -141.871
Base-Backbone interact. energy: -0.009
local terms energy: -156.075936
where:
bonds (distance) C4'-P energy: -23.107
bonds (distance) P-C4' energy: -26.531
flat angles C4'-P-C4' energy: -33.012
flat angles P-C4'-P energy: -23.475
tors. eta vs tors. theta energy: -49.951
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: 7
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -524.589289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.589289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.903015 (E_RNA)
where:
Base-Base interactions energy: -367.461
where: short stacking energy: -137.630
Base-Backbone interact. energy: -0.017
local terms energy: -157.425391
where:
bonds (distance) C4'-P energy: -24.571
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -28.384
flat angles P-C4'-P energy: -25.864
tors. eta vs tors. theta energy: -49.334
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: 5, replica: 3
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -516.993015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.993015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.467956 (E_RNA)
where:
Base-Base interactions energy: -372.074
where: short stacking energy: -144.533
Base-Backbone interact. energy: -0.002
local terms energy: -145.392703
where:
bonds (distance) C4'-P energy: -24.451
bonds (distance) P-C4' energy: -20.464
flat angles C4'-P-C4' energy: -34.155
flat angles P-C4'-P energy: -18.049
tors. eta vs tors. theta energy: -48.273
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: 6
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -510.190791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.190791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.375954 (E_RNA)
where:
Base-Base interactions energy: -366.609
where: short stacking energy: -140.327
Base-Backbone interact. energy: -0.019
local terms energy: -143.747563
where:
bonds (distance) C4'-P energy: -21.263
bonds (distance) P-C4' energy: -25.342
flat angles C4'-P-C4' energy: -27.252
flat angles P-C4'-P energy: -22.939
tors. eta vs tors. theta energy: -46.952
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: 2
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -501.741290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.741290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.033532 (E_RNA)
where:
Base-Base interactions energy: -348.388
where: short stacking energy: -132.512
Base-Backbone interact. energy: -0.245
local terms energy: -153.400336
where:
bonds (distance) C4'-P energy: -31.550
bonds (distance) P-C4' energy: -25.928
flat angles C4'-P-C4' energy: -29.204
flat angles P-C4'-P energy: -19.698
tors. eta vs tors. theta energy: -47.020
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: 5
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -488.134890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.134890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.450798 (E_RNA)
where:
Base-Base interactions energy: -354.296
where: short stacking energy: -131.557
Base-Backbone interact. energy: -0.003
local terms energy: -134.166379
where:
bonds (distance) C4'-P energy: -21.396
bonds (distance) P-C4' energy: -26.065
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -13.480
tors. eta vs tors. theta energy: -44.749
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -483.030140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.030140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.987682 (E_RNA)
where:
Base-Base interactions energy: -354.260
where: short stacking energy: -133.209
Base-Backbone interact. energy: -0.440
local terms energy: -129.288044
where:
bonds (distance) C4'-P energy: -20.595
bonds (distance) P-C4' energy: -19.145
flat angles C4'-P-C4' energy: -26.116
flat angles P-C4'-P energy: -18.759
tors. eta vs tors. theta energy: -44.673
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: 4
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -465.242578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.242578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.813905 (E_RNA)
where:
Base-Base interactions energy: -340.689
where: short stacking energy: -133.247
Base-Backbone interact. energy: -0.188
local terms energy: -124.936950
where:
bonds (distance) C4'-P energy: -24.384
bonds (distance) P-C4' energy: -12.426
flat angles C4'-P-C4' energy: -24.097
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -41.894
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: 10
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -544.979190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.979190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.696665 (E_RNA)
where:
Base-Base interactions energy: -383.000
where: short stacking energy: -144.541
Base-Backbone interact. energy: -0.001
local terms energy: -162.695313
where:
bonds (distance) C4'-P energy: -29.088
bonds (distance) P-C4' energy: -27.474
flat angles C4'-P-C4' energy: -33.518
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: -49.164
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: 2, replica: 9
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -542.942388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.942388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.117762 (E_RNA)
where:
Base-Base interactions energy: -379.789
where: short stacking energy: -148.561
Base-Backbone interact. energy: -0.003
local terms energy: -163.325923
where:
bonds (distance) C4'-P energy: -26.207
bonds (distance) P-C4' energy: -31.436
flat angles C4'-P-C4' energy: -30.301
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -51.449
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: 8
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -534.583567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.583567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.016752 (E_RNA)
where:
Base-Base interactions energy: -385.634
where: short stacking energy: -143.540
Base-Backbone interact. energy: 0.693
local terms energy: -150.076348
where:
bonds (distance) C4'-P energy: -24.947
bonds (distance) P-C4' energy: -30.250
flat angles C4'-P-C4' energy: -29.283
flat angles P-C4'-P energy: -20.688
tors. eta vs tors. theta energy: -44.909
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: 4, replica: 3
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -528.449238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.449238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.926596 (E_RNA)
where:
Base-Base interactions energy: -380.092
where: short stacking energy: -147.383
Base-Backbone interact. energy: -0.011
local terms energy: -148.823328
where:
bonds (distance) C4'-P energy: -20.107
bonds (distance) P-C4' energy: -23.787
flat angles C4'-P-C4' energy: -32.326
flat angles P-C4'-P energy: -25.174
tors. eta vs tors. theta energy: -47.430
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: 7
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -520.154004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.154004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.481444 (E_RNA)
where:
Base-Base interactions energy: -377.846
where: short stacking energy: -149.691
Base-Backbone interact. energy: -0.002
local terms energy: -142.633781
where:
bonds (distance) C4'-P energy: -20.182
bonds (distance) P-C4' energy: -22.766
flat angles C4'-P-C4' energy: -32.808
flat angles P-C4'-P energy: -14.972
tors. eta vs tors. theta energy: -51.906
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: 6
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -506.328646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.328646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.511683 (E_RNA)
where:
Base-Base interactions energy: -362.748
where: short stacking energy: -138.412
Base-Backbone interact. energy: -0.003
local terms energy: -144.875883
where:
bonds (distance) C4'-P energy: -23.851
bonds (distance) P-C4' energy: -28.061
flat angles C4'-P-C4' energy: -28.616
flat angles P-C4'-P energy: -22.199
tors. eta vs tors. theta energy: -42.148
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -493.381788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.381788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.668190 (E_RNA)
where:
Base-Base interactions energy: -351.090
where: short stacking energy: -131.119
Base-Backbone interact. energy: -0.057
local terms energy: -142.521778
where:
bonds (distance) C4'-P energy: -23.923
bonds (distance) P-C4' energy: -26.046
flat angles C4'-P-C4' energy: -32.338
flat angles P-C4'-P energy: -16.949
tors. eta vs tors. theta energy: -43.266
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -492.967619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.967619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.664476 (E_RNA)
where:
Base-Base interactions energy: -359.896
where: short stacking energy: -140.507
Base-Backbone interact. energy: -0.007
local terms energy: -133.761502
where:
bonds (distance) C4'-P energy: -23.319
bonds (distance) P-C4' energy: -18.065
flat angles C4'-P-C4' energy: -27.440
flat angles P-C4'-P energy: -19.416
tors. eta vs tors. theta energy: -45.521
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -471.062663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.062663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.435550 (E_RNA)
where:
Base-Base interactions energy: -349.768
where: short stacking energy: -131.404
Base-Backbone interact. energy: -0.024
local terms energy: -121.643921
where:
bonds (distance) C4'-P energy: -21.035
bonds (distance) P-C4' energy: -14.379
flat angles C4'-P-C4' energy: -27.921
flat angles P-C4'-P energy: -16.637
tors. eta vs tors. theta energy: -41.671
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: 4
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -469.726188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.726188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.093330 (E_RNA)
where:
Base-Base interactions energy: -341.121
where: short stacking energy: -135.500
Base-Backbone interact. energy: -0.042
local terms energy: -133.319691
where:
bonds (distance) C4'-P energy: -17.301
bonds (distance) P-C4' energy: -27.751
flat angles C4'-P-C4' energy: -25.877
flat angles P-C4'-P energy: -17.880
tors. eta vs tors. theta energy: -44.511
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.390 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -555.008390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.008390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.607834 (E_RNA)
where:
Base-Base interactions energy: -380.644
where: short stacking energy: -156.527
Base-Backbone interact. energy: -0.005
local terms energy: -175.191955
where:
bonds (distance) C4'-P energy: -31.510
bonds (distance) P-C4' energy: -33.205
flat angles C4'-P-C4' energy: -32.716
flat angles P-C4'-P energy: -26.234
tors. eta vs tors. theta energy: -51.527
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -545.668800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.668800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.048588 (E_RNA)
where:
Base-Base interactions energy: -381.892
where: short stacking energy: -151.230
Base-Backbone interact. energy: -0.001
local terms energy: -164.156021
where:
bonds (distance) C4'-P energy: -27.528
bonds (distance) P-C4' energy: -29.225
flat angles C4'-P-C4' energy: -31.991
flat angles P-C4'-P energy: -29.015
tors. eta vs tors. theta energy: -46.398
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -540.420627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.420627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.560930 (E_RNA)
where:
Base-Base interactions energy: -378.234
where: short stacking energy: -153.774
Base-Backbone interact. energy: -0.384
local terms energy: -161.943250
where:
bonds (distance) C4'-P energy: -23.461
bonds (distance) P-C4' energy: -29.398
flat angles C4'-P-C4' energy: -34.841
flat angles P-C4'-P energy: -24.282
tors. eta vs tors. theta energy: -49.961
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: 8
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -529.072651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.072651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.171400 (E_RNA)
where:
Base-Base interactions energy: -379.289
where: short stacking energy: -145.780
Base-Backbone interact. energy: -0.004
local terms energy: -150.207707
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -26.392
flat angles C4'-P-C4' energy: -26.311
flat angles P-C4'-P energy: -21.610
tors. eta vs tors. theta energy: -46.713
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -514.178188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.178188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.334280 (E_RNA)
where:
Base-Base interactions energy: -366.146
where: short stacking energy: -141.535
Base-Backbone interact. energy: -0.018
local terms energy: -148.348484
where:
bonds (distance) C4'-P energy: -25.231
bonds (distance) P-C4' energy: -23.330
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -22.918
tors. eta vs tors. theta energy: -45.250
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -503.348860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.348860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.348433 (E_RNA)
where:
Base-Base interactions energy: -354.269
where: short stacking energy: -140.621
Base-Backbone interact. energy: -0.283
local terms energy: -150.015463
where:
bonds (distance) C4'-P energy: -27.397
bonds (distance) P-C4' energy: -29.188
flat angles C4'-P-C4' energy: -27.072
flat angles P-C4'-P energy: -20.271
tors. eta vs tors. theta energy: -46.087
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -491.848501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.848501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.375128 (E_RNA)
where:
Base-Base interactions energy: -349.703
where: short stacking energy: -132.464
Base-Backbone interact. energy: -0.146
local terms energy: -142.525610
where:
bonds (distance) C4'-P energy: -24.366
bonds (distance) P-C4' energy: -29.335
flat angles C4'-P-C4' energy: -23.486
flat angles P-C4'-P energy: -21.496
tors. eta vs tors. theta energy: -43.842
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -488.116220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.116220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.710338 (E_RNA)
where:
Base-Base interactions energy: -359.064
where: short stacking energy: -135.547
Base-Backbone interact. energy: 0.056
local terms energy: -129.702588
where:
bonds (distance) C4'-P energy: -20.622
bonds (distance) P-C4' energy: -28.394
flat angles C4'-P-C4' energy: -24.333
flat angles P-C4'-P energy: -14.907
tors. eta vs tors. theta energy: -41.446
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: 9, replica: 4
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -477.448573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.448573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.034955 (E_RNA)
where:
Base-Base interactions energy: -339.371
where: short stacking energy: -132.006
Base-Backbone interact. energy: -0.518
local terms energy: -138.145910
where:
bonds (distance) C4'-P energy: -30.123
bonds (distance) P-C4' energy: -26.264
flat angles C4'-P-C4' energy: -20.242
flat angles P-C4'-P energy: -19.310
tors. eta vs tors. theta energy: -42.207
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -472.732686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.732686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.971889 (E_RNA)
where:
Base-Base interactions energy: -351.336
where: short stacking energy: -130.196
Base-Backbone interact. energy: -0.033
local terms energy: -121.603127
where:
bonds (distance) C4'-P energy: -17.698
bonds (distance) P-C4' energy: -22.745
flat angles C4'-P-C4' energy: -27.813
flat angles P-C4'-P energy: -12.475
tors. eta vs tors. theta energy: -40.873
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: 10
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -549.534661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.534661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.870256 (E_RNA)
where:
Base-Base interactions energy: -381.221
where: short stacking energy: -148.076
Base-Backbone interact. energy: -0.014
local terms energy: -168.635705
where:
bonds (distance) C4'-P energy: -28.446
bonds (distance) P-C4' energy: -31.847
flat angles C4'-P-C4' energy: -32.614
flat angles P-C4'-P energy: -27.251
tors. eta vs tors. theta energy: -48.478
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -536.032502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.032502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.407413 (E_RNA)
where:
Base-Base interactions energy: -376.404
where: short stacking energy: -149.048
Base-Backbone interact. energy: -0.010
local terms energy: -159.993471
where:
bonds (distance) C4'-P energy: -26.958
bonds (distance) P-C4' energy: -31.133
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -23.939
tors. eta vs tors. theta energy: -49.171
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: 9
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -543.774878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.774878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.031425 (E_RNA)
where:
Base-Base interactions energy: -373.041
where: short stacking energy: -142.283
Base-Backbone interact. energy: -0.610
local terms energy: -170.380517
where:
bonds (distance) C4'-P energy: -31.141
bonds (distance) P-C4' energy: -29.388
flat angles C4'-P-C4' energy: -33.957
flat angles P-C4'-P energy: -26.791
tors. eta vs tors. theta energy: -49.103
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: 4, replica: 8
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -524.422670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.422670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.531084 (E_RNA)
where:
Base-Base interactions energy: -377.641
where: short stacking energy: -144.195
Base-Backbone interact. energy: 1.248
local terms energy: -148.137807
where:
bonds (distance) C4'-P energy: -27.422
bonds (distance) P-C4' energy: -24.292
flat angles C4'-P-C4' energy: -32.222
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -44.870
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -522.836663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.836663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.272576 (E_RNA)
where:
Base-Base interactions energy: -373.456
where: short stacking energy: -148.305
Base-Backbone interact. energy: -0.003
local terms energy: -149.813368
where:
bonds (distance) C4'-P energy: -32.233
bonds (distance) P-C4' energy: -25.081
flat angles C4'-P-C4' energy: -25.686
flat angles P-C4'-P energy: -17.923
tors. eta vs tors. theta energy: -48.890
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: 7
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -509.616758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.616758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.682120 (E_RNA)
where:
Base-Base interactions energy: -368.840
where: short stacking energy: -142.395
Base-Backbone interact. energy: 1.453
local terms energy: -142.295132
where:
bonds (distance) C4'-P energy: -27.525
bonds (distance) P-C4' energy: -16.682
flat angles C4'-P-C4' energy: -32.765
flat angles P-C4'-P energy: -20.419
tors. eta vs tors. theta energy: -44.904
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: 7, replica: 1
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -495.974003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.974003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.306671 (E_RNA)
where:
Base-Base interactions energy: -354.641
where: short stacking energy: -134.327
Base-Backbone interact. energy: -0.022
local terms energy: -141.643135
where:
bonds (distance) C4'-P energy: -21.237
bonds (distance) P-C4' energy: -31.499
flat angles C4'-P-C4' energy: -26.034
flat angles P-C4'-P energy: -18.945
tors. eta vs tors. theta energy: -43.928
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: 4
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -475.413598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.413598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.292200 (E_RNA)
where:
Base-Base interactions energy: -334.435
where: short stacking energy: -133.608
Base-Backbone interact. energy: -0.579
local terms energy: -141.982982
where:
bonds (distance) C4'-P energy: -31.285
bonds (distance) P-C4' energy: -23.504
flat angles C4'-P-C4' energy: -28.700
flat angles P-C4'-P energy: -16.853
tors. eta vs tors. theta energy: -41.640
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -477.263127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.263127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.514057 (E_RNA)
where:
Base-Base interactions energy: -348.158
where: short stacking energy: -136.603
Base-Backbone interact. energy: -0.531
local terms energy: -128.825490
where:
bonds (distance) C4'-P energy: -12.942
bonds (distance) P-C4' energy: -25.611
flat angles C4'-P-C4' energy: -27.185
flat angles P-C4'-P energy: -21.883
tors. eta vs tors. theta energy: -41.205
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: 10, replica: 5
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -461.417432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.417432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.241257 (E_RNA)
where:
Base-Base interactions energy: -321.189
where: short stacking energy: -123.977
Base-Backbone interact. energy: -0.012
local terms energy: -141.040006
where:
bonds (distance) C4'-P energy: -24.277
bonds (distance) P-C4' energy: -26.257
flat angles C4'-P-C4' energy: -25.109
flat angles P-C4'-P energy: -25.884
tors. eta vs tors. theta energy: -39.513
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -542.755823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.755823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.955252 (E_RNA)
where:
Base-Base interactions energy: -387.739
where: short stacking energy: -152.960
Base-Backbone interact. energy: -0.039
local terms energy: -156.177261
where:
bonds (distance) C4'-P energy: -18.018
bonds (distance) P-C4' energy: -28.334
flat angles C4'-P-C4' energy: -32.721
flat angles P-C4'-P energy: -26.329
tors. eta vs tors. theta energy: -50.775
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -540.280218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.280218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.822723 (E_RNA)
where:
Base-Base interactions energy: -383.169
where: short stacking energy: -153.935
Base-Backbone interact. energy: -0.055
local terms energy: -157.763318
where:
bonds (distance) C4'-P energy: -22.098
bonds (distance) P-C4' energy: -29.333
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -26.071
tors. eta vs tors. theta energy: -50.135
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -521.105696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.105696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.473355 (E_RNA)
where:
Base-Base interactions energy: -376.075
where: short stacking energy: -146.176
Base-Backbone interact. energy: -0.006
local terms energy: -145.449103
where:
bonds (distance) C4'-P energy: -24.123
bonds (distance) P-C4' energy: -21.710
flat angles C4'-P-C4' energy: -28.328
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -46.207
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -515.736759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.736759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.305607 (E_RNA)
where:
Base-Base interactions energy: -364.507
where: short stacking energy: -139.707
Base-Backbone interact. energy: -0.009
local terms energy: -151.789898
where:
bonds (distance) C4'-P energy: -25.692
bonds (distance) P-C4' energy: -23.226
flat angles C4'-P-C4' energy: -31.154
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -48.049
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -511.985697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.985697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.872542 (E_RNA)
where:
Base-Base interactions energy: -364.006
where: short stacking energy: -138.331
Base-Backbone interact. energy: -0.192
local terms energy: -148.674846
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -27.367
flat angles C4'-P-C4' energy: -28.684
flat angles P-C4'-P energy: -22.564
tors. eta vs tors. theta energy: -45.771
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: 6, replica: 6
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -514.072291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.072291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.473212 (E_RNA)
where:
Base-Base interactions energy: -371.371
where: short stacking energy: -146.181
Base-Backbone interact. energy: -0.002
local terms energy: -143.100425
where:
bonds (distance) C4'-P energy: -21.437
bonds (distance) P-C4' energy: -22.615
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -22.352
tors. eta vs tors. theta energy: -46.743
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -478.527263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.527263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.046894 (E_RNA)
where:
Base-Base interactions energy: -336.567
where: short stacking energy: -128.163
Base-Backbone interact. energy: -0.644
local terms energy: -141.835384
where:
bonds (distance) C4'-P energy: -29.509
bonds (distance) P-C4' energy: -19.600
flat angles C4'-P-C4' energy: -28.892
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -40.834
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -493.041192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.041192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.422259 (E_RNA)
where:
Base-Base interactions energy: -366.462
where: short stacking energy: -141.975
Base-Backbone interact. energy: -0.638
local terms energy: -126.322121
where:
bonds (distance) C4'-P energy: -17.644
bonds (distance) P-C4' energy: -16.852
flat angles C4'-P-C4' energy: -26.696
flat angles P-C4'-P energy: -21.686
tors. eta vs tors. theta energy: -43.444
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: 9, replica: 5
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -482.246705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.246705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.755365 (E_RNA)
where:
Base-Base interactions energy: -345.728
where: short stacking energy: -128.192
Base-Backbone interact. energy: -0.128
local terms energy: -136.899503
where:
bonds (distance) C4'-P energy: -26.026
bonds (distance) P-C4' energy: -27.644
flat angles C4'-P-C4' energy: -26.200
flat angles P-C4'-P energy: -16.724
tors. eta vs tors. theta energy: -40.306
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: 2
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -458.385605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.385605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.967099 (E_RNA)
where:
Base-Base interactions energy: -336.037
where: short stacking energy: -129.576
Base-Backbone interact. energy: -0.187
local terms energy: -124.743608
where:
bonds (distance) C4'-P energy: -17.367
bonds (distance) P-C4' energy: -15.085
flat angles C4'-P-C4' energy: -29.511
flat angles P-C4'-P energy: -22.812
tors. eta vs tors. theta energy: -39.969
Dist. restrs. and SS energy: 2.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -549.413833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.413833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.860638 (E_RNA)
where:
Base-Base interactions energy: -380.956
where: short stacking energy: -155.553
Base-Backbone interact. energy: -0.003
local terms energy: -168.901684
where:
bonds (distance) C4'-P energy: -31.307
bonds (distance) P-C4' energy: -25.811
flat angles C4'-P-C4' energy: -35.063
flat angles P-C4'-P energy: -27.288
tors. eta vs tors. theta energy: -49.433
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: 2, replica: 10
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -543.771899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.771899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.207424 (E_RNA)
where:
Base-Base interactions energy: -385.059
where: short stacking energy: -150.423
Base-Backbone interact. energy: -0.002
local terms energy: -159.146064
where:
bonds (distance) C4'-P energy: -25.050
bonds (distance) P-C4' energy: -29.386
flat angles C4'-P-C4' energy: -32.705
flat angles P-C4'-P energy: -20.579
tors. eta vs tors. theta energy: -51.426
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: 3, replica: 8
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -525.961805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.961805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.997169 (E_RNA)
where:
Base-Base interactions energy: -371.763
where: short stacking energy: -139.559
Base-Backbone interact. energy: -0.633
local terms energy: -154.027750
where:
bonds (distance) C4'-P energy: -28.227
bonds (distance) P-C4' energy: -25.185
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -26.121
tors. eta vs tors. theta energy: -44.864
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -523.417710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.417710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.690475 (E_RNA)
where:
Base-Base interactions energy: -363.257
where: short stacking energy: -143.206
Base-Backbone interact. energy: -0.006
local terms energy: -160.427505
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -27.633
flat angles C4'-P-C4' energy: -31.670
flat angles P-C4'-P energy: -26.391
tors. eta vs tors. theta energy: -47.551
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -518.629085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.629085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.108772 (E_RNA)
where:
Base-Base interactions energy: -360.287
where: short stacking energy: -141.790
Base-Backbone interact. energy: -0.134
local terms energy: -158.687535
where:
bonds (distance) C4'-P energy: -26.411
bonds (distance) P-C4' energy: -25.702
flat angles C4'-P-C4' energy: -32.522
flat angles P-C4'-P energy: -27.949
tors. eta vs tors. theta energy: -46.104
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -513.705681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.705681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.253424 (E_RNA)
where:
Base-Base interactions energy: -369.673
where: short stacking energy: -141.023
Base-Backbone interact. energy: -0.029
local terms energy: -144.551501
where:
bonds (distance) C4'-P energy: -12.701
bonds (distance) P-C4' energy: -27.806
flat angles C4'-P-C4' energy: -34.634
flat angles P-C4'-P energy: -20.971
tors. eta vs tors. theta energy: -48.439
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -493.506494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.506494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.432155 (E_RNA)
where:
Base-Base interactions energy: -357.753
where: short stacking energy: -140.903
Base-Backbone interact. energy: -0.001
local terms energy: -136.677804
where:
bonds (distance) C4'-P energy: -20.700
bonds (distance) P-C4' energy: -22.819
flat angles C4'-P-C4' energy: -26.608
flat angles P-C4'-P energy: -19.951
tors. eta vs tors. theta energy: -46.600
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -481.934508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.934508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.641760 (E_RNA)
where:
Base-Base interactions energy: -351.960
where: short stacking energy: -129.902
Base-Backbone interact. energy: 0.312
local terms energy: -130.993636
where:
bonds (distance) C4'-P energy: -24.288
bonds (distance) P-C4' energy: -19.163
flat angles C4'-P-C4' energy: -26.843
flat angles P-C4'-P energy: -13.823
tors. eta vs tors. theta energy: -46.877
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -496.735000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.735000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.340886 (E_RNA)
where:
Base-Base interactions energy: -374.538
where: short stacking energy: -141.137
Base-Backbone interact. energy: -0.056
local terms energy: -122.746725
where:
bonds (distance) C4'-P energy: -14.683
bonds (distance) P-C4' energy: -14.796
flat angles C4'-P-C4' energy: -26.811
flat angles P-C4'-P energy: -22.072
tors. eta vs tors. theta energy: -44.385
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -473.845579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.845579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.345752 (E_RNA)
where:
Base-Base interactions energy: -341.672
where: short stacking energy: -122.082
Base-Backbone interact. energy: -1.345
local terms energy: -131.328859
where:
bonds (distance) C4'-P energy: -22.106
bonds (distance) P-C4' energy: -22.436
flat angles C4'-P-C4' energy: -26.189
flat angles P-C4'-P energy: -18.622
tors. eta vs tors. theta energy: -41.976
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -541.355035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.355035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.478392 (E_RNA)
where:
Base-Base interactions energy: -382.417
where: short stacking energy: -148.651
Base-Backbone interact. energy: -0.002
local terms energy: -160.117236
where:
bonds (distance) C4'-P energy: -28.825
bonds (distance) P-C4' energy: -26.562
flat angles C4'-P-C4' energy: -34.517
flat angles P-C4'-P energy: -23.370
tors. eta vs tors. theta energy: -46.843
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -533.725406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.725406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.268387 (E_RNA)
where:
Base-Base interactions energy: -380.353
where: short stacking energy: -143.633
Base-Backbone interact. energy: -0.001
local terms energy: -153.914129
where:
bonds (distance) C4'-P energy: -29.095
bonds (distance) P-C4' energy: -27.638
flat angles C4'-P-C4' energy: -28.659
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -45.708
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: 3, replica: 7
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -537.073717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.073717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.468412 (E_RNA)
where:
Base-Base interactions energy: -378.945
where: short stacking energy: -152.990
Base-Backbone interact. energy: -0.746
local terms energy: -157.777470
where:
bonds (distance) C4'-P energy: -23.737
bonds (distance) P-C4' energy: -26.916
flat angles C4'-P-C4' energy: -34.469
flat angles P-C4'-P energy: -25.358
tors. eta vs tors. theta energy: -47.297
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -526.621610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.621610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.726140 (E_RNA)
where:
Base-Base interactions energy: -362.715
where: short stacking energy: -134.656
Base-Backbone interact. energy: -0.019
local terms energy: -164.992874
where:
bonds (distance) C4'-P energy: -26.521
bonds (distance) P-C4' energy: -34.542
flat angles C4'-P-C4' energy: -32.824
flat angles P-C4'-P energy: -24.306
tors. eta vs tors. theta energy: -46.799
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: 5, replica: 6
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -513.200664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.200664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.937639 (E_RNA)
where:
Base-Base interactions energy: -370.725
where: short stacking energy: -143.904
Base-Backbone interact. energy: -0.074
local terms energy: -143.138624
where:
bonds (distance) C4'-P energy: -20.314
bonds (distance) P-C4' energy: -20.172
flat angles C4'-P-C4' energy: -36.305
flat angles P-C4'-P energy: -22.951
tors. eta vs tors. theta energy: -43.397
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -510.742378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.742378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.586232 (E_RNA)
where:
Base-Base interactions energy: -370.362
where: short stacking energy: -136.740
Base-Backbone interact. energy: -0.004
local terms energy: -141.219854
where:
bonds (distance) C4'-P energy: -21.234
bonds (distance) P-C4' energy: -24.857
flat angles C4'-P-C4' energy: -27.325
flat angles P-C4'-P energy: -22.168
tors. eta vs tors. theta energy: -45.635
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -491.831729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.831729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.095049 (E_RNA)
where:
Base-Base interactions energy: -354.313
where: short stacking energy: -140.033
Base-Backbone interact. energy: -0.001
local terms energy: -137.780910
where:
bonds (distance) C4'-P energy: -21.515
bonds (distance) P-C4' energy: -16.962
flat angles C4'-P-C4' energy: -30.375
flat angles P-C4'-P energy: -23.817
tors. eta vs tors. theta energy: -45.111
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -490.476759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.476759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.072216 (E_RNA)
where:
Base-Base interactions energy: -356.705
where: short stacking energy: -136.669
Base-Backbone interact. energy: -0.008
local terms energy: -134.358924
where:
bonds (distance) C4'-P energy: -20.923
bonds (distance) P-C4' energy: -29.216
flat angles C4'-P-C4' energy: -24.556
flat angles P-C4'-P energy: -16.694
tors. eta vs tors. theta energy: -42.969
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -485.690214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.690214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.807497 (E_RNA)
where:
Base-Base interactions energy: -356.406
where: short stacking energy: -136.639
Base-Backbone interact. energy: 2.407
local terms energy: -132.809207
where:
bonds (distance) C4'-P energy: -22.775
bonds (distance) P-C4' energy: -17.325
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -15.523
tors. eta vs tors. theta energy: -46.784
Dist. restrs. and SS energy: 1.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -470.019034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.019034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.327496 (E_RNA)
where:
Base-Base interactions energy: -344.667
where: short stacking energy: -131.827
Base-Backbone interact. energy: 0.073
local terms energy: -125.732944
where:
bonds (distance) C4'-P energy: -14.440
bonds (distance) P-C4' energy: -27.490
flat angles C4'-P-C4' energy: -21.854
flat angles P-C4'-P energy: -19.697
tors. eta vs tors. theta energy: -42.252
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -542.436988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.436988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.778979 (E_RNA)
where:
Base-Base interactions energy: -377.917
where: short stacking energy: -147.121
Base-Backbone interact. energy: -0.233
local terms energy: -164.629387
where:
bonds (distance) C4'-P energy: -30.443
bonds (distance) P-C4' energy: -31.999
flat angles C4'-P-C4' energy: -32.324
flat angles P-C4'-P energy: -23.741
tors. eta vs tors. theta energy: -46.122
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -544.520638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.520638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.294288 (E_RNA)
where:
Base-Base interactions energy: -382.959
where: short stacking energy: -152.939
Base-Backbone interact. energy: -0.002
local terms energy: -162.334098
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -30.789
flat angles C4'-P-C4' energy: -31.764
flat angles P-C4'-P energy: -25.741
tors. eta vs tors. theta energy: -49.088
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: 3, replica: 3
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -525.308449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.308449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.573240 (E_RNA)
where:
Base-Base interactions energy: -373.059
where: short stacking energy: -142.611
Base-Backbone interact. energy: -0.004
local terms energy: -152.510244
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -30.825
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -47.295
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: 8
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -520.186586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.186586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.685833 (E_RNA)
where:
Base-Base interactions energy: -359.077
where: short stacking energy: -138.364
Base-Backbone interact. energy: -0.002
local terms energy: -161.606740
where:
bonds (distance) C4'-P energy: -29.339
bonds (distance) P-C4' energy: -31.645
flat angles C4'-P-C4' energy: -29.162
flat angles P-C4'-P energy: -23.125
tors. eta vs tors. theta energy: -48.335
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: 6
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -513.732431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.732431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.974659 (E_RNA)
where:
Base-Base interactions energy: -373.487
where: short stacking energy: -147.394
Base-Backbone interact. energy: -0.188
local terms energy: -140.299279
where:
bonds (distance) C4'-P energy: -23.419
bonds (distance) P-C4' energy: -22.060
flat angles C4'-P-C4' energy: -29.294
flat angles P-C4'-P energy: -18.651
tors. eta vs tors. theta energy: -46.875
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: 6, replica: 1
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -502.162492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.162492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.842211 (E_RNA)
where:
Base-Base interactions energy: -365.493
where: short stacking energy: -132.808
Base-Backbone interact. energy: -0.001
local terms energy: -137.348412
where:
bonds (distance) C4'-P energy: -29.258
bonds (distance) P-C4' energy: -22.570
flat angles C4'-P-C4' energy: -29.528
flat angles P-C4'-P energy: -9.871
tors. eta vs tors. theta energy: -46.121
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: 7, replica: 9
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -491.874198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.874198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.161524 (E_RNA)
where:
Base-Base interactions energy: -346.978
where: short stacking energy: -132.934
Base-Backbone interact. energy: -0.001
local terms energy: -145.182780
where:
bonds (distance) C4'-P energy: -24.361
bonds (distance) P-C4' energy: -29.558
flat angles C4'-P-C4' energy: -29.497
flat angles P-C4'-P energy: -20.093
tors. eta vs tors. theta energy: -41.675
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -489.445826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.445826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.562565 (E_RNA)
where:
Base-Base interactions energy: -349.552
where: short stacking energy: -135.493
Base-Backbone interact. energy: -0.092
local terms energy: -139.919308
where:
bonds (distance) C4'-P energy: -29.837
bonds (distance) P-C4' energy: -25.181
flat angles C4'-P-C4' energy: -24.112
flat angles P-C4'-P energy: -15.815
tors. eta vs tors. theta energy: -44.974
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: 9, replica: 4
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -492.072274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.072274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.529375 (E_RNA)
where:
Base-Base interactions energy: -360.797
where: short stacking energy: -139.716
Base-Backbone interact. energy: -0.280
local terms energy: -133.691685
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -21.776
flat angles C4'-P-C4' energy: -30.948
flat angles P-C4'-P energy: -21.239
tors. eta vs tors. theta energy: -44.665
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.239 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -494.418636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.418636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.622709 (E_RNA)
where:
Base-Base interactions energy: -356.446
where: short stacking energy: -136.692
Base-Backbone interact. energy: -0.008
local terms energy: -138.168825
where:
bonds (distance) C4'-P energy: -20.790
bonds (distance) P-C4' energy: -21.589
flat angles C4'-P-C4' energy: -29.519
flat angles P-C4'-P energy: -19.687
tors. eta vs tors. theta energy: -46.583
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: 1, replica: 7
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -546.400471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.400471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.488518 (E_RNA)
where:
Base-Base interactions energy: -390.863
where: short stacking energy: -149.687
Base-Backbone interact. energy: -0.305
local terms energy: -155.320430
where:
bonds (distance) C4'-P energy: -26.225
bonds (distance) P-C4' energy: -25.384
flat angles C4'-P-C4' energy: -32.638
flat angles P-C4'-P energy: -23.660
tors. eta vs tors. theta energy: -47.413
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -541.301365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.301365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.542269 (E_RNA)
where:
Base-Base interactions energy: -376.248
where: short stacking energy: -149.395
Base-Backbone interact. energy: -0.001
local terms energy: -165.293191
where:
bonds (distance) C4'-P energy: -26.251
bonds (distance) P-C4' energy: -32.084
flat angles C4'-P-C4' energy: -29.352
flat angles P-C4'-P energy: -26.579
tors. eta vs tors. theta energy: -51.027
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: 3
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -526.321376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.321376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.516568 (E_RNA)
where:
Base-Base interactions energy: -377.710
where: short stacking energy: -146.723
Base-Backbone interact. energy: -0.001
local terms energy: -148.805920
where:
bonds (distance) C4'-P energy: -21.784
bonds (distance) P-C4' energy: -28.570
flat angles C4'-P-C4' energy: -28.689
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -48.432
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: 8
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -527.357490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.357490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.684334 (E_RNA)
where:
Base-Base interactions energy: -371.606
where: short stacking energy: -145.194
Base-Backbone interact. energy: -0.001
local terms energy: -157.575931
where:
bonds (distance) C4'-P energy: -27.700
bonds (distance) P-C4' energy: -31.378
flat angles C4'-P-C4' energy: -27.789
flat angles P-C4'-P energy: -23.562
tors. eta vs tors. theta energy: -47.148
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -521.168468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.168468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.523672 (E_RNA)
where:
Base-Base interactions energy: -373.941
where: short stacking energy: -149.344
Base-Backbone interact. energy: -0.000
local terms energy: -147.582472
where:
bonds (distance) C4'-P energy: -17.176
bonds (distance) P-C4' energy: -23.601
flat angles C4'-P-C4' energy: -32.276
flat angles P-C4'-P energy: -25.378
tors. eta vs tors. theta energy: -49.152
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: 6
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -498.176017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.176017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.445170 (E_RNA)
where:
Base-Base interactions energy: -359.904
where: short stacking energy: -133.237
Base-Backbone interact. energy: -0.002
local terms energy: -138.538457
where:
bonds (distance) C4'-P energy: -22.598
bonds (distance) P-C4' energy: -21.778
flat angles C4'-P-C4' energy: -32.532
flat angles P-C4'-P energy: -19.360
tors. eta vs tors. theta energy: -42.270
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -475.792873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.792873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.763362 (E_RNA)
where:
Base-Base interactions energy: -338.315
where: short stacking energy: -125.155
Base-Backbone interact. energy: -0.170
local terms energy: -138.278458
where:
bonds (distance) C4'-P energy: -27.312
bonds (distance) P-C4' energy: -30.964
flat angles C4'-P-C4' energy: -22.729
flat angles P-C4'-P energy: -18.613
tors. eta vs tors. theta energy: -38.661
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: 9
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -495.260235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.260235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.611344 (E_RNA)
where:
Base-Base interactions energy: -354.108
where: short stacking energy: -139.522
Base-Backbone interact. energy: -0.281
local terms energy: -141.222586
where:
bonds (distance) C4'-P energy: -23.593
bonds (distance) P-C4' energy: -21.333
flat angles C4'-P-C4' energy: -28.670
flat angles P-C4'-P energy: -18.021
tors. eta vs tors. theta energy: -49.606
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -484.854761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.854761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.839386 (E_RNA)
where:
Base-Base interactions energy: -346.925
where: short stacking energy: -132.735
Base-Backbone interact. energy: -0.004
local terms energy: -139.097649
where:
bonds (distance) C4'-P energy: -28.345
bonds (distance) P-C4' energy: -27.700
flat angles C4'-P-C4' energy: -20.048
flat angles P-C4'-P energy: -19.496
tors. eta vs tors. theta energy: -43.508
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -471.092642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.092642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.435259 (E_RNA)
where:
Base-Base interactions energy: -353.397
where: short stacking energy: -131.974
Base-Backbone interact. energy: -0.002
local terms energy: -118.787345
where:
bonds (distance) C4'-P energy: -17.482
bonds (distance) P-C4' energy: -16.696
flat angles C4'-P-C4' energy: -27.748
flat angles P-C4'-P energy: -14.362
tors. eta vs tors. theta energy: -42.500
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -557.965310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.965310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.239268 (E_RNA)
where:
Base-Base interactions energy: -390.503
where: short stacking energy: -154.977
Base-Backbone interact. energy: -0.001
local terms energy: -167.734579
where:
bonds (distance) C4'-P energy: -27.393
bonds (distance) P-C4' energy: -29.352
flat angles C4'-P-C4' energy: -33.478
flat angles P-C4'-P energy: -28.089
tors. eta vs tors. theta energy: -49.422
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -537.730610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.730610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.151847 (E_RNA)
where:
Base-Base interactions energy: -382.764
where: short stacking energy: -143.892
Base-Backbone interact. energy: -0.042
local terms energy: -155.345943
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -29.286
flat angles C4'-P-C4' energy: -32.353
flat angles P-C4'-P energy: -23.238
tors. eta vs tors. theta energy: -47.249
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: 3, replica: 10
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -537.182593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.182593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.392055 (E_RNA)
where:
Base-Base interactions energy: -374.617
where: short stacking energy: -146.772
Base-Backbone interact. energy: -0.038
local terms energy: -162.736794
where:
bonds (distance) C4'-P energy: -26.143
bonds (distance) P-C4' energy: -30.506
flat angles C4'-P-C4' energy: -33.331
flat angles P-C4'-P energy: -23.755
tors. eta vs tors. theta energy: -49.002
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: 8
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -535.495044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.495044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.790129 (E_RNA)
where:
Base-Base interactions energy: -377.130
where: short stacking energy: -152.685
Base-Backbone interact. energy: -0.001
local terms energy: -158.658857
where:
bonds (distance) C4'-P energy: -25.523
bonds (distance) P-C4' energy: -24.497
flat angles C4'-P-C4' energy: -33.541
flat angles P-C4'-P energy: -25.557
tors. eta vs tors. theta energy: -49.542
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -514.001532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.001532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.199537 (E_RNA)
where:
Base-Base interactions energy: -366.571
where: short stacking energy: -150.009
Base-Backbone interact. energy: -0.026
local terms energy: -149.602710
where:
bonds (distance) C4'-P energy: -21.222
bonds (distance) P-C4' energy: -24.284
flat angles C4'-P-C4' energy: -33.840
flat angles P-C4'-P energy: -24.453
tors. eta vs tors. theta energy: -45.803
Dist. restrs. and SS energy: 2.198 (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: 173
Temperature: 1.150000
Total energy: -507.113984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.113984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.412688 (E_RNA)
where:
Base-Base interactions energy: -361.118
where: short stacking energy: -137.038
Base-Backbone interact. energy: -0.205
local terms energy: -146.089056
where:
bonds (distance) C4'-P energy: -23.264
bonds (distance) P-C4' energy: -26.196
flat angles C4'-P-C4' energy: -30.027
flat angles P-C4'-P energy: -20.987
tors. eta vs tors. theta energy: -45.616
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: 5
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -485.073703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.073703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.394679 (E_RNA)
where:
Base-Base interactions energy: -358.615
where: short stacking energy: -138.961
Base-Backbone interact. energy: -0.403
local terms energy: -126.377225
where:
bonds (distance) C4'-P energy: -20.000
bonds (distance) P-C4' energy: -13.090
flat angles C4'-P-C4' energy: -27.287
flat angles P-C4'-P energy: -20.269
tors. eta vs tors. theta energy: -45.732
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: 9
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -510.569344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.569344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.174461 (E_RNA)
where:
Base-Base interactions energy: -362.053
where: short stacking energy: -137.877
Base-Backbone interact. energy: -1.361
local terms energy: -147.759898
where:
bonds (distance) C4'-P energy: -25.847
bonds (distance) P-C4' energy: -31.203
flat angles C4'-P-C4' energy: -23.948
flat angles P-C4'-P energy: -21.203
tors. eta vs tors. theta energy: -45.559
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: 4
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -483.230890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.230890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.675584 (E_RNA)
where:
Base-Base interactions energy: -345.731
where: short stacking energy: -132.271
Base-Backbone interact. energy: -0.106
local terms energy: -140.012647
where:
bonds (distance) C4'-P energy: -19.848
bonds (distance) P-C4' energy: -21.862
flat angles C4'-P-C4' energy: -31.803
flat angles P-C4'-P energy: -19.822
tors. eta vs tors. theta energy: -46.678
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.174 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -480.334209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.334209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.934730 (E_RNA)
where:
Base-Base interactions energy: -348.699
where: short stacking energy: -138.816
Base-Backbone interact. energy: -0.038
local terms energy: -133.525181
where:
bonds (distance) C4'-P energy: -18.947
bonds (distance) P-C4' energy: -25.793
flat angles C4'-P-C4' energy: -26.921
flat angles P-C4'-P energy: -18.710
tors. eta vs tors. theta energy: -43.155
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -553.142877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.142877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.630275 (E_RNA)
where:
Base-Base interactions energy: -391.897
where: short stacking energy: -155.249
Base-Backbone interact. energy: -0.001
local terms energy: -161.732653
where:
bonds (distance) C4'-P energy: -26.565
bonds (distance) P-C4' energy: -23.812
flat angles C4'-P-C4' energy: -32.763
flat angles P-C4'-P energy: -28.621
tors. eta vs tors. theta energy: -49.972
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: 2, replica: 7
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -542.770132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.770132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.053631 (E_RNA)
where:
Base-Base interactions energy: -386.569
where: short stacking energy: -150.845
Base-Backbone interact. energy: -0.016
local terms energy: -156.468541
where:
bonds (distance) C4'-P energy: -26.644
bonds (distance) P-C4' energy: -27.428
flat angles C4'-P-C4' energy: -33.232
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -47.935
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -533.080284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.080284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.258895 (E_RNA)
where:
Base-Base interactions energy: -372.132
where: short stacking energy: -150.122
Base-Backbone interact. energy: -0.000
local terms energy: -161.126039
where:
bonds (distance) C4'-P energy: -30.500
bonds (distance) P-C4' energy: -29.092
flat angles C4'-P-C4' energy: -29.729
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -49.607
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: 10
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -517.490280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.490280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.037646 (E_RNA)
where:
Base-Base interactions energy: -368.034
where: short stacking energy: -145.616
Base-Backbone interact. energy: 0.374
local terms energy: -150.377924
where:
bonds (distance) C4'-P energy: -25.515
bonds (distance) P-C4' energy: -22.381
flat angles C4'-P-C4' energy: -31.714
flat angles P-C4'-P energy: -22.630
tors. eta vs tors. theta energy: -48.138
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -514.438609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.438609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.723482 (E_RNA)
where:
Base-Base interactions energy: -366.927
where: short stacking energy: -143.232
Base-Backbone interact. energy: -0.108
local terms energy: -147.688056
where:
bonds (distance) C4'-P energy: -27.125
bonds (distance) P-C4' energy: -24.556
flat angles C4'-P-C4' energy: -28.546
flat angles P-C4'-P energy: -23.802
tors. eta vs tors. theta energy: -43.659
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -514.483295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.483295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.304712 (E_RNA)
where:
Base-Base interactions energy: -359.317
where: short stacking energy: -136.238
Base-Backbone interact. energy: -0.588
local terms energy: -155.399739
where:
bonds (distance) C4'-P energy: -22.427
bonds (distance) P-C4' energy: -30.249
flat angles C4'-P-C4' energy: -31.901
flat angles P-C4'-P energy: -20.187
tors. eta vs tors. theta energy: -50.635
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: 7, replica: 9
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -503.606603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.606603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.905769 (E_RNA)
where:
Base-Base interactions energy: -365.012
where: short stacking energy: -141.998
Base-Backbone interact. energy: -0.212
local terms energy: -138.681694
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -23.579
flat angles C4'-P-C4' energy: -23.735
flat angles P-C4'-P energy: -19.262
tors. eta vs tors. theta energy: -45.682
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: 174
Temperature: 1.250000
Total energy: -477.963703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.963703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.444690 (E_RNA)
where:
Base-Base interactions energy: -342.140
where: short stacking energy: -134.319
Base-Backbone interact. energy: -0.016
local terms energy: -136.288945
where:
bonds (distance) C4'-P energy: -23.631
bonds (distance) P-C4' energy: -23.818
flat angles C4'-P-C4' energy: -25.778
flat angles P-C4'-P energy: -17.511
tors. eta vs tors. theta energy: -45.552
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: 4
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -478.400730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.400730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.157640 (E_RNA)
where:
Base-Base interactions energy: -346.436
where: short stacking energy: -130.988
Base-Backbone interact. energy: -0.244
local terms energy: -132.595118
where:
bonds (distance) C4'-P energy: -24.206
bonds (distance) P-C4' energy: -25.308
flat angles C4'-P-C4' energy: -21.054
flat angles P-C4'-P energy: -17.760
tors. eta vs tors. theta energy: -44.267
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -470.568993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.568993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.162289 (E_RNA)
where:
Base-Base interactions energy: -339.186
where: short stacking energy: -127.144
Base-Backbone interact. energy: -0.632
local terms energy: -131.344366
where:
bonds (distance) C4'-P energy: -18.988
bonds (distance) P-C4' energy: -22.355
flat angles C4'-P-C4' energy: -27.960
flat angles P-C4'-P energy: -20.838
tors. eta vs tors. theta energy: -41.204
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -554.596160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.596160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.764449 (E_RNA)
where:
Base-Base interactions energy: -392.508
where: short stacking energy: -158.454
Base-Backbone interact. energy: -0.260
local terms energy: -161.995993
where:
bonds (distance) C4'-P energy: -26.360
bonds (distance) P-C4' energy: -32.296
flat angles C4'-P-C4' energy: -31.949
flat angles P-C4'-P energy: -21.043
tors. eta vs tors. theta energy: -50.348
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -534.361554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.361554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.765128 (E_RNA)
where:
Base-Base interactions energy: -379.937
where: short stacking energy: -146.802
Base-Backbone interact. energy: -0.212
local terms energy: -155.616562
where:
bonds (distance) C4'-P energy: -26.288
bonds (distance) P-C4' energy: -29.661
flat angles C4'-P-C4' energy: -32.264
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -45.941
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -525.830087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.830087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.444842 (E_RNA)
where:
Base-Base interactions energy: -362.146
where: short stacking energy: -130.144
Base-Backbone interact. energy: -0.144
local terms energy: -164.155008
where:
bonds (distance) C4'-P energy: -30.672
bonds (distance) P-C4' energy: -32.483
flat angles C4'-P-C4' energy: -29.064
flat angles P-C4'-P energy: -22.802
tors. eta vs tors. theta energy: -49.133
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: 4, replica: 6
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -531.538744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.538744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.647198 (E_RNA)
where:
Base-Base interactions energy: -380.391
where: short stacking energy: -148.556
Base-Backbone interact. energy: -0.247
local terms energy: -151.008668
where:
bonds (distance) C4'-P energy: -25.154
bonds (distance) P-C4' energy: -23.831
flat angles C4'-P-C4' energy: -30.835
flat angles P-C4'-P energy: -23.277
tors. eta vs tors. theta energy: -47.912
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -523.598677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.598677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.048852 (E_RNA)
where:
Base-Base interactions energy: -370.421
where: short stacking energy: -147.192
Base-Backbone interact. energy: -0.012
local terms energy: -153.615888
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -27.743
flat angles C4'-P-C4' energy: -27.988
flat angles P-C4'-P energy: -21.820
tors. eta vs tors. theta energy: -46.878
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -504.303780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.303780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.682742 (E_RNA)
where:
Base-Base interactions energy: -354.827
where: short stacking energy: -131.512
Base-Backbone interact. energy: 1.133
local terms energy: -150.989355
where:
bonds (distance) C4'-P energy: -28.206
bonds (distance) P-C4' energy: -26.074
flat angles C4'-P-C4' energy: -31.683
flat angles P-C4'-P energy: -21.138
tors. eta vs tors. theta energy: -43.888
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: 9
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -507.178178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.178178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.500003 (E_RNA)
where:
Base-Base interactions energy: -366.203
where: short stacking energy: -139.629
Base-Backbone interact. energy: -0.043
local terms energy: -141.253929
where:
bonds (distance) C4'-P energy: -29.156
bonds (distance) P-C4' energy: -23.862
flat angles C4'-P-C4' energy: -28.156
flat angles P-C4'-P energy: -16.953
tors. eta vs tors. theta energy: -43.126
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -475.767248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.767248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.054973 (E_RNA)
where:
Base-Base interactions energy: -351.542
where: short stacking energy: -136.628
Base-Backbone interact. energy: -0.621
local terms energy: -123.891913
where:
bonds (distance) C4'-P energy: -9.423
bonds (distance) P-C4' energy: -23.035
flat angles C4'-P-C4' energy: -26.732
flat angles P-C4'-P energy: -21.779
tors. eta vs tors. theta energy: -42.924
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: 5
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -468.462150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.462150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.925315 (E_RNA)
where:
Base-Base interactions energy: -341.582
where: short stacking energy: -125.400
Base-Backbone interact. energy: -0.148
local terms energy: -127.195982
where:
bonds (distance) C4'-P energy: -21.925
bonds (distance) P-C4' energy: -24.588
flat angles C4'-P-C4' energy: -21.344
flat angles P-C4'-P energy: -16.420
tors. eta vs tors. theta energy: -42.918
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: 10, replica: 2
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -475.373600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.373600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.546853 (E_RNA)
where:
Base-Base interactions energy: -343.559
where: short stacking energy: -130.472
Base-Backbone interact. energy: -0.276
local terms energy: -132.711499
where:
bonds (distance) C4'-P energy: -19.686
bonds (distance) P-C4' energy: -22.775
flat angles C4'-P-C4' energy: -24.759
flat angles P-C4'-P energy: -19.122
tors. eta vs tors. theta energy: -46.369
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -549.664544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.664544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.920467 (E_RNA)
where:
Base-Base interactions energy: -388.139
where: short stacking energy: -146.730
Base-Backbone interact. energy: -0.001
local terms energy: -161.780166
where:
bonds (distance) C4'-P energy: -25.952
bonds (distance) P-C4' energy: -26.913
flat angles C4'-P-C4' energy: -32.604
flat angles P-C4'-P energy: -26.542
tors. eta vs tors. theta energy: -49.769
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -540.674961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.674961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.112006 (E_RNA)
where:
Base-Base interactions energy: -378.234
where: short stacking energy: -143.359
Base-Backbone interact. energy: -0.305
local terms energy: -162.573324
where:
bonds (distance) C4'-P energy: -23.777
bonds (distance) P-C4' energy: -32.728
flat angles C4'-P-C4' energy: -30.150
flat angles P-C4'-P energy: -25.556
tors. eta vs tors. theta energy: -50.363
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -537.892412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.892412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.363273 (E_RNA)
where:
Base-Base interactions energy: -380.697
where: short stacking energy: -144.521
Base-Backbone interact. energy: -0.009
local terms energy: -157.724399
where:
bonds (distance) C4'-P energy: -23.693
bonds (distance) P-C4' energy: -27.159
flat angles C4'-P-C4' energy: -31.167
flat angles P-C4'-P energy: -26.635
tors. eta vs tors. theta energy: -49.069
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -520.646035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.646035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.856083 (E_RNA)
where:
Base-Base interactions energy: -362.002
where: short stacking energy: -142.615
Base-Backbone interact. energy: -0.017
local terms energy: -158.837126
where:
bonds (distance) C4'-P energy: -27.220
bonds (distance) P-C4' energy: -32.246
flat angles C4'-P-C4' energy: -29.689
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -45.036
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: 1
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -513.862758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.862758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.589521 (E_RNA)
where:
Base-Base interactions energy: -370.850
where: short stacking energy: -148.279
Base-Backbone interact. energy: -0.043
local terms energy: -143.696402
where:
bonds (distance) C4'-P energy: -28.888
bonds (distance) P-C4' energy: -20.411
flat angles C4'-P-C4' energy: -30.279
flat angles P-C4'-P energy: -19.319
tors. eta vs tors. theta energy: -44.800
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -514.084822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.084822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.879751 (E_RNA)
where:
Base-Base interactions energy: -363.994
where: short stacking energy: -139.970
Base-Backbone interact. energy: -0.007
local terms energy: -150.878807
where:
bonds (distance) C4'-P energy: -22.737
bonds (distance) P-C4' energy: -26.459
flat angles C4'-P-C4' energy: -28.856
flat angles P-C4'-P energy: -25.319
tors. eta vs tors. theta energy: -47.507
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: 7, replica: 9
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -499.109881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.109881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.498236 (E_RNA)
where:
Base-Base interactions energy: -354.727
where: short stacking energy: -137.183
Base-Backbone interact. energy: -0.138
local terms energy: -144.633622
where:
bonds (distance) C4'-P energy: -26.689
bonds (distance) P-C4' energy: -26.619
flat angles C4'-P-C4' energy: -25.860
flat angles P-C4'-P energy: -19.966
tors. eta vs tors. theta energy: -45.500
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -487.913921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.913921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.153133 (E_RNA)
where:
Base-Base interactions energy: -340.656
where: short stacking energy: -126.228
Base-Backbone interact. energy: -0.808
local terms energy: -146.688870
where:
bonds (distance) C4'-P energy: -22.657
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -28.144
flat angles P-C4'-P energy: -24.040
tors. eta vs tors. theta energy: -42.904
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -456.153738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.153738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.337367 (E_RNA)
where:
Base-Base interactions energy: -336.240
where: short stacking energy: -125.513
Base-Backbone interact. energy: -0.159
local terms energy: -120.938557
where:
bonds (distance) C4'-P energy: -16.605
bonds (distance) P-C4' energy: -21.852
flat angles C4'-P-C4' energy: -20.652
flat angles P-C4'-P energy: -20.434
tors. eta vs tors. theta energy: -41.396
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -467.192419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.192419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.998864 (E_RNA)
where:
Base-Base interactions energy: -332.641
where: short stacking energy: -117.667
Base-Backbone interact. energy: -0.114
local terms energy: -135.243203
where:
bonds (distance) C4'-P energy: -29.518
bonds (distance) P-C4' energy: -21.493
flat angles C4'-P-C4' energy: -24.855
flat angles P-C4'-P energy: -18.021
tors. eta vs tors. theta energy: -41.356
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -556.116978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.116978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.563409 (E_RNA)
where:
Base-Base interactions energy: -389.479
where: short stacking energy: -150.590
Base-Backbone interact. energy: -0.004
local terms energy: -167.080334
where:
bonds (distance) C4'-P energy: -29.691
bonds (distance) P-C4' energy: -29.347
flat angles C4'-P-C4' energy: -33.094
flat angles P-C4'-P energy: -23.860
tors. eta vs tors. theta energy: -51.088
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -547.321180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.321180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.740066 (E_RNA)
where:
Base-Base interactions energy: -387.858
where: short stacking energy: -146.923
Base-Backbone interact. energy: -0.002
local terms energy: -159.880171
where:
bonds (distance) C4'-P energy: -19.596
bonds (distance) P-C4' energy: -32.252
flat angles C4'-P-C4' energy: -32.155
flat angles P-C4'-P energy: -24.049
tors. eta vs tors. theta energy: -51.828
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: 3, replica: 8
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -528.837263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.837263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.293430 (E_RNA)
where:
Base-Base interactions energy: -385.565
where: short stacking energy: -149.016
Base-Backbone interact. energy: -0.008
local terms energy: -144.294201
where:
bonds (distance) C4'-P energy: -17.707
bonds (distance) P-C4' energy: -25.092
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -21.638
tors. eta vs tors. theta energy: -48.025
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -522.624942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.624942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.197385 (E_RNA)
where:
Base-Base interactions energy: -370.303
where: short stacking energy: -142.687
Base-Backbone interact. energy: -0.505
local terms energy: -152.427386
where:
bonds (distance) C4'-P energy: -27.323
bonds (distance) P-C4' energy: -29.803
flat angles C4'-P-C4' energy: -28.310
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -44.893
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -521.740154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.740154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.192239 (E_RNA)
where:
Base-Base interactions energy: -366.812
where: short stacking energy: -144.192
Base-Backbone interact. energy: -0.047
local terms energy: -156.231027
where:
bonds (distance) C4'-P energy: -27.876
bonds (distance) P-C4' energy: -31.327
flat angles C4'-P-C4' energy: -30.043
flat angles P-C4'-P energy: -18.721
tors. eta vs tors. theta energy: -48.264
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -500.757434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.757434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.963030 (E_RNA)
where:
Base-Base interactions energy: -359.489
where: short stacking energy: -133.937
Base-Backbone interact. energy: -0.105
local terms energy: -141.368676
where:
bonds (distance) C4'-P energy: -23.057
bonds (distance) P-C4' energy: -23.750
flat angles C4'-P-C4' energy: -27.338
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -45.448
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -502.307837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.307837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.671153 (E_RNA)
where:
Base-Base interactions energy: -354.955
where: short stacking energy: -131.860
Base-Backbone interact. energy: -0.286
local terms energy: -147.429980
where:
bonds (distance) C4'-P energy: -24.637
bonds (distance) P-C4' energy: -26.933
flat angles C4'-P-C4' energy: -27.049
flat angles P-C4'-P energy: -25.420
tors. eta vs tors. theta energy: -43.391
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -459.769733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.769733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.199460 (E_RNA)
where:
Base-Base interactions energy: -324.987
where: short stacking energy: -121.700
Base-Backbone interact. energy: -0.204
local terms energy: -135.008629
where:
bonds (distance) C4'-P energy: -23.811
bonds (distance) P-C4' energy: -25.722
flat angles C4'-P-C4' energy: -27.575
flat angles P-C4'-P energy: -19.205
tors. eta vs tors. theta energy: -38.695
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: 4
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -476.348421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.348421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.866828 (E_RNA)
where:
Base-Base interactions energy: -336.207
where: short stacking energy: -126.427
Base-Backbone interact. energy: -0.001
local terms energy: -140.825663
where:
bonds (distance) C4'-P energy: -17.426
bonds (distance) P-C4' energy: -25.579
flat angles C4'-P-C4' energy: -27.638
flat angles P-C4'-P energy: -22.401
tors. eta vs tors. theta energy: -47.782
Dist. restrs. and SS energy: 0.518 (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: 2
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -439.655486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.655486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.344513 (E_RNA)
where:
Base-Base interactions energy: -319.295
where: short stacking energy: -121.805
Base-Backbone interact. energy: -0.095
local terms energy: -122.954553
where:
bonds (distance) C4'-P energy: -21.751
bonds (distance) P-C4' energy: -16.680
flat angles C4'-P-C4' energy: -28.837
flat angles P-C4'-P energy: -18.424
tors. eta vs tors. theta energy: -37.263
Dist. restrs. and SS energy: 2.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -550.829751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.829751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.978804 (E_RNA)
where:
Base-Base interactions energy: -391.475
where: short stacking energy: -154.885
Base-Backbone interact. energy: -0.010
local terms energy: -159.494033
where:
bonds (distance) C4'-P energy: -28.679
bonds (distance) P-C4' energy: -31.646
flat angles C4'-P-C4' energy: -32.615
flat angles P-C4'-P energy: -16.883
tors. eta vs tors. theta energy: -49.672
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -545.064062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.064062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.838957 (E_RNA)
where:
Base-Base interactions energy: -383.967
where: short stacking energy: -148.573
Base-Backbone interact. energy: -0.158
local terms energy: -163.189181
where:
bonds (distance) C4'-P energy: -29.308
bonds (distance) P-C4' energy: -26.836
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -28.311
tors. eta vs tors. theta energy: -46.183
Dist. restrs. and SS energy: 1.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -532.136573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.136573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.219476 (E_RNA)
where:
Base-Base interactions energy: -376.585
where: short stacking energy: -153.030
Base-Backbone interact. energy: -0.017
local terms energy: -155.618039
where:
bonds (distance) C4'-P energy: -28.660
bonds (distance) P-C4' energy: -23.769
flat angles C4'-P-C4' energy: -29.751
flat angles P-C4'-P energy: -23.927
tors. eta vs tors. theta energy: -49.511
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: 8
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -515.018818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.018818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.016731 (E_RNA)
where:
Base-Base interactions energy: -371.558
where: short stacking energy: -139.766
Base-Backbone interact. energy: -0.033
local terms energy: -144.425811
where:
bonds (distance) C4'-P energy: -26.395
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -28.679
flat angles P-C4'-P energy: -22.529
tors. eta vs tors. theta energy: -40.140
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -527.074701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.074701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.560222 (E_RNA)
where:
Base-Base interactions energy: -373.091
where: short stacking energy: -145.828
Base-Backbone interact. energy: -0.587
local terms energy: -153.882201
where:
bonds (distance) C4'-P energy: -28.988
bonds (distance) P-C4' energy: -24.414
flat angles C4'-P-C4' energy: -31.389
flat angles P-C4'-P energy: -20.151
tors. eta vs tors. theta energy: -48.940
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: 6, replica: 10
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -505.304556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.304556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.450924 (E_RNA)
where:
Base-Base interactions energy: -365.656
where: short stacking energy: -139.867
Base-Backbone interact. energy: -0.015
local terms energy: -139.779475
where:
bonds (distance) C4'-P energy: -23.491
bonds (distance) P-C4' energy: -21.180
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -23.632
tors. eta vs tors. theta energy: -42.003
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: 9
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -492.694908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.694908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.021137 (E_RNA)
where:
Base-Base interactions energy: -357.141
where: short stacking energy: -135.069
Base-Backbone interact. energy: -0.355
local terms energy: -135.525090
where:
bonds (distance) C4'-P energy: -17.594
bonds (distance) P-C4' energy: -23.682
flat angles C4'-P-C4' energy: -29.677
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -43.910
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: 5
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -470.373212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.373212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.959060 (E_RNA)
where:
Base-Base interactions energy: -321.334
where: short stacking energy: -115.847
Base-Backbone interact. energy: 0.465
local terms energy: -150.090945
where:
bonds (distance) C4'-P energy: -27.441
bonds (distance) P-C4' energy: -28.725
flat angles C4'-P-C4' energy: -25.723
flat angles P-C4'-P energy: -24.871
tors. eta vs tors. theta energy: -43.331
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: 9, replica: 4
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -483.715646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.715646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.094282 (E_RNA)
where:
Base-Base interactions energy: -354.219
where: short stacking energy: -133.644
Base-Backbone interact. energy: -0.007
local terms energy: -129.868040
where:
bonds (distance) C4'-P energy: -12.992
bonds (distance) P-C4' energy: -23.098
flat angles C4'-P-C4' energy: -24.300
flat angles P-C4'-P energy: -25.886
tors. eta vs tors. theta energy: -43.592
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -426.782967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.782967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.308897 (E_RNA)
where:
Base-Base interactions energy: -309.982
where: short stacking energy: -124.589
Base-Backbone interact. energy: -0.270
local terms energy: -128.814303
where:
bonds (distance) C4'-P energy: -24.595
bonds (distance) P-C4' energy: -23.209
flat angles C4'-P-C4' energy: -19.154
flat angles P-C4'-P energy: -23.915
tors. eta vs tors. theta energy: -37.940
Dist. restrs. and SS energy: 8.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.757 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -554.517961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.517961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.096444 (E_RNA)
where:
Base-Base interactions energy: -394.172
where: short stacking energy: -150.931
Base-Backbone interact. energy: -0.044
local terms energy: -160.879706
where:
bonds (distance) C4'-P energy: -24.587
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -33.110
flat angles P-C4'-P energy: -23.867
tors. eta vs tors. theta energy: -50.044
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: 2, replica: 1
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -543.876698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.876698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.087015 (E_RNA)
where:
Base-Base interactions energy: -384.971
where: short stacking energy: -156.516
Base-Backbone interact. energy: -0.003
local terms energy: -159.112745
where:
bonds (distance) C4'-P energy: -28.177
bonds (distance) P-C4' energy: -27.991
flat angles C4'-P-C4' energy: -34.168
flat angles P-C4'-P energy: -22.754
tors. eta vs tors. theta energy: -46.022
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -540.560492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.560492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.639419 (E_RNA)
where:
Base-Base interactions energy: -369.314
where: short stacking energy: -145.991
Base-Backbone interact. energy: -0.005
local terms energy: -171.653215
where:
bonds (distance) C4'-P energy: -25.903
bonds (distance) P-C4' energy: -32.700
flat angles C4'-P-C4' energy: -35.665
flat angles P-C4'-P energy: -27.372
tors. eta vs tors. theta energy: -50.013
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -519.307831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.307831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.948168 (E_RNA)
where:
Base-Base interactions energy: -357.845
where: short stacking energy: -134.627
Base-Backbone interact. energy: -0.002
local terms energy: -162.101100
where:
bonds (distance) C4'-P energy: -26.471
bonds (distance) P-C4' energy: -29.757
flat angles C4'-P-C4' energy: -34.515
flat angles P-C4'-P energy: -22.158
tors. eta vs tors. theta energy: -49.201
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: 5, replica: 8
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -502.752801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.752801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.263633 (E_RNA)
where:
Base-Base interactions energy: -359.826
where: short stacking energy: -143.578
Base-Backbone interact. energy: -0.348
local terms energy: -143.089527
where:
bonds (distance) C4'-P energy: -21.955
bonds (distance) P-C4' energy: -27.226
flat angles C4'-P-C4' energy: -29.186
flat angles P-C4'-P energy: -17.750
tors. eta vs tors. theta energy: -46.973
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: 9
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -498.986344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.986344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.342783 (E_RNA)
where:
Base-Base interactions energy: -367.059
where: short stacking energy: -141.931
Base-Backbone interact. energy: 0.905
local terms energy: -134.188685
where:
bonds (distance) C4'-P energy: -20.364
bonds (distance) P-C4' energy: -25.398
flat angles C4'-P-C4' energy: -23.676
flat angles P-C4'-P energy: -20.038
tors. eta vs tors. theta energy: -44.713
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -502.106643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.106643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.585909 (E_RNA)
where:
Base-Base interactions energy: -354.288
where: short stacking energy: -139.025
Base-Backbone interact. energy: -0.118
local terms energy: -148.334243
where:
bonds (distance) C4'-P energy: -20.696
bonds (distance) P-C4' energy: -31.410
flat angles C4'-P-C4' energy: -33.114
flat angles P-C4'-P energy: -21.001
tors. eta vs tors. theta energy: -42.113
Dist. restrs. and SS energy: 0.479 (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: 5
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -486.531859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.531859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.220694 (E_RNA)
where:
Base-Base interactions energy: -347.849
where: short stacking energy: -138.480
Base-Backbone interact. energy: -0.283
local terms energy: -139.088551
where:
bonds (distance) C4'-P energy: -21.922
bonds (distance) P-C4' energy: -24.110
flat angles C4'-P-C4' energy: -28.171
flat angles P-C4'-P energy: -22.924
tors. eta vs tors. theta energy: -41.962
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -473.863077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.863077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.645373 (E_RNA)
where:
Base-Base interactions energy: -348.991
where: short stacking energy: -131.712
Base-Backbone interact. energy: -0.031
local terms energy: -125.790456
where:
bonds (distance) C4'-P energy: -19.096
bonds (distance) P-C4' energy: -25.106
flat angles C4'-P-C4' energy: -22.098
flat angles P-C4'-P energy: -20.474
tors. eta vs tors. theta energy: -39.017
Dist. restrs. and SS energy: 0.782 (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: 2
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -459.173000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.173000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.644443 (E_RNA)
where:
Base-Base interactions energy: -326.435
where: short stacking energy: -130.472
Base-Backbone interact. energy: -0.108
local terms energy: -140.847523
where:
bonds (distance) C4'-P energy: -24.917
bonds (distance) P-C4' energy: -26.405
flat angles C4'-P-C4' energy: -28.529
flat angles P-C4'-P energy: -20.361
tors. eta vs tors. theta energy: -40.636
Dist. restrs. and SS energy: 7.471 (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: 7
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -547.862125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.862125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.078805 (E_RNA)
where:
Base-Base interactions energy: -384.084
where: short stacking energy: -148.116
Base-Backbone interact. energy: -0.685
local terms energy: -163.309599
where:
bonds (distance) C4'-P energy: -31.891
bonds (distance) P-C4' energy: -23.968
flat angles C4'-P-C4' energy: -34.145
flat angles P-C4'-P energy: -26.188
tors. eta vs tors. theta energy: -47.118
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -543.966779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.966779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.093064 (E_RNA)
where:
Base-Base interactions energy: -382.404
where: short stacking energy: -153.607
Base-Backbone interact. energy: -0.003
local terms energy: -161.686611
where:
bonds (distance) C4'-P energy: -25.891
bonds (distance) P-C4' energy: -29.800
flat angles C4'-P-C4' energy: -32.661
flat angles P-C4'-P energy: -25.269
tors. eta vs tors. theta energy: -48.066
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -533.506398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.506398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.292010 (E_RNA)
where:
Base-Base interactions energy: -378.890
where: short stacking energy: -148.542
Base-Backbone interact. energy: -0.002
local terms energy: -155.563556
where:
bonds (distance) C4'-P energy: -27.390
bonds (distance) P-C4' energy: -28.360
flat angles C4'-P-C4' energy: -30.983
flat angles P-C4'-P energy: -21.479
tors. eta vs tors. theta energy: -47.351
Dist. restrs. and SS energy: 0.786 (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: 6
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -519.730371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.730371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.149929 (E_RNA)
where:
Base-Base interactions energy: -366.853
where: short stacking energy: -143.455
Base-Backbone interact. energy: -0.014
local terms energy: -153.282735
where:
bonds (distance) C4'-P energy: -27.917
bonds (distance) P-C4' energy: -25.748
flat angles C4'-P-C4' energy: -29.784
flat angles P-C4'-P energy: -24.834
tors. eta vs tors. theta energy: -44.999
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: 180
Temperature: 1.100000
Total energy: -508.639554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.639554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.792519 (E_RNA)
where:
Base-Base interactions energy: -352.158
where: short stacking energy: -136.423
Base-Backbone interact. energy: -0.280
local terms energy: -156.354816
where:
bonds (distance) C4'-P energy: -33.021
bonds (distance) P-C4' energy: -23.919
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -22.611
tors. eta vs tors. theta energy: -45.459
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: 8
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -512.643264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.643264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.178916 (E_RNA)
where:
Base-Base interactions energy: -362.080
where: short stacking energy: -145.784
Base-Backbone interact. energy: -0.006
local terms energy: -151.093440
where:
bonds (distance) C4'-P energy: -20.223
bonds (distance) P-C4' energy: -31.831
flat angles C4'-P-C4' energy: -29.319
flat angles P-C4'-P energy: -25.526
tors. eta vs tors. theta energy: -44.194
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -500.296833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.296833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.222597 (E_RNA)
where:
Base-Base interactions energy: -349.541
where: short stacking energy: -135.403
Base-Backbone interact. energy: -0.038
local terms energy: -152.643664
where:
bonds (distance) C4'-P energy: -26.657
bonds (distance) P-C4' energy: -27.118
flat angles C4'-P-C4' energy: -30.145
flat angles P-C4'-P energy: -22.599
tors. eta vs tors. theta energy: -46.125
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -472.329894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.329894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.657624 (E_RNA)
where:
Base-Base interactions energy: -348.046
where: short stacking energy: -138.308
Base-Backbone interact. energy: -0.068
local terms energy: -124.543520
where:
bonds (distance) C4'-P energy: -17.731
bonds (distance) P-C4' energy: -20.671
flat angles C4'-P-C4' energy: -21.844
flat angles P-C4'-P energy: -15.282
tors. eta vs tors. theta energy: -49.015
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: 4
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -474.738355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.738355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.869178 (E_RNA)
where:
Base-Base interactions energy: -336.239
where: short stacking energy: -124.489
Base-Backbone interact. energy: -0.205
local terms energy: -140.108555
where:
bonds (distance) C4'-P energy: -21.614
bonds (distance) P-C4' energy: -29.830
flat angles C4'-P-C4' energy: -26.792
flat angles P-C4'-P energy: -17.192
tors. eta vs tors. theta energy: -44.680
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -425.594446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.594446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.772802 (E_RNA)
where:
Base-Base interactions energy: -314.212
where: short stacking energy: -113.870
Base-Backbone interact. energy: 0.232
local terms energy: -115.737857
where:
bonds (distance) C4'-P energy: -16.067
bonds (distance) P-C4' energy: -26.061
flat angles C4'-P-C4' energy: -20.847
flat angles P-C4'-P energy: -15.002
tors. eta vs tors. theta energy: -37.760
Dist. restrs. and SS energy: 2.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -553.256991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.256991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.633384 (E_RNA)
where:
Base-Base interactions energy: -382.174
where: short stacking energy: -156.149
Base-Backbone interact. energy: -0.004
local terms energy: -171.455449
where:
bonds (distance) C4'-P energy: -26.863
bonds (distance) P-C4' energy: -31.871
flat angles C4'-P-C4' energy: -34.609
flat angles P-C4'-P energy: -28.178
tors. eta vs tors. theta energy: -49.935
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -545.193186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.193186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.510189 (E_RNA)
where:
Base-Base interactions energy: -382.416
where: short stacking energy: -152.914
Base-Backbone interact. energy: -0.004
local terms energy: -163.090132
where:
bonds (distance) C4'-P energy: -30.229
bonds (distance) P-C4' energy: -23.976
flat angles C4'-P-C4' energy: -32.682
flat angles P-C4'-P energy: -24.209
tors. eta vs tors. theta energy: -51.993
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: 3, replica: 1
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -534.237943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.237943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.611297 (E_RNA)
where:
Base-Base interactions energy: -374.371
where: short stacking energy: -146.589
Base-Backbone interact. energy: -0.042
local terms energy: -160.198667
where:
bonds (distance) C4'-P energy: -27.748
bonds (distance) P-C4' energy: -29.633
flat angles C4'-P-C4' energy: -31.701
flat angles P-C4'-P energy: -24.068
tors. eta vs tors. theta energy: -47.048
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: 4, replica: 9
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -513.396777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.396777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.723057 (E_RNA)
where:
Base-Base interactions energy: -362.192
where: short stacking energy: -139.477
Base-Backbone interact. energy: -0.095
local terms energy: -151.435919
where:
bonds (distance) C4'-P energy: -28.543
bonds (distance) P-C4' energy: -23.800
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -45.948
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: 6
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -516.097598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.097598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.143232 (E_RNA)
where:
Base-Base interactions energy: -373.267
where: short stacking energy: -145.515
Base-Backbone interact. energy: -0.001
local terms energy: -142.897003
where:
bonds (distance) C4'-P energy: -29.612
bonds (distance) P-C4' energy: -25.868
flat angles C4'-P-C4' energy: -25.270
flat angles P-C4'-P energy: -16.434
tors. eta vs tors. theta energy: -45.714
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -510.938580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.938580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.836996 (E_RNA)
where:
Base-Base interactions energy: -360.945
where: short stacking energy: -135.011
Base-Backbone interact. energy: -0.461
local terms energy: -150.430674
where:
bonds (distance) C4'-P energy: -26.264
bonds (distance) P-C4' energy: -29.295
flat angles C4'-P-C4' energy: -28.259
flat angles P-C4'-P energy: -24.561
tors. eta vs tors. theta energy: -42.051
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -494.504329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.504329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.963736 (E_RNA)
where:
Base-Base interactions energy: -352.890
where: short stacking energy: -132.924
Base-Backbone interact. energy: -0.014
local terms energy: -142.059207
where:
bonds (distance) C4'-P energy: -27.431
bonds (distance) P-C4' energy: -24.886
flat angles C4'-P-C4' energy: -25.522
flat angles P-C4'-P energy: -19.734
tors. eta vs tors. theta energy: -44.486
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -493.905419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.905419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.318148 (E_RNA)
where:
Base-Base interactions energy: -354.969
where: short stacking energy: -141.232
Base-Backbone interact. energy: -0.016
local terms energy: -139.333049
where:
bonds (distance) C4'-P energy: -28.222
bonds (distance) P-C4' energy: -27.973
flat angles C4'-P-C4' energy: -22.672
flat angles P-C4'-P energy: -14.032
tors. eta vs tors. theta energy: -46.434
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: 5
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -446.107263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.107263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.990599 (E_RNA)
where:
Base-Base interactions energy: -327.122
where: short stacking energy: -125.604
Base-Backbone interact. energy: -0.095
local terms energy: -119.773172
where:
bonds (distance) C4'-P energy: -21.434
bonds (distance) P-C4' energy: -13.330
flat angles C4'-P-C4' energy: -19.739
flat angles P-C4'-P energy: -20.371
tors. eta vs tors. theta energy: -44.899
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -475.553803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.553803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.864687 (E_RNA)
where:
Base-Base interactions energy: -345.894
where: short stacking energy: -131.510
Base-Backbone interact. energy: -0.001
local terms energy: -129.970101
where:
bonds (distance) C4'-P energy: -24.425
bonds (distance) P-C4' energy: -20.506
flat angles C4'-P-C4' energy: -26.043
flat angles P-C4'-P energy: -17.501
tors. eta vs tors. theta energy: -41.495
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: 1, replica: 3
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -548.240251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.240251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.896707 (E_RNA)
where:
Base-Base interactions energy: -389.717
where: short stacking energy: -150.372
Base-Backbone interact. energy: -0.241
local terms energy: -158.938249
where:
bonds (distance) C4'-P energy: -28.853
bonds (distance) P-C4' energy: -26.732
flat angles C4'-P-C4' energy: -32.710
flat angles P-C4'-P energy: -22.628
tors. eta vs tors. theta energy: -48.015
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: 2, replica: 7
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -537.060122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.060122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.530114 (E_RNA)
where:
Base-Base interactions energy: -381.048
where: short stacking energy: -148.463
Base-Backbone interact. energy: -0.297
local terms energy: -156.185064
where:
bonds (distance) C4'-P energy: -23.679
bonds (distance) P-C4' energy: -29.658
flat angles C4'-P-C4' energy: -31.066
flat angles P-C4'-P energy: -23.925
tors. eta vs tors. theta energy: -47.857
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -534.205645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.205645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.451311 (E_RNA)
where:
Base-Base interactions energy: -376.802
where: short stacking energy: -152.677
Base-Backbone interact. energy: -0.001
local terms energy: -157.648048
where:
bonds (distance) C4'-P energy: -26.499
bonds (distance) P-C4' energy: -28.293
flat angles C4'-P-C4' energy: -30.854
flat angles P-C4'-P energy: -25.421
tors. eta vs tors. theta energy: -46.581
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: 4, replica: 9
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -510.340082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.340082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.940863 (E_RNA)
where:
Base-Base interactions energy: -362.444
where: short stacking energy: -133.084
Base-Backbone interact. energy: -0.106
local terms energy: -148.391401
where:
bonds (distance) C4'-P energy: -22.489
bonds (distance) P-C4' energy: -28.756
flat angles C4'-P-C4' energy: -32.482
flat angles P-C4'-P energy: -20.978
tors. eta vs tors. theta energy: -43.686
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -514.877605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.877605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.332079 (E_RNA)
where:
Base-Base interactions energy: -360.579
where: short stacking energy: -138.378
Base-Backbone interact. energy: 0.916
local terms energy: -155.668872
where:
bonds (distance) C4'-P energy: -28.205
bonds (distance) P-C4' energy: -32.898
flat angles C4'-P-C4' energy: -30.614
flat angles P-C4'-P energy: -17.569
tors. eta vs tors. theta energy: -46.383
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -505.594217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.594217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.857103 (E_RNA)
where:
Base-Base interactions energy: -361.545
where: short stacking energy: -139.529
Base-Backbone interact. energy: -0.487
local terms energy: -143.824734
where:
bonds (distance) C4'-P energy: -23.412
bonds (distance) P-C4' energy: -25.384
flat angles C4'-P-C4' energy: -28.570
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -45.491
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: 4
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -510.363078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.363078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.703644 (E_RNA)
where:
Base-Base interactions energy: -365.673
where: short stacking energy: -135.539
Base-Backbone interact. energy: -0.091
local terms energy: -144.940180
where:
bonds (distance) C4'-P energy: -25.299
bonds (distance) P-C4' energy: -22.115
flat angles C4'-P-C4' energy: -30.567
flat angles P-C4'-P energy: -23.398
tors. eta vs tors. theta energy: -43.561
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -485.487312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.487312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.982308 (E_RNA)
where:
Base-Base interactions energy: -351.113
where: short stacking energy: -134.992
Base-Backbone interact. energy: -0.007
local terms energy: -134.862173
where:
bonds (distance) C4'-P energy: -19.403
bonds (distance) P-C4' energy: -28.908
flat angles C4'-P-C4' energy: -23.936
flat angles P-C4'-P energy: -19.921
tors. eta vs tors. theta energy: -42.693
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -477.100023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.100023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.700056 (E_RNA)
where:
Base-Base interactions energy: -350.075
where: short stacking energy: -131.547
Base-Backbone interact. energy: 1.387
local terms energy: -129.012293
where:
bonds (distance) C4'-P energy: -15.397
bonds (distance) P-C4' energy: -24.705
flat angles C4'-P-C4' energy: -25.738
flat angles P-C4'-P energy: -18.695
tors. eta vs tors. theta energy: -44.477
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: 10, replica: 5
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -457.158907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.158907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.963831 (E_RNA)
where:
Base-Base interactions energy: -328.403
where: short stacking energy: -122.494
Base-Backbone interact. energy: -0.069
local terms energy: -129.491883
where:
bonds (distance) C4'-P energy: -16.734
bonds (distance) P-C4' energy: -22.779
flat angles C4'-P-C4' energy: -28.066
flat angles P-C4'-P energy: -16.417
tors. eta vs tors. theta energy: -45.495
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: 1, replica: 3
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -547.658246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.658246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.025354 (E_RNA)
where:
Base-Base interactions energy: -383.310
where: short stacking energy: -146.280
Base-Backbone interact. energy: -0.008
local terms energy: -164.707596
where:
bonds (distance) C4'-P energy: -33.517
bonds (distance) P-C4' energy: -21.599
flat angles C4'-P-C4' energy: -34.887
flat angles P-C4'-P energy: -23.054
tors. eta vs tors. theta energy: -51.651
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -532.106221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.106221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.313864 (E_RNA)
where:
Base-Base interactions energy: -379.430
where: short stacking energy: -149.175
Base-Backbone interact. energy: -0.059
local terms energy: -152.824935
where:
bonds (distance) C4'-P energy: -29.882
bonds (distance) P-C4' energy: -25.260
flat angles C4'-P-C4' energy: -30.566
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -45.584
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: 7
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -541.630290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.630290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.848868 (E_RNA)
where:
Base-Base interactions energy: -378.783
where: short stacking energy: -145.101
Base-Backbone interact. energy: -0.001
local terms energy: -163.065215
where:
bonds (distance) C4'-P energy: -26.955
bonds (distance) P-C4' energy: -30.560
flat angles C4'-P-C4' energy: -30.954
flat angles P-C4'-P energy: -23.758
tors. eta vs tors. theta energy: -50.838
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -521.214755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.214755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.930042 (E_RNA)
where:
Base-Base interactions energy: -367.848
where: short stacking energy: -139.876
Base-Backbone interact. energy: -0.185
local terms energy: -153.902857
where:
bonds (distance) C4'-P energy: -26.159
bonds (distance) P-C4' energy: -31.945
flat angles C4'-P-C4' energy: -28.414
flat angles P-C4'-P energy: -21.496
tors. eta vs tors. theta energy: -45.887
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -511.444942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.444942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.085212 (E_RNA)
where:
Base-Base interactions energy: -364.091
where: short stacking energy: -140.446
Base-Backbone interact. energy: -0.017
local terms energy: -148.649761
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -27.141
flat angles C4'-P-C4' energy: -29.526
flat angles P-C4'-P energy: -20.013
tors. eta vs tors. theta energy: -47.924
Dist. restrs. and SS energy: 0.640 (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: 4
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -516.573997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.573997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.813948 (E_RNA)
where:
Base-Base interactions energy: -365.694
where: short stacking energy: -142.651
Base-Backbone interact. energy: 0.076
local terms energy: -151.195433
where:
bonds (distance) C4'-P energy: -27.667
bonds (distance) P-C4' energy: -26.006
flat angles C4'-P-C4' energy: -33.165
flat angles P-C4'-P energy: -16.785
tors. eta vs tors. theta energy: -47.572
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: 183
Temperature: 1.200000
Total energy: -492.376322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.376322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.035483 (E_RNA)
where:
Base-Base interactions energy: -355.307
where: short stacking energy: -143.992
Base-Backbone interact. energy: -0.008
local terms energy: -137.977470
where:
bonds (distance) C4'-P energy: -21.691
bonds (distance) P-C4' energy: -30.315
flat angles C4'-P-C4' energy: -23.122
flat angles P-C4'-P energy: -18.083
tors. eta vs tors. theta energy: -44.766
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -484.292301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.292301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.680362 (E_RNA)
where:
Base-Base interactions energy: -348.747
where: short stacking energy: -135.636
Base-Backbone interact. energy: -0.178
local terms energy: -140.628305
where:
bonds (distance) C4'-P energy: -21.992
bonds (distance) P-C4' energy: -28.397
flat angles C4'-P-C4' energy: -30.348
flat angles P-C4'-P energy: -15.243
tors. eta vs tors. theta energy: -44.648
Dist. restrs. and SS energy: 2.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.873 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -477.046512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.046512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.429176 (E_RNA)
where:
Base-Base interactions energy: -348.400
where: short stacking energy: -135.024
Base-Backbone interact. energy: 0.207
local terms energy: -129.236576
where:
bonds (distance) C4'-P energy: -19.916
bonds (distance) P-C4' energy: -22.309
flat angles C4'-P-C4' energy: -22.733
flat angles P-C4'-P energy: -20.687
tors. eta vs tors. theta energy: -43.593
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: 10, replica: 5
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -462.821940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.821940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.375544 (E_RNA)
where:
Base-Base interactions energy: -334.610
where: short stacking energy: -130.520
Base-Backbone interact. energy: -0.013
local terms energy: -128.752231
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -16.099
flat angles C4'-P-C4' energy: -23.031
flat angles P-C4'-P energy: -17.085
tors. eta vs tors. theta energy: -44.655
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: 1, replica: 3
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -542.805866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.805866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.024134 (E_RNA)
where:
Base-Base interactions energy: -380.917
where: short stacking energy: -146.897
Base-Backbone interact. energy: -0.004
local terms energy: -162.102506
where:
bonds (distance) C4'-P energy: -31.301
bonds (distance) P-C4' energy: -28.969
flat angles C4'-P-C4' energy: -27.849
flat angles P-C4'-P energy: -26.598
tors. eta vs tors. theta energy: -47.386
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: 184
Temperature: 0.950000
Total energy: -543.757139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.757139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.177024 (E_RNA)
where:
Base-Base interactions energy: -379.180
where: short stacking energy: -148.644
Base-Backbone interact. energy: -0.002
local terms energy: -165.302036
where:
bonds (distance) C4'-P energy: -28.323
bonds (distance) P-C4' energy: -29.603
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -26.383
tors. eta vs tors. theta energy: -49.678
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -535.391113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.391113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.749493 (E_RNA)
where:
Base-Base interactions energy: -385.263
where: short stacking energy: -150.116
Base-Backbone interact. energy: -0.218
local terms energy: -150.809241
where:
bonds (distance) C4'-P energy: -25.527
bonds (distance) P-C4' energy: -27.275
flat angles C4'-P-C4' energy: -28.212
flat angles P-C4'-P energy: -24.600
tors. eta vs tors. theta energy: -45.195
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -526.797052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.797052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.368688 (E_RNA)
where:
Base-Base interactions energy: -368.496
where: short stacking energy: -141.248
Base-Backbone interact. energy: -0.005
local terms energy: -158.867795
where:
bonds (distance) C4'-P energy: -27.735
bonds (distance) P-C4' energy: -27.037
flat angles C4'-P-C4' energy: -34.928
flat angles P-C4'-P energy: -22.517
tors. eta vs tors. theta energy: -46.651
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -517.452631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.452631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.814410 (E_RNA)
where:
Base-Base interactions energy: -363.612
where: short stacking energy: -141.117
Base-Backbone interact. energy: -0.005
local terms energy: -154.197469
where:
bonds (distance) C4'-P energy: -29.936
bonds (distance) P-C4' energy: -22.070
flat angles C4'-P-C4' energy: -33.550
flat angles P-C4'-P energy: -17.998
tors. eta vs tors. theta energy: -50.643
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: 4
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -517.122615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.122615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.471959 (E_RNA)
where:
Base-Base interactions energy: -368.067
where: short stacking energy: -144.391
Base-Backbone interact. energy: -0.000
local terms energy: -149.405084
where:
bonds (distance) C4'-P energy: -19.302
bonds (distance) P-C4' energy: -20.571
flat angles C4'-P-C4' energy: -35.013
flat angles P-C4'-P energy: -26.064
tors. eta vs tors. theta energy: -48.454
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: 10
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -509.613529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.613529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.964413 (E_RNA)
where:
Base-Base interactions energy: -357.046
where: short stacking energy: -140.079
Base-Backbone interact. energy: -0.013
local terms energy: -153.125221
where:
bonds (distance) C4'-P energy: -28.292
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -29.362
flat angles P-C4'-P energy: -18.820
tors. eta vs tors. theta energy: -49.775
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -482.735365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.735365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.154121 (E_RNA)
where:
Base-Base interactions energy: -345.931
where: short stacking energy: -125.205
Base-Backbone interact. energy: -0.015
local terms energy: -137.207970
where:
bonds (distance) C4'-P energy: -18.521
bonds (distance) P-C4' energy: -24.608
flat angles C4'-P-C4' energy: -25.828
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -44.742
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: 5
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -483.714432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.714432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.997559 (E_RNA)
where:
Base-Base interactions energy: -346.026
where: short stacking energy: -132.813
Base-Backbone interact. energy: -0.088
local terms energy: -137.883327
where:
bonds (distance) C4'-P energy: -26.586
bonds (distance) P-C4' energy: -26.101
flat angles C4'-P-C4' energy: -24.160
flat angles P-C4'-P energy: -21.138
tors. eta vs tors. theta energy: -39.898
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: 10, replica: 8
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -474.232909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.232909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.396822 (E_RNA)
where:
Base-Base interactions energy: -344.675
where: short stacking energy: -124.331
Base-Backbone interact. energy: -0.002
local terms energy: -129.718996
where:
bonds (distance) C4'-P energy: -19.870
bonds (distance) P-C4' energy: -21.192
flat angles C4'-P-C4' energy: -27.329
flat angles P-C4'-P energy: -18.936
tors. eta vs tors. theta energy: -42.392
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: 1, replica: 3
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -545.105825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.105825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.704154 (E_RNA)
where:
Base-Base interactions energy: -383.742
where: short stacking energy: -152.780
Base-Backbone interact. energy: -0.002
local terms energy: -161.960342
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -29.326
flat angles C4'-P-C4' energy: -32.280
flat angles P-C4'-P energy: -22.506
tors. eta vs tors. theta energy: -50.729
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: 2, replica: 1
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -545.937339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.937339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.111576 (E_RNA)
where:
Base-Base interactions energy: -385.224
where: short stacking energy: -151.237
Base-Backbone interact. energy: -0.001
local terms energy: -160.886541
where:
bonds (distance) C4'-P energy: -28.690
bonds (distance) P-C4' energy: -30.297
flat angles C4'-P-C4' energy: -31.290
flat angles P-C4'-P energy: -23.025
tors. eta vs tors. theta energy: -47.585
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -519.138330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.138330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.602106 (E_RNA)
where:
Base-Base interactions energy: -366.166
where: short stacking energy: -136.785
Base-Backbone interact. energy: -0.044
local terms energy: -155.217809
where:
bonds (distance) C4'-P energy: -29.012
bonds (distance) P-C4' energy: -24.718
flat angles C4'-P-C4' energy: -32.370
flat angles P-C4'-P energy: -24.074
tors. eta vs tors. theta energy: -45.043
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -526.906365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.906365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.488081 (E_RNA)
where:
Base-Base interactions energy: -371.056
where: short stacking energy: -149.773
Base-Backbone interact. energy: -0.002
local terms energy: -158.557475
where:
bonds (distance) C4'-P energy: -27.623
bonds (distance) P-C4' energy: -28.296
flat angles C4'-P-C4' energy: -32.427
flat angles P-C4'-P energy: -22.244
tors. eta vs tors. theta energy: -47.968
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -509.670701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.670701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.094913 (E_RNA)
where:
Base-Base interactions energy: -369.126
where: short stacking energy: -133.824
Base-Backbone interact. energy: -0.001
local terms energy: -140.967632
where:
bonds (distance) C4'-P energy: -22.430
bonds (distance) P-C4' energy: -16.097
flat angles C4'-P-C4' energy: -29.046
flat angles P-C4'-P energy: -22.106
tors. eta vs tors. theta energy: -51.289
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -507.285543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.285543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.634201 (E_RNA)
where:
Base-Base interactions energy: -364.713
where: short stacking energy: -146.826
Base-Backbone interact. energy: -0.006
local terms energy: -143.019493
where:
bonds (distance) C4'-P energy: -17.789
bonds (distance) P-C4' energy: -25.771
flat angles C4'-P-C4' energy: -27.555
flat angles P-C4'-P energy: -25.085
tors. eta vs tors. theta energy: -46.819
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -507.454421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.454421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.039215 (E_RNA)
where:
Base-Base interactions energy: -363.793
where: short stacking energy: -142.625
Base-Backbone interact. energy: 0.156
local terms energy: -144.402719
where:
bonds (distance) C4'-P energy: -23.333
bonds (distance) P-C4' energy: -26.912
flat angles C4'-P-C4' energy: -29.815
flat angles P-C4'-P energy: -20.051
tors. eta vs tors. theta energy: -44.292
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -474.616684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.616684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.931271 (E_RNA)
where:
Base-Base interactions energy: -350.976
where: short stacking energy: -129.848
Base-Backbone interact. energy: -0.712
local terms energy: -123.243813
where:
bonds (distance) C4'-P energy: -16.745
bonds (distance) P-C4' energy: -24.997
flat angles C4'-P-C4' energy: -21.793
flat angles P-C4'-P energy: -15.887
tors. eta vs tors. theta energy: -43.821
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: 2
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -484.123188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.123188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.881930 (E_RNA)
where:
Base-Base interactions energy: -346.888
where: short stacking energy: -126.452
Base-Backbone interact. energy: -0.133
local terms energy: -138.148808
where:
bonds (distance) C4'-P energy: -25.694
bonds (distance) P-C4' energy: -27.480
flat angles C4'-P-C4' energy: -26.267
flat angles P-C4'-P energy: -15.368
tors. eta vs tors. theta energy: -43.340
Dist. restrs. and SS energy: 0.759 (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: 8
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -474.989684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.989684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.473556 (E_RNA)
where:
Base-Base interactions energy: -349.837
where: short stacking energy: -140.647
Base-Backbone interact. energy: -0.029
local terms energy: -126.138288
where:
bonds (distance) C4'-P energy: -16.167
bonds (distance) P-C4' energy: -22.929
flat angles C4'-P-C4' energy: -26.825
flat angles P-C4'-P energy: -15.883
tors. eta vs tors. theta energy: -44.335
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -545.818590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.818590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.055591 (E_RNA)
where:
Base-Base interactions energy: -384.440
where: short stacking energy: -146.817
Base-Backbone interact. energy: -0.000
local terms energy: -161.614688
where:
bonds (distance) C4'-P energy: -27.968
bonds (distance) P-C4' energy: -29.168
flat angles C4'-P-C4' energy: -30.433
flat angles P-C4'-P energy: -26.938
tors. eta vs tors. theta energy: -47.108
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: 1
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -544.605388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.605388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.246337 (E_RNA)
where:
Base-Base interactions energy: -381.379
where: short stacking energy: -150.795
Base-Backbone interact. energy: -0.001
local terms energy: -163.865980
where:
bonds (distance) C4'-P energy: -29.373
bonds (distance) P-C4' energy: -27.726
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -25.893
tors. eta vs tors. theta energy: -47.389
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -521.084033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.084033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.652914 (E_RNA)
where:
Base-Base interactions energy: -375.047
where: short stacking energy: -141.063
Base-Backbone interact. energy: -0.109
local terms energy: -146.932084
where:
bonds (distance) C4'-P energy: -25.175
bonds (distance) P-C4' energy: -29.846
flat angles C4'-P-C4' energy: -27.687
flat angles P-C4'-P energy: -18.854
tors. eta vs tors. theta energy: -45.369
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -528.223989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.223989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.669642 (E_RNA)
where:
Base-Base interactions energy: -377.780
where: short stacking energy: -151.063
Base-Backbone interact. energy: -0.790
local terms energy: -150.807945
where:
bonds (distance) C4'-P energy: -21.835
bonds (distance) P-C4' energy: -23.928
flat angles C4'-P-C4' energy: -32.839
flat angles P-C4'-P energy: -23.425
tors. eta vs tors. theta energy: -48.781
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -512.103169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.103169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.513057 (E_RNA)
where:
Base-Base interactions energy: -359.563
where: short stacking energy: -138.017
Base-Backbone interact. energy: -0.070
local terms energy: -152.880451
where:
bonds (distance) C4'-P energy: -24.041
bonds (distance) P-C4' energy: -29.846
flat angles C4'-P-C4' energy: -30.949
flat angles P-C4'-P energy: -22.996
tors. eta vs tors. theta energy: -45.049
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -491.982157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.982157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.483308 (E_RNA)
where:
Base-Base interactions energy: -363.970
where: short stacking energy: -135.063
Base-Backbone interact. energy: 2.818
local terms energy: -131.331196
where:
bonds (distance) C4'-P energy: -15.878
bonds (distance) P-C4' energy: -29.931
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -12.220
tors. eta vs tors. theta energy: -44.502
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -503.261827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.261827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.773159 (E_RNA)
where:
Base-Base interactions energy: -368.885
where: short stacking energy: -143.117
Base-Backbone interact. energy: -0.009
local terms energy: -136.083370
where:
bonds (distance) C4'-P energy: -19.982
bonds (distance) P-C4' energy: -23.933
flat angles C4'-P-C4' energy: -24.638
flat angles P-C4'-P energy: -19.721
tors. eta vs tors. theta energy: -47.809
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -482.092754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.092754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.789897 (E_RNA)
where:
Base-Base interactions energy: -345.182
where: short stacking energy: -133.839
Base-Backbone interact. energy: -0.038
local terms energy: -137.570019
where:
bonds (distance) C4'-P energy: -25.034
bonds (distance) P-C4' energy: -23.736
flat angles C4'-P-C4' energy: -24.395
flat angles P-C4'-P energy: -21.914
tors. eta vs tors. theta energy: -42.491
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -472.954930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.954930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.596809 (E_RNA)
where:
Base-Base interactions energy: -342.325
where: short stacking energy: -125.646
Base-Backbone interact. energy: -0.053
local terms energy: -131.219027
where:
bonds (distance) C4'-P energy: -21.840
bonds (distance) P-C4' energy: -22.444
flat angles C4'-P-C4' energy: -25.227
flat angles P-C4'-P energy: -18.377
tors. eta vs tors. theta energy: -43.332
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: 10, replica: 2
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -480.948623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.948623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.603492 (E_RNA)
where:
Base-Base interactions energy: -337.350
where: short stacking energy: -125.774
Base-Backbone interact. energy: -0.625
local terms energy: -143.628318
where:
bonds (distance) C4'-P energy: -26.512
bonds (distance) P-C4' energy: -24.121
flat angles C4'-P-C4' energy: -27.162
flat angles P-C4'-P energy: -23.562
tors. eta vs tors. theta energy: -42.272
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -548.174765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.174765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.491435 (E_RNA)
where:
Base-Base interactions energy: -385.239
where: short stacking energy: -146.760
Base-Backbone interact. energy: -0.156
local terms energy: -164.340939
where:
bonds (distance) C4'-P energy: -29.228
bonds (distance) P-C4' energy: -26.375
flat angles C4'-P-C4' energy: -37.005
flat angles P-C4'-P energy: -21.659
tors. eta vs tors. theta energy: -50.073
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -549.421584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.421584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.648074 (E_RNA)
where:
Base-Base interactions energy: -379.521
where: short stacking energy: -149.135
Base-Backbone interact. energy: -0.001
local terms energy: -170.126011
where:
bonds (distance) C4'-P energy: -31.197
bonds (distance) P-C4' energy: -28.453
flat angles C4'-P-C4' energy: -35.430
flat angles P-C4'-P energy: -26.779
tors. eta vs tors. theta energy: -48.267
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: 9
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -529.154735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.154735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.337787 (E_RNA)
where:
Base-Base interactions energy: -377.739
where: short stacking energy: -147.796
Base-Backbone interact. energy: -0.007
local terms energy: -151.591172
where:
bonds (distance) C4'-P energy: -27.203
bonds (distance) P-C4' energy: -26.620
flat angles C4'-P-C4' energy: -31.634
flat angles P-C4'-P energy: -18.137
tors. eta vs tors. theta energy: -47.997
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -522.207754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.207754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.268645 (E_RNA)
where:
Base-Base interactions energy: -380.433
where: short stacking energy: -149.464
Base-Backbone interact. energy: -0.001
local terms energy: -141.833891
where:
bonds (distance) C4'-P energy: -23.080
bonds (distance) P-C4' energy: -25.335
flat angles C4'-P-C4' energy: -25.052
flat angles P-C4'-P energy: -20.383
tors. eta vs tors. theta energy: -47.985
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: 5, replica: 7
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -511.633780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.633780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.551057 (E_RNA)
where:
Base-Base interactions energy: -360.778
where: short stacking energy: -136.112
Base-Backbone interact. energy: -0.042
local terms energy: -151.730769
where:
bonds (distance) C4'-P energy: -29.657
bonds (distance) P-C4' energy: -30.431
flat angles C4'-P-C4' energy: -28.124
flat angles P-C4'-P energy: -18.672
tors. eta vs tors. theta energy: -44.847
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: 6, replica: 10
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -501.830728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.830728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.547027 (E_RNA)
where:
Base-Base interactions energy: -359.015
where: short stacking energy: -134.436
Base-Backbone interact. energy: -0.288
local terms energy: -143.243915
where:
bonds (distance) C4'-P energy: -23.819
bonds (distance) P-C4' energy: -23.692
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -21.445
tors. eta vs tors. theta energy: -42.510
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: 7, replica: 4
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -493.516116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.516116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.070685 (E_RNA)
where:
Base-Base interactions energy: -352.121
where: short stacking energy: -135.759
Base-Backbone interact. energy: -0.219
local terms energy: -141.730687
where:
bonds (distance) C4'-P energy: -22.491
bonds (distance) P-C4' energy: -32.289
flat angles C4'-P-C4' energy: -26.435
flat angles P-C4'-P energy: -17.865
tors. eta vs tors. theta energy: -42.650
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -476.694459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.694459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.535740 (E_RNA)
where:
Base-Base interactions energy: -333.030
where: short stacking energy: -122.293
Base-Backbone interact. energy: -0.004
local terms energy: -144.502270
where:
bonds (distance) C4'-P energy: -18.584
bonds (distance) P-C4' energy: -30.261
flat angles C4'-P-C4' energy: -31.372
flat angles P-C4'-P energy: -21.137
tors. eta vs tors. theta energy: -43.149
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: 9, replica: 5
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -470.006091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.006091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.267245 (E_RNA)
where:
Base-Base interactions energy: -339.911
where: short stacking energy: -128.130
Base-Backbone interact. energy: -0.195
local terms energy: -130.161518
where:
bonds (distance) C4'-P energy: -18.726
bonds (distance) P-C4' energy: -20.545
flat angles C4'-P-C4' energy: -26.697
flat angles P-C4'-P energy: -21.900
tors. eta vs tors. theta energy: -42.293
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: 2
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -485.415926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.415926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.827940 (E_RNA)
where:
Base-Base interactions energy: -337.470
where: short stacking energy: -126.792
Base-Backbone interact. energy: -0.086
local terms energy: -149.174917
where:
bonds (distance) C4'-P energy: -27.654
bonds (distance) P-C4' energy: -25.436
flat angles C4'-P-C4' energy: -29.072
flat angles P-C4'-P energy: -22.080
tors. eta vs tors. theta energy: -44.933
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -562.301009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.301009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.567028 (E_RNA)
where:
Base-Base interactions energy: -386.773
where: short stacking energy: -149.014
Base-Backbone interact. energy: -0.239
local terms energy: -175.555760
where:
bonds (distance) C4'-P energy: -30.359
bonds (distance) P-C4' energy: -32.037
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -28.896
tors. eta vs tors. theta energy: -50.663
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: 1
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -547.580058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.580058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.742419 (E_RNA)
where:
Base-Base interactions energy: -379.310
where: short stacking energy: -146.257
Base-Backbone interact. energy: -0.609
local terms energy: -167.823639
where:
bonds (distance) C4'-P energy: -29.956
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -33.697
flat angles P-C4'-P energy: -27.406
tors. eta vs tors. theta energy: -49.218
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -532.026581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.026581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.852780 (E_RNA)
where:
Base-Base interactions energy: -387.255
where: short stacking energy: -148.143
Base-Backbone interact. energy: -0.016
local terms energy: -145.581891
where:
bonds (distance) C4'-P energy: -23.502
bonds (distance) P-C4' energy: -19.661
flat angles C4'-P-C4' energy: -31.780
flat angles P-C4'-P energy: -22.346
tors. eta vs tors. theta energy: -48.293
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -529.316302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.316302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.131678 (E_RNA)
where:
Base-Base interactions energy: -375.066
where: short stacking energy: -149.124
Base-Backbone interact. energy: -0.026
local terms energy: -155.039729
where:
bonds (distance) C4'-P energy: -27.244
bonds (distance) P-C4' energy: -30.880
flat angles C4'-P-C4' energy: -27.837
flat angles P-C4'-P energy: -20.937
tors. eta vs tors. theta energy: -48.142
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: 5, replica: 10
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -520.904201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.904201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.358439 (E_RNA)
where:
Base-Base interactions energy: -375.262
where: short stacking energy: -147.299
Base-Backbone interact. energy: -0.002
local terms energy: -146.895345
where:
bonds (distance) C4'-P energy: -25.371
bonds (distance) P-C4' energy: -28.711
flat angles C4'-P-C4' energy: -28.676
flat angles P-C4'-P energy: -18.832
tors. eta vs tors. theta energy: -45.305
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -492.038913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.038913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.604212 (E_RNA)
where:
Base-Base interactions energy: -356.124
where: short stacking energy: -138.831
Base-Backbone interact. energy: -0.002
local terms energy: -136.479180
where:
bonds (distance) C4'-P energy: -24.951
bonds (distance) P-C4' energy: -27.119
flat angles C4'-P-C4' energy: -25.262
flat angles P-C4'-P energy: -20.140
tors. eta vs tors. theta energy: -39.007
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -504.539926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.539926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.533272 (E_RNA)
where:
Base-Base interactions energy: -358.172
where: short stacking energy: -144.727
Base-Backbone interact. energy: -0.068
local terms energy: -147.539385
where:
bonds (distance) C4'-P energy: -27.108
bonds (distance) P-C4' energy: -27.318
flat angles C4'-P-C4' energy: -27.956
flat angles P-C4'-P energy: -17.853
tors. eta vs tors. theta energy: -47.304
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -494.719794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.719794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.758417 (E_RNA)
where:
Base-Base interactions energy: -361.260
where: short stacking energy: -139.648
Base-Backbone interact. energy: -0.139
local terms energy: -134.111939
where:
bonds (distance) C4'-P energy: -17.457
bonds (distance) P-C4' energy: -22.895
flat angles C4'-P-C4' energy: -27.375
flat angles P-C4'-P energy: -19.891
tors. eta vs tors. theta energy: -46.493
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -494.329225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.329225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.113820 (E_RNA)
where:
Base-Base interactions energy: -361.250
where: short stacking energy: -144.063
Base-Backbone interact. energy: -0.010
local terms energy: -134.582965
where:
bonds (distance) C4'-P energy: -17.752
bonds (distance) P-C4' energy: -21.282
flat angles C4'-P-C4' energy: -27.478
flat angles P-C4'-P energy: -20.843
tors. eta vs tors. theta energy: -47.228
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -462.372045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.372045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.138213 (E_RNA)
where:
Base-Base interactions energy: -334.913
where: short stacking energy: -123.491
Base-Backbone interact. energy: -0.643
local terms energy: -127.582295
where:
bonds (distance) C4'-P energy: -21.456
bonds (distance) P-C4' energy: -26.091
flat angles C4'-P-C4' energy: -24.330
flat angles P-C4'-P energy: -14.683
tors. eta vs tors. theta energy: -41.023
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -559.072986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.072986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.393851 (E_RNA)
where:
Base-Base interactions energy: -390.214
where: short stacking energy: -152.587
Base-Backbone interact. energy: -1.149
local terms energy: -168.030790
where:
bonds (distance) C4'-P energy: -28.398
bonds (distance) P-C4' energy: -30.984
flat angles C4'-P-C4' energy: -35.684
flat angles P-C4'-P energy: -23.301
tors. eta vs tors. theta energy: -49.664
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -547.127867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.127867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.843907 (E_RNA)
where:
Base-Base interactions energy: -388.576
where: short stacking energy: -147.220
Base-Backbone interact. energy: -0.008
local terms energy: -159.259609
where:
bonds (distance) C4'-P energy: -32.941
bonds (distance) P-C4' energy: -26.968
flat angles C4'-P-C4' energy: -32.479
flat angles P-C4'-P energy: -18.861
tors. eta vs tors. theta energy: -48.011
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: 3, replica: 9
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -532.693447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.693447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.217962 (E_RNA)
where:
Base-Base interactions energy: -370.266
where: short stacking energy: -145.098
Base-Backbone interact. energy: -0.000
local terms energy: -162.951423
where:
bonds (distance) C4'-P energy: -33.091
bonds (distance) P-C4' energy: -26.794
flat angles C4'-P-C4' energy: -32.405
flat angles P-C4'-P energy: -23.433
tors. eta vs tors. theta energy: -47.228
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: 10
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -525.786585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.786585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.915685 (E_RNA)
where:
Base-Base interactions energy: -364.463
where: short stacking energy: -135.740
Base-Backbone interact. energy: -0.472
local terms energy: -162.167250
where:
bonds (distance) C4'-P energy: -29.468
bonds (distance) P-C4' energy: -27.411
flat angles C4'-P-C4' energy: -32.778
flat angles P-C4'-P energy: -24.110
tors. eta vs tors. theta energy: -48.400
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -519.576496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.576496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.459441 (E_RNA)
where:
Base-Base interactions energy: -371.580
where: short stacking energy: -145.763
Base-Backbone interact. energy: -0.001
local terms energy: -148.879350
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -20.198
flat angles C4'-P-C4' energy: -33.945
flat angles P-C4'-P energy: -21.612
tors. eta vs tors. theta energy: -47.005
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -511.470742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.470742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.965972 (E_RNA)
where:
Base-Base interactions energy: -358.285
where: short stacking energy: -141.718
Base-Backbone interact. energy: -0.339
local terms energy: -153.342094
where:
bonds (distance) C4'-P energy: -28.835
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -28.491
flat angles P-C4'-P energy: -23.741
tors. eta vs tors. theta energy: -43.543
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -497.473820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.473820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.028815 (E_RNA)
where:
Base-Base interactions energy: -349.386
where: short stacking energy: -130.922
Base-Backbone interact. energy: -0.117
local terms energy: -148.912109
where:
bonds (distance) C4'-P energy: -26.753
bonds (distance) P-C4' energy: -30.541
flat angles C4'-P-C4' energy: -29.256
flat angles P-C4'-P energy: -19.306
tors. eta vs tors. theta energy: -43.057
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -482.202608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.202608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.506650 (E_RNA)
where:
Base-Base interactions energy: -350.097
where: short stacking energy: -139.169
Base-Backbone interact. energy: -0.326
local terms energy: -132.720004
where:
bonds (distance) C4'-P energy: -19.943
bonds (distance) P-C4' energy: -25.960
flat angles C4'-P-C4' energy: -27.675
flat angles P-C4'-P energy: -16.791
tors. eta vs tors. theta energy: -42.352
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -481.825274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.825274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.375695 (E_RNA)
where:
Base-Base interactions energy: -350.244
where: short stacking energy: -131.232
Base-Backbone interact. energy: -0.006
local terms energy: -132.125139
where:
bonds (distance) C4'-P energy: -16.315
bonds (distance) P-C4' energy: -22.555
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -15.443
tors. eta vs tors. theta energy: -46.710
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -471.698337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.698337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.118419 (E_RNA)
where:
Base-Base interactions energy: -343.621
where: short stacking energy: -134.209
Base-Backbone interact. energy: -0.014
local terms energy: -128.483132
where:
bonds (distance) C4'-P energy: -15.627
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -25.135
flat angles P-C4'-P energy: -15.891
tors. eta vs tors. theta energy: -43.432
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: 1, replica: 3
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -540.722354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.722354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.977318 (E_RNA)
where:
Base-Base interactions energy: -386.097
where: short stacking energy: -157.668
Base-Backbone interact. energy: -0.002
local terms energy: -154.878063
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -27.456
flat angles C4'-P-C4' energy: -31.598
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -50.774
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: 1
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -548.311886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.311886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.335587 (E_RNA)
where:
Base-Base interactions energy: -386.516
where: short stacking energy: -151.402
Base-Backbone interact. energy: -0.027
local terms energy: -161.792356
where:
bonds (distance) C4'-P energy: -29.266
bonds (distance) P-C4' energy: -27.262
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -21.680
tors. eta vs tors. theta energy: -52.028
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -535.985947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.985947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.535615 (E_RNA)
where:
Base-Base interactions energy: -377.063
where: short stacking energy: -147.131
Base-Backbone interact. energy: -0.002
local terms energy: -159.470673
where:
bonds (distance) C4'-P energy: -26.275
bonds (distance) P-C4' energy: -28.111
flat angles C4'-P-C4' energy: -31.996
flat angles P-C4'-P energy: -25.980
tors. eta vs tors. theta energy: -47.108
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -527.363918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.363918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.770928 (E_RNA)
where:
Base-Base interactions energy: -380.939
where: short stacking energy: -145.932
Base-Backbone interact. energy: -0.179
local terms energy: -146.653638
where:
bonds (distance) C4'-P energy: -18.535
bonds (distance) P-C4' energy: -21.816
flat angles C4'-P-C4' energy: -32.670
flat angles P-C4'-P energy: -25.796
tors. eta vs tors. theta energy: -47.837
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: 7
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -503.897967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.897967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.162430 (E_RNA)
where:
Base-Base interactions energy: -368.526
where: short stacking energy: -140.049
Base-Backbone interact. energy: -0.025
local terms energy: -135.610811
where:
bonds (distance) C4'-P energy: -23.438
bonds (distance) P-C4' energy: -19.803
flat angles C4'-P-C4' energy: -24.873
flat angles P-C4'-P energy: -25.998
tors. eta vs tors. theta energy: -41.499
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: 6, replica: 6
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -515.386968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.386968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.541533 (E_RNA)
where:
Base-Base interactions energy: -361.396
where: short stacking energy: -146.313
Base-Backbone interact. energy: -0.001
local terms energy: -155.451618
where:
bonds (distance) C4'-P energy: -25.907
bonds (distance) P-C4' energy: -29.704
flat angles C4'-P-C4' energy: -30.815
flat angles P-C4'-P energy: -21.079
tors. eta vs tors. theta energy: -47.946
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -501.004722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.004722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.683798 (E_RNA)
where:
Base-Base interactions energy: -358.854
where: short stacking energy: -137.475
Base-Backbone interact. energy: -0.627
local terms energy: -142.594475
where:
bonds (distance) C4'-P energy: -15.584
bonds (distance) P-C4' energy: -29.831
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -18.450
tors. eta vs tors. theta energy: -46.990
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -476.752745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.752745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.897390 (E_RNA)
where:
Base-Base interactions energy: -339.066
where: short stacking energy: -134.721
Base-Backbone interact. energy: -0.012
local terms energy: -138.456924
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -19.313
flat angles C4'-P-C4' energy: -30.212
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -41.708
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -483.827740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.827740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.755753 (E_RNA)
where:
Base-Base interactions energy: -350.523
where: short stacking energy: -138.944
Base-Backbone interact. energy: -0.004
local terms energy: -134.229021
where:
bonds (distance) C4'-P energy: -18.531
bonds (distance) P-C4' energy: -21.560
flat angles C4'-P-C4' energy: -27.842
flat angles P-C4'-P energy: -23.493
tors. eta vs tors. theta energy: -42.803
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: 10, replica: 2
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -481.269708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.269708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.793713 (E_RNA)
where:
Base-Base interactions energy: -349.749
where: short stacking energy: -131.521
Base-Backbone interact. energy: 1.082
local terms energy: -133.126801
where:
bonds (distance) C4'-P energy: -27.634
bonds (distance) P-C4' energy: -21.924
flat angles C4'-P-C4' energy: -24.512
flat angles P-C4'-P energy: -13.493
tors. eta vs tors. theta energy: -45.563
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: 1, replica: 3
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -541.992810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.992810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.159598 (E_RNA)
where:
Base-Base interactions energy: -377.033
where: short stacking energy: -143.045
Base-Backbone interact. energy: -0.010
local terms energy: -165.116806
where:
bonds (distance) C4'-P energy: -30.118
bonds (distance) P-C4' energy: -30.431
flat angles C4'-P-C4' energy: -33.212
flat angles P-C4'-P energy: -20.515
tors. eta vs tors. theta energy: -50.840
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -548.422696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.422696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.545280 (E_RNA)
where:
Base-Base interactions energy: -386.800
where: short stacking energy: -149.537
Base-Backbone interact. energy: -0.012
local terms energy: -161.733236
where:
bonds (distance) C4'-P energy: -25.511
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -34.166
flat angles P-C4'-P energy: -22.473
tors. eta vs tors. theta energy: -50.061
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -534.467205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.467205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.907795 (E_RNA)
where:
Base-Base interactions energy: -380.957
where: short stacking energy: -147.327
Base-Backbone interact. energy: -0.003
local terms energy: -153.947054
where:
bonds (distance) C4'-P energy: -21.252
bonds (distance) P-C4' energy: -29.133
flat angles C4'-P-C4' energy: -28.808
flat angles P-C4'-P energy: -26.199
tors. eta vs tors. theta energy: -48.555
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -521.254521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.254521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.817708 (E_RNA)
where:
Base-Base interactions energy: -367.094
where: short stacking energy: -142.886
Base-Backbone interact. energy: -0.000
local terms energy: -154.723320
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -32.150
flat angles P-C4'-P energy: -25.061
tors. eta vs tors. theta energy: -46.761
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: 5, replica: 9
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -514.426736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.426736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.585747 (E_RNA)
where:
Base-Base interactions energy: -374.610
where: short stacking energy: -145.657
Base-Backbone interact. energy: -0.631
local terms energy: -139.344516
where:
bonds (distance) C4'-P energy: -21.144
bonds (distance) P-C4' energy: -21.811
flat angles C4'-P-C4' energy: -29.088
flat angles P-C4'-P energy: -21.762
tors. eta vs tors. theta energy: -45.539
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: 6
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -516.690258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.690258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.438249 (E_RNA)
where:
Base-Base interactions energy: -364.140
where: short stacking energy: -143.123
Base-Backbone interact. energy: -0.134
local terms energy: -153.731697
where:
bonds (distance) C4'-P energy: -30.880
bonds (distance) P-C4' energy: -24.363
flat angles C4'-P-C4' energy: -30.413
flat angles P-C4'-P energy: -22.177
tors. eta vs tors. theta energy: -45.899
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -499.621403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.621403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.125497 (E_RNA)
where:
Base-Base interactions energy: -354.926
where: short stacking energy: -141.474
Base-Backbone interact. energy: -0.268
local terms energy: -144.930780
where:
bonds (distance) C4'-P energy: -23.441
bonds (distance) P-C4' energy: -26.587
flat angles C4'-P-C4' energy: -27.349
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -44.877
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -479.145309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.145309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.303712 (E_RNA)
where:
Base-Base interactions energy: -337.048
where: short stacking energy: -127.072
Base-Backbone interact. energy: -0.130
local terms energy: -143.125495
where:
bonds (distance) C4'-P energy: -19.407
bonds (distance) P-C4' energy: -29.860
flat angles C4'-P-C4' energy: -29.217
flat angles P-C4'-P energy: -22.397
tors. eta vs tors. theta energy: -42.244
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -474.560412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.560412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.326354 (E_RNA)
where:
Base-Base interactions energy: -333.026
where: short stacking energy: -124.418
Base-Backbone interact. energy: -0.003
local terms energy: -142.297802
where:
bonds (distance) C4'-P energy: -30.130
bonds (distance) P-C4' energy: -20.708
flat angles C4'-P-C4' energy: -28.554
flat angles P-C4'-P energy: -19.210
tors. eta vs tors. theta energy: -43.695
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -466.253375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.253375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.568724 (E_RNA)
where:
Base-Base interactions energy: -342.488
where: short stacking energy: -128.008
Base-Backbone interact. energy: 4.628
local terms energy: -128.833921
where:
bonds (distance) C4'-P energy: -23.935
bonds (distance) P-C4' energy: -23.824
flat angles C4'-P-C4' energy: -21.274
flat angles P-C4'-P energy: -19.097
tors. eta vs tors. theta energy: -40.703
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -553.978792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.978792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.392763 (E_RNA)
where:
Base-Base interactions energy: -389.793
where: short stacking energy: -152.729
Base-Backbone interact. energy: -0.222
local terms energy: -164.519250
where:
bonds (distance) C4'-P energy: -28.259
bonds (distance) P-C4' energy: -28.288
flat angles C4'-P-C4' energy: -35.776
flat angles P-C4'-P energy: -23.306
tors. eta vs tors. theta energy: -48.890
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -537.114132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.114132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.326850 (E_RNA)
where:
Base-Base interactions energy: -377.565
where: short stacking energy: -148.890
Base-Backbone interact. energy: -0.062
local terms energy: -159.699996
where:
bonds (distance) C4'-P energy: -24.830
bonds (distance) P-C4' energy: -30.144
flat angles C4'-P-C4' energy: -32.667
flat angles P-C4'-P energy: -25.162
tors. eta vs tors. theta energy: -46.897
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: 7
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -524.311946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.311946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.495163 (E_RNA)
where:
Base-Base interactions energy: -366.350
where: short stacking energy: -137.224
Base-Backbone interact. energy: -0.001
local terms energy: -158.144474
where:
bonds (distance) C4'-P energy: -28.980
bonds (distance) P-C4' energy: -34.235
flat angles C4'-P-C4' energy: -26.415
flat angles P-C4'-P energy: -23.468
tors. eta vs tors. theta energy: -45.045
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: 10
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -513.430631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.430631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.697630 (E_RNA)
where:
Base-Base interactions energy: -359.365
where: short stacking energy: -137.549
Base-Backbone interact. energy: 0.535
local terms energy: -154.988007
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -34.189
flat angles C4'-P-C4' energy: -30.434
flat angles P-C4'-P energy: -18.537
tors. eta vs tors. theta energy: -43.738
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -523.128695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.128695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.421712 (E_RNA)
where:
Base-Base interactions energy: -365.250
where: short stacking energy: -139.483
Base-Backbone interact. energy: -0.005
local terms energy: -158.166433
where:
bonds (distance) C4'-P energy: -28.433
bonds (distance) P-C4' energy: -22.228
flat angles C4'-P-C4' energy: -32.611
flat angles P-C4'-P energy: -24.759
tors. eta vs tors. theta energy: -50.135
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: 6
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -509.814268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.814268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.509781 (E_RNA)
where:
Base-Base interactions energy: -363.979
where: short stacking energy: -140.991
Base-Backbone interact. energy: -0.736
local terms energy: -145.794907
where:
bonds (distance) C4'-P energy: -28.327
bonds (distance) P-C4' energy: -28.437
flat angles C4'-P-C4' energy: -25.431
flat angles P-C4'-P energy: -17.366
tors. eta vs tors. theta energy: -46.233
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: 7, replica: 4
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -495.661017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.661017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.545600 (E_RNA)
where:
Base-Base interactions energy: -353.614
where: short stacking energy: -141.250
Base-Backbone interact. energy: -0.003
local terms energy: -143.118360
where:
bonds (distance) C4'-P energy: -22.119
bonds (distance) P-C4' energy: -26.746
flat angles C4'-P-C4' energy: -25.511
flat angles P-C4'-P energy: -24.298
tors. eta vs tors. theta energy: -44.444
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -494.152921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.152921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.344856 (E_RNA)
where:
Base-Base interactions energy: -360.270
where: short stacking energy: -131.014
Base-Backbone interact. energy: -0.001
local terms energy: -134.437533
where:
bonds (distance) C4'-P energy: -24.751
bonds (distance) P-C4' energy: -25.934
flat angles C4'-P-C4' energy: -24.924
flat angles P-C4'-P energy: -14.163
tors. eta vs tors. theta energy: -44.665
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -475.053383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.053383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.745655 (E_RNA)
where:
Base-Base interactions energy: -335.132
where: short stacking energy: -126.433
Base-Backbone interact. energy: -0.009
local terms energy: -140.604983
where:
bonds (distance) C4'-P energy: -22.864
bonds (distance) P-C4' energy: -30.801
flat angles C4'-P-C4' energy: -30.686
flat angles P-C4'-P energy: -13.600
tors. eta vs tors. theta energy: -42.654
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: 10, replica: 2
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -470.375942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.375942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.319377 (E_RNA)
where:
Base-Base interactions energy: -335.974
where: short stacking energy: -129.855
Base-Backbone interact. energy: 0.129
local terms energy: -135.473952
where:
bonds (distance) C4'-P energy: -23.742
bonds (distance) P-C4' energy: -27.378
flat angles C4'-P-C4' energy: -24.766
flat angles P-C4'-P energy: -13.447
tors. eta vs tors. theta energy: -46.141
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -553.457676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.457676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.583155 (E_RNA)
where:
Base-Base interactions energy: -392.198
where: short stacking energy: -156.339
Base-Backbone interact. energy: -0.006
local terms energy: -161.749998
where:
bonds (distance) C4'-P energy: -22.455
bonds (distance) P-C4' energy: -31.389
flat angles C4'-P-C4' energy: -34.123
flat angles P-C4'-P energy: -24.629
tors. eta vs tors. theta energy: -49.153
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -536.284682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.284682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.533584 (E_RNA)
where:
Base-Base interactions energy: -371.552
where: short stacking energy: -150.521
Base-Backbone interact. energy: -0.301
local terms energy: -164.681000
where:
bonds (distance) C4'-P energy: -23.014
bonds (distance) P-C4' energy: -33.429
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -29.290
tors. eta vs tors. theta energy: -48.026
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -522.071396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.071396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.168813 (E_RNA)
where:
Base-Base interactions energy: -366.488
where: short stacking energy: -144.071
Base-Backbone interact. energy: -0.143
local terms energy: -155.538316
where:
bonds (distance) C4'-P energy: -26.029
bonds (distance) P-C4' energy: -26.033
flat angles C4'-P-C4' energy: -30.504
flat angles P-C4'-P energy: -27.547
tors. eta vs tors. theta energy: -45.426
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: 9
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -535.386468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.386468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.593848 (E_RNA)
where:
Base-Base interactions energy: -378.409
where: short stacking energy: -144.493
Base-Backbone interact. energy: -0.025
local terms energy: -157.159932
where:
bonds (distance) C4'-P energy: -30.227
bonds (distance) P-C4' energy: -26.275
flat angles C4'-P-C4' energy: -30.685
flat angles P-C4'-P energy: -22.873
tors. eta vs tors. theta energy: -47.101
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: 10
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -506.495050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.495050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.781025 (E_RNA)
where:
Base-Base interactions energy: -362.144
where: short stacking energy: -137.867
Base-Backbone interact. energy: -0.002
local terms energy: -144.634639
where:
bonds (distance) C4'-P energy: -18.596
bonds (distance) P-C4' energy: -28.073
flat angles C4'-P-C4' energy: -27.803
flat angles P-C4'-P energy: -24.198
tors. eta vs tors. theta energy: -45.965
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: 4
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -514.572014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.572014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.442372 (E_RNA)
where:
Base-Base interactions energy: -358.334
where: short stacking energy: -146.781
Base-Backbone interact. energy: -0.007
local terms energy: -157.280491
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -27.769
flat angles C4'-P-C4' energy: -31.373
flat angles P-C4'-P energy: -22.420
tors. eta vs tors. theta energy: -48.427
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -492.836402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.836402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.519966 (E_RNA)
where:
Base-Base interactions energy: -344.898
where: short stacking energy: -128.489
Base-Backbone interact. energy: -0.025
local terms energy: -148.596296
where:
bonds (distance) C4'-P energy: -23.947
bonds (distance) P-C4' energy: -28.289
flat angles C4'-P-C4' energy: -32.980
flat angles P-C4'-P energy: -22.585
tors. eta vs tors. theta energy: -40.795
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: 8, replica: 8
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -489.110813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.110813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.128690 (E_RNA)
where:
Base-Base interactions energy: -352.526
where: short stacking energy: -139.368
Base-Backbone interact. energy: -0.583
local terms energy: -138.102617
where:
bonds (distance) C4'-P energy: -18.266
bonds (distance) P-C4' energy: -23.455
flat angles C4'-P-C4' energy: -27.659
flat angles P-C4'-P energy: -21.172
tors. eta vs tors. theta energy: -47.551
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -496.419954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.419954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.729783 (E_RNA)
where:
Base-Base interactions energy: -357.346
where: short stacking energy: -139.990
Base-Backbone interact. energy: -0.034
local terms energy: -139.350240
where:
bonds (distance) C4'-P energy: -19.432
bonds (distance) P-C4' energy: -27.577
flat angles C4'-P-C4' energy: -23.246
flat angles P-C4'-P energy: -21.478
tors. eta vs tors. theta energy: -47.617
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: 2
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -462.232334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.232334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.592892 (E_RNA)
where:
Base-Base interactions energy: -326.447
where: short stacking energy: -123.746
Base-Backbone interact. energy: -0.232
local terms energy: -135.913642
where:
bonds (distance) C4'-P energy: -22.761
bonds (distance) P-C4' energy: -25.183
flat angles C4'-P-C4' energy: -28.189
flat angles P-C4'-P energy: -19.660
tors. eta vs tors. theta energy: -40.121
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -554.119353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.119353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.226776 (E_RNA)
where:
Base-Base interactions energy: -395.145
where: short stacking energy: -159.987
Base-Backbone interact. energy: -0.001
local terms energy: -161.480347
where:
bonds (distance) C4'-P energy: -24.720
bonds (distance) P-C4' energy: -23.166
flat angles C4'-P-C4' energy: -34.899
flat angles P-C4'-P energy: -27.794
tors. eta vs tors. theta energy: -50.903
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -548.674914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.674914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.938914 (E_RNA)
where:
Base-Base interactions energy: -395.674
where: short stacking energy: -154.174
Base-Backbone interact. energy: -0.001
local terms energy: -153.263505
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -25.898
flat angles C4'-P-C4' energy: -29.977
flat angles P-C4'-P energy: -22.005
tors. eta vs tors. theta energy: -49.687
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -524.640627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.640627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.263792 (E_RNA)
where:
Base-Base interactions energy: -378.159
where: short stacking energy: -147.024
Base-Backbone interact. energy: -0.002
local terms energy: -149.151941
where:
bonds (distance) C4'-P energy: -28.296
bonds (distance) P-C4' energy: -27.027
flat angles C4'-P-C4' energy: -25.010
flat angles P-C4'-P energy: -22.795
tors. eta vs tors. theta energy: -46.024
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -532.264416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.264416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.316248 (E_RNA)
where:
Base-Base interactions energy: -383.177
where: short stacking energy: -144.906
Base-Backbone interact. energy: -0.054
local terms energy: -149.085737
where:
bonds (distance) C4'-P energy: -25.734
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -26.809
flat angles P-C4'-P energy: -22.648
tors. eta vs tors. theta energy: -44.509
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: 5, replica: 4
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -517.151348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.151348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.489884 (E_RNA)
where:
Base-Base interactions energy: -368.727
where: short stacking energy: -137.441
Base-Backbone interact. energy: -0.004
local terms energy: -151.261442
where:
bonds (distance) C4'-P energy: -25.556
bonds (distance) P-C4' energy: -22.803
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -22.042
tors. eta vs tors. theta energy: -51.476
Dist. restrs. and SS energy: 2.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -509.251098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.251098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.365832 (E_RNA)
where:
Base-Base interactions energy: -371.617
where: short stacking energy: -143.045
Base-Backbone interact. energy: -0.405
local terms energy: -137.344360
where:
bonds (distance) C4'-P energy: -24.851
bonds (distance) P-C4' energy: -16.661
flat angles C4'-P-C4' energy: -31.685
flat angles P-C4'-P energy: -17.649
tors. eta vs tors. theta energy: -46.498
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: 7, replica: 6
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -496.170285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.170285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.517580 (E_RNA)
where:
Base-Base interactions energy: -355.358
where: short stacking energy: -135.898
Base-Backbone interact. energy: -0.007
local terms energy: -141.305849
where:
bonds (distance) C4'-P energy: -23.346
bonds (distance) P-C4' energy: -21.599
flat angles C4'-P-C4' energy: -29.424
flat angles P-C4'-P energy: -23.791
tors. eta vs tors. theta energy: -43.145
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -488.046385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.046385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.384343 (E_RNA)
where:
Base-Base interactions energy: -345.325
where: short stacking energy: -129.645
Base-Backbone interact. energy: -0.001
local terms energy: -143.058436
where:
bonds (distance) C4'-P energy: -23.515
bonds (distance) P-C4' energy: -27.771
flat angles C4'-P-C4' energy: -32.314
flat angles P-C4'-P energy: -14.178
tors. eta vs tors. theta energy: -45.281
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: 9, replica: 2
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -468.717788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.717788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.071135 (E_RNA)
where:
Base-Base interactions energy: -339.556
where: short stacking energy: -133.814
Base-Backbone interact. energy: -0.058
local terms energy: -129.457182
where:
bonds (distance) C4'-P energy: -21.987
bonds (distance) P-C4' energy: -22.963
flat angles C4'-P-C4' energy: -28.261
flat angles P-C4'-P energy: -14.029
tors. eta vs tors. theta energy: -42.216
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -473.229980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.229980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.737268 (E_RNA)
where:
Base-Base interactions energy: -348.948
where: short stacking energy: -129.092
Base-Backbone interact. energy: -0.003
local terms energy: -124.785969
where:
bonds (distance) C4'-P energy: -23.117
bonds (distance) P-C4' energy: -15.673
flat angles C4'-P-C4' energy: -28.173
flat angles P-C4'-P energy: -13.477
tors. eta vs tors. theta energy: -44.345
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: 1
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -554.876865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.876865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.774051 (E_RNA)
where:
Base-Base interactions energy: -385.598
where: short stacking energy: -152.713
Base-Backbone interact. energy: -0.004
local terms energy: -170.172328
where:
bonds (distance) C4'-P energy: -30.198
bonds (distance) P-C4' energy: -29.852
flat angles C4'-P-C4' energy: -32.929
flat angles P-C4'-P energy: -25.824
tors. eta vs tors. theta energy: -51.371
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: 2, replica: 3
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -548.731265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.731265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.940157 (E_RNA)
where:
Base-Base interactions energy: -385.117
where: short stacking energy: -152.777
Base-Backbone interact. energy: -0.239
local terms energy: -163.584131
where:
bonds (distance) C4'-P energy: -29.886
bonds (distance) P-C4' energy: -28.966
flat angles C4'-P-C4' energy: -31.495
flat angles P-C4'-P energy: -24.879
tors. eta vs tors. theta energy: -48.358
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -533.073946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.073946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.909184 (E_RNA)
where:
Base-Base interactions energy: -382.281
where: short stacking energy: -144.991
Base-Backbone interact. energy: -0.003
local terms energy: -151.754603
where:
bonds (distance) C4'-P energy: -22.519
bonds (distance) P-C4' energy: -26.742
flat angles C4'-P-C4' energy: -30.836
flat angles P-C4'-P energy: -25.069
tors. eta vs tors. theta energy: -46.589
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -520.026335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.026335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.680235 (E_RNA)
where:
Base-Base interactions energy: -373.929
where: short stacking energy: -145.127
Base-Backbone interact. energy: -0.009
local terms energy: -146.742253
where:
bonds (distance) C4'-P energy: -26.596
bonds (distance) P-C4' energy: -28.232
flat angles C4'-P-C4' energy: -25.429
flat angles P-C4'-P energy: -19.383
tors. eta vs tors. theta energy: -47.103
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -510.694086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.694086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.780775 (E_RNA)
where:
Base-Base interactions energy: -358.687
where: short stacking energy: -138.573
Base-Backbone interact. energy: -0.022
local terms energy: -153.434858
where:
bonds (distance) C4'-P energy: -23.938
bonds (distance) P-C4' energy: -25.026
flat angles C4'-P-C4' energy: -31.264
flat angles P-C4'-P energy: -24.624
tors. eta vs tors. theta energy: -48.583
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -508.717245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.717245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.869585 (E_RNA)
where:
Base-Base interactions energy: -364.271
where: short stacking energy: -139.434
Base-Backbone interact. energy: -0.344
local terms energy: -144.254259
where:
bonds (distance) C4'-P energy: -23.584
bonds (distance) P-C4' energy: -25.136
flat angles C4'-P-C4' energy: -29.606
flat angles P-C4'-P energy: -20.160
tors. eta vs tors. theta energy: -45.769
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -508.381642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.381642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.675499 (E_RNA)
where:
Base-Base interactions energy: -367.763
where: short stacking energy: -141.847
Base-Backbone interact. energy: -0.054
local terms energy: -140.857800
where:
bonds (distance) C4'-P energy: -21.632
bonds (distance) P-C4' energy: -27.534
flat angles C4'-P-C4' energy: -26.272
flat angles P-C4'-P energy: -21.339
tors. eta vs tors. theta energy: -44.081
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -471.586299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.586299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.144634 (E_RNA)
where:
Base-Base interactions energy: -340.133
where: short stacking energy: -128.975
Base-Backbone interact. energy: -0.009
local terms energy: -132.483238
where:
bonds (distance) C4'-P energy: -27.947
bonds (distance) P-C4' energy: -20.482
flat angles C4'-P-C4' energy: -26.756
flat angles P-C4'-P energy: -14.223
tors. eta vs tors. theta energy: -43.075
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -461.211416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.211416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.836384 (E_RNA)
where:
Base-Base interactions energy: -342.083
where: short stacking energy: -129.768
Base-Backbone interact. energy: -0.068
local terms energy: -119.685174
where:
bonds (distance) C4'-P energy: -24.186
bonds (distance) P-C4' energy: -15.916
flat angles C4'-P-C4' energy: -18.317
flat angles P-C4'-P energy: -20.210
tors. eta vs tors. theta energy: -41.055
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -468.472982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.472982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.773163 (E_RNA)
where:
Base-Base interactions energy: -341.476
where: short stacking energy: -128.707
Base-Backbone interact. energy: -0.230
local terms energy: -127.066973
where:
bonds (distance) C4'-P energy: -19.464
bonds (distance) P-C4' energy: -16.446
flat angles C4'-P-C4' energy: -28.561
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -40.797
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: 196
Temperature: 0.900000
Total energy: -549.474337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.474337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.907940 (E_RNA)
where:
Base-Base interactions energy: -388.925
where: short stacking energy: -150.573
Base-Backbone interact. energy: -0.001
local terms energy: -160.982493
where:
bonds (distance) C4'-P energy: -26.443
bonds (distance) P-C4' energy: -26.329
flat angles C4'-P-C4' energy: -35.040
flat angles P-C4'-P energy: -23.106
tors. eta vs tors. theta energy: -50.065
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: 2, replica: 3
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -541.323674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.323674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.065468 (E_RNA)
where:
Base-Base interactions energy: -386.044
where: short stacking energy: -154.270
Base-Backbone interact. energy: -0.053
local terms energy: -155.968589
where:
bonds (distance) C4'-P energy: -27.622
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -32.023
flat angles P-C4'-P energy: -20.338
tors. eta vs tors. theta energy: -48.207
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -531.816669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.816669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.280601 (E_RNA)
where:
Base-Base interactions energy: -383.844
where: short stacking energy: -152.121
Base-Backbone interact. energy: -0.016
local terms energy: -148.420144
where:
bonds (distance) C4'-P energy: -26.184
bonds (distance) P-C4' energy: -22.876
flat angles C4'-P-C4' energy: -29.057
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -47.712
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -532.096427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.096427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.799011 (E_RNA)
where:
Base-Base interactions energy: -383.511
where: short stacking energy: -148.619
Base-Backbone interact. energy: -0.166
local terms energy: -149.121744
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -28.192
flat angles C4'-P-C4' energy: -33.336
flat angles P-C4'-P energy: -20.067
tors. eta vs tors. theta energy: -46.591
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: 5, replica: 4
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -532.468180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.468180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.821871 (E_RNA)
where:
Base-Base interactions energy: -377.333
where: short stacking energy: -148.732
Base-Backbone interact. energy: -0.010
local terms energy: -155.479479
where:
bonds (distance) C4'-P energy: -29.054
bonds (distance) P-C4' energy: -23.119
flat angles C4'-P-C4' energy: -30.900
flat angles P-C4'-P energy: -23.864
tors. eta vs tors. theta energy: -48.542
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: 10
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -512.808130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.808130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.260024 (E_RNA)
where:
Base-Base interactions energy: -362.611
where: short stacking energy: -139.848
Base-Backbone interact. energy: -0.021
local terms energy: -150.628434
where:
bonds (distance) C4'-P energy: -23.414
bonds (distance) P-C4' energy: -25.651
flat angles C4'-P-C4' energy: -32.031
flat angles P-C4'-P energy: -23.989
tors. eta vs tors. theta energy: -45.545
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: 7, replica: 6
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -508.222724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.222724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.749095 (E_RNA)
where:
Base-Base interactions energy: -366.953
where: short stacking energy: -144.517
Base-Backbone interact. energy: -0.001
local terms energy: -141.795327
where:
bonds (distance) C4'-P energy: -24.577
bonds (distance) P-C4' energy: -25.410
flat angles C4'-P-C4' energy: -23.994
flat angles P-C4'-P energy: -20.141
tors. eta vs tors. theta energy: -47.673
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: 8
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -485.753887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.753887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.146141 (E_RNA)
where:
Base-Base interactions energy: -360.121
where: short stacking energy: -132.815
Base-Backbone interact. energy: -0.011
local terms energy: -126.079785
where:
bonds (distance) C4'-P energy: -20.699
bonds (distance) P-C4' energy: -18.953
flat angles C4'-P-C4' energy: -25.236
flat angles P-C4'-P energy: -18.037
tors. eta vs tors. theta energy: -43.155
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -469.235214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.235214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.712295 (E_RNA)
where:
Base-Base interactions energy: -335.658
where: short stacking energy: -126.326
Base-Backbone interact. energy: -0.001
local terms energy: -134.249579
where:
bonds (distance) C4'-P energy: -29.328
bonds (distance) P-C4' energy: -19.726
flat angles C4'-P-C4' energy: -26.452
flat angles P-C4'-P energy: -16.772
tors. eta vs tors. theta energy: -41.972
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -452.521720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.521720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.769585 (E_RNA)
where:
Base-Base interactions energy: -343.015
where: short stacking energy: -127.026
Base-Backbone interact. energy: -0.114
local terms energy: -109.640866
where:
bonds (distance) C4'-P energy: -17.529
bonds (distance) P-C4' energy: -13.177
flat angles C4'-P-C4' energy: -27.321
flat angles P-C4'-P energy: -14.499
tors. eta vs tors. theta energy: -37.116
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: 1, replica: 1
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -557.236251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.236251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.385437 (E_RNA)
where:
Base-Base interactions energy: -393.073
where: short stacking energy: -149.221
Base-Backbone interact. energy: -0.008
local terms energy: -164.304800
where:
bonds (distance) C4'-P energy: -26.417
bonds (distance) P-C4' energy: -32.484
flat angles C4'-P-C4' energy: -31.670
flat angles P-C4'-P energy: -27.637
tors. eta vs tors. theta energy: -46.096
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -537.055596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.055596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.054565 (E_RNA)
where:
Base-Base interactions energy: -388.749
where: short stacking energy: -152.544
Base-Backbone interact. energy: -0.045
local terms energy: -149.260668
where:
bonds (distance) C4'-P energy: -22.129
bonds (distance) P-C4' energy: -26.415
flat angles C4'-P-C4' energy: -30.860
flat angles P-C4'-P energy: -17.728
tors. eta vs tors. theta energy: -52.129
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: 3, replica: 9
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -533.151126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.151126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.417080 (E_RNA)
where:
Base-Base interactions energy: -375.293
where: short stacking energy: -148.445
Base-Backbone interact. energy: -0.044
local terms energy: -158.080396
where:
bonds (distance) C4'-P energy: -26.429
bonds (distance) P-C4' energy: -27.064
flat angles C4'-P-C4' energy: -31.299
flat angles P-C4'-P energy: -24.248
tors. eta vs tors. theta energy: -49.039
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: 4
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -534.907248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.907248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.398027 (E_RNA)
where:
Base-Base interactions energy: -384.612
where: short stacking energy: -149.358
Base-Backbone interact. energy: -0.009
local terms energy: -150.776822
where:
bonds (distance) C4'-P energy: -24.547
bonds (distance) P-C4' energy: -23.537
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -21.050
tors. eta vs tors. theta energy: -50.152
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: 7
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -512.124465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.124465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.351298 (E_RNA)
where:
Base-Base interactions energy: -380.825
where: short stacking energy: -149.009
Base-Backbone interact. energy: 1.963
local terms energy: -133.489124
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -14.157
flat angles C4'-P-C4' energy: -26.469
flat angles P-C4'-P energy: -20.801
tors. eta vs tors. theta energy: -45.770
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: 6
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -511.401444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.401444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.896405 (E_RNA)
where:
Base-Base interactions energy: -369.218
where: short stacking energy: -142.110
Base-Backbone interact. energy: -0.044
local terms energy: -142.657311
where:
bonds (distance) C4'-P energy: -28.075
bonds (distance) P-C4' energy: -22.731
flat angles C4'-P-C4' energy: -28.583
flat angles P-C4'-P energy: -18.700
tors. eta vs tors. theta energy: -44.568
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -500.860047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.860047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.087071 (E_RNA)
where:
Base-Base interactions energy: -356.941
where: short stacking energy: -134.141
Base-Backbone interact. energy: -0.085
local terms energy: -144.173859
where:
bonds (distance) C4'-P energy: -23.683
bonds (distance) P-C4' energy: -29.470
flat angles C4'-P-C4' energy: -29.271
flat angles P-C4'-P energy: -17.501
tors. eta vs tors. theta energy: -44.249
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -491.434120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.434120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.898333 (E_RNA)
where:
Base-Base interactions energy: -349.821
where: short stacking energy: -133.884
Base-Backbone interact. energy: 0.119
local terms energy: -142.195892
where:
bonds (distance) C4'-P energy: -17.399
bonds (distance) P-C4' energy: -27.254
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -20.283
tors. eta vs tors. theta energy: -45.169
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: 9, replica: 5
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -458.592525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.592525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.924053 (E_RNA)
where:
Base-Base interactions energy: -348.571
where: short stacking energy: -131.876
Base-Backbone interact. energy: -0.026
local terms energy: -110.481375
where:
bonds (distance) C4'-P energy: -9.187
bonds (distance) P-C4' energy: -19.630
flat angles C4'-P-C4' energy: -27.659
flat angles P-C4'-P energy: -12.824
tors. eta vs tors. theta energy: -41.182
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -434.900132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.900132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.315621 (E_RNA)
where:
Base-Base interactions energy: -329.342
where: short stacking energy: -121.320
Base-Backbone interact. energy: 0.952
local terms energy: -106.925850
where:
bonds (distance) C4'-P energy: -14.347
bonds (distance) P-C4' energy: -26.072
flat angles C4'-P-C4' energy: -11.965
flat angles P-C4'-P energy: -15.067
tors. eta vs tors. theta energy: -39.474
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: 1
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -546.913623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.913623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.322943 (E_RNA)
where:
Base-Base interactions energy: -382.263
where: short stacking energy: -149.807
Base-Backbone interact. energy: -0.157
local terms energy: -166.945260
where:
bonds (distance) C4'-P energy: -28.604
bonds (distance) P-C4' energy: -32.068
flat angles C4'-P-C4' energy: -33.582
flat angles P-C4'-P energy: -24.724
tors. eta vs tors. theta energy: -47.968
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -542.052219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.052219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.348116 (E_RNA)
where:
Base-Base interactions energy: -377.372
where: short stacking energy: -148.218
Base-Backbone interact. energy: -0.184
local terms energy: -164.791895
where:
bonds (distance) C4'-P energy: -29.237
bonds (distance) P-C4' energy: -28.941
flat angles C4'-P-C4' energy: -33.466
flat angles P-C4'-P energy: -24.464
tors. eta vs tors. theta energy: -48.684
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -531.699573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.699573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.845240 (E_RNA)
where:
Base-Base interactions energy: -385.005
where: short stacking energy: -149.600
Base-Backbone interact. energy: -0.007
local terms energy: -147.395928
where:
bonds (distance) C4'-P energy: -21.659
bonds (distance) P-C4' energy: -29.969
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -19.743
tors. eta vs tors. theta energy: -45.188
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -525.509089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.509089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.045419 (E_RNA)
where:
Base-Base interactions energy: -361.566
where: short stacking energy: -149.427
Base-Backbone interact. energy: -0.004
local terms energy: -164.474727
where:
bonds (distance) C4'-P energy: -26.534
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -30.405
flat angles P-C4'-P energy: -27.204
tors. eta vs tors. theta energy: -51.629
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: 6
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -512.453324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.453324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.690592 (E_RNA)
where:
Base-Base interactions energy: -378.781
where: short stacking energy: -148.350
Base-Backbone interact. energy: -0.004
local terms energy: -134.860845
where:
bonds (distance) C4'-P energy: -11.198
bonds (distance) P-C4' energy: -25.862
flat angles C4'-P-C4' energy: -35.275
flat angles P-C4'-P energy: -19.665
tors. eta vs tors. theta energy: -42.862
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -503.677143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.677143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.315358 (E_RNA)
where:
Base-Base interactions energy: -351.898
where: short stacking energy: -130.292
Base-Backbone interact. energy: 0.613
local terms energy: -153.029673
where:
bonds (distance) C4'-P energy: -26.662
bonds (distance) P-C4' energy: -28.489
flat angles C4'-P-C4' energy: -31.164
flat angles P-C4'-P energy: -20.875
tors. eta vs tors. theta energy: -45.839
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: 7, replica: 8
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -494.289470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.289470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.791199 (E_RNA)
where:
Base-Base interactions energy: -362.991
where: short stacking energy: -144.774
Base-Backbone interact. energy: 0.159
local terms energy: -132.739483
where:
bonds (distance) C4'-P energy: -15.512
bonds (distance) P-C4' energy: -27.572
flat angles C4'-P-C4' energy: -27.538
flat angles P-C4'-P energy: -14.328
tors. eta vs tors. theta energy: -47.791
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -497.850209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.850209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.038805 (E_RNA)
where:
Base-Base interactions energy: -355.331
where: short stacking energy: -137.233
Base-Backbone interact. energy: -0.050
local terms energy: -142.658020
where:
bonds (distance) C4'-P energy: -26.411
bonds (distance) P-C4' energy: -23.266
flat angles C4'-P-C4' energy: -32.994
flat angles P-C4'-P energy: -16.433
tors. eta vs tors. theta energy: -43.554
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -455.554642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.554642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.970034 (E_RNA)
where:
Base-Base interactions energy: -326.522
where: short stacking energy: -118.681
Base-Backbone interact. energy: -0.133
local terms energy: -131.741198
where:
bonds (distance) C4'-P energy: -28.565
bonds (distance) P-C4' energy: -21.125
flat angles C4'-P-C4' energy: -25.064
flat angles P-C4'-P energy: -18.383
tors. eta vs tors. theta energy: -38.605
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -461.486568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.486568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.590378 (E_RNA)
where:
Base-Base interactions energy: -330.832
where: short stacking energy: -122.684
Base-Backbone interact. energy: -0.123
local terms energy: -132.634844
where:
bonds (distance) C4'-P energy: -20.534
bonds (distance) P-C4' energy: -29.434
flat angles C4'-P-C4' energy: -30.284
flat angles P-C4'-P energy: -12.761
tors. eta vs tors. theta energy: -39.622
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -551.102711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.102711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.401169 (E_RNA)
where:
Base-Base interactions energy: -384.104
where: short stacking energy: -151.400
Base-Backbone interact. energy: -0.279
local terms energy: -167.017330
where:
bonds (distance) C4'-P energy: -32.904
bonds (distance) P-C4' energy: -25.793
flat angles C4'-P-C4' energy: -32.181
flat angles P-C4'-P energy: -25.646
tors. eta vs tors. theta energy: -50.492
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: 3
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -544.193641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.193641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.233868 (E_RNA)
where:
Base-Base interactions energy: -382.426
where: short stacking energy: -147.558
Base-Backbone interact. energy: -0.001
local terms energy: -161.807058
where:
bonds (distance) C4'-P energy: -31.916
bonds (distance) P-C4' energy: -25.095
flat angles C4'-P-C4' energy: -34.343
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -47.285
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: 4
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -517.196282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.196282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.348801 (E_RNA)
where:
Base-Base interactions energy: -366.605
where: short stacking energy: -139.830
Base-Backbone interact. energy: -0.008
local terms energy: -150.736079
where:
bonds (distance) C4'-P energy: -26.732
bonds (distance) P-C4' energy: -26.868
flat angles C4'-P-C4' energy: -32.847
flat angles P-C4'-P energy: -20.490
tors. eta vs tors. theta energy: -43.799
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -535.402372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.402372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.775301 (E_RNA)
where:
Base-Base interactions energy: -373.403
where: short stacking energy: -142.433
Base-Backbone interact. energy: -0.321
local terms energy: -162.051828
where:
bonds (distance) C4'-P energy: -29.761
bonds (distance) P-C4' energy: -27.643
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -24.382
tors. eta vs tors. theta energy: -47.712
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: 9
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -533.232116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.232116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.417612 (E_RNA)
where:
Base-Base interactions energy: -377.588
where: short stacking energy: -140.572
Base-Backbone interact. energy: -0.006
local terms energy: -156.270859
where:
bonds (distance) C4'-P energy: -24.459
bonds (distance) P-C4' energy: -29.549
flat angles C4'-P-C4' energy: -33.240
flat angles P-C4'-P energy: -19.977
tors. eta vs tors. theta energy: -49.046
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -516.320257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.320257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.683404 (E_RNA)
where:
Base-Base interactions energy: -364.257
where: short stacking energy: -139.818
Base-Backbone interact. energy: -0.484
local terms energy: -151.942601
where:
bonds (distance) C4'-P energy: -25.403
bonds (distance) P-C4' energy: -25.403
flat angles C4'-P-C4' energy: -31.633
flat angles P-C4'-P energy: -22.345
tors. eta vs tors. theta energy: -47.159
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: 7, replica: 8
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -497.034841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.034841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.828632 (E_RNA)
where:
Base-Base interactions energy: -359.865
where: short stacking energy: -141.708
Base-Backbone interact. energy: -0.076
local terms energy: -138.887614
where:
bonds (distance) C4'-P energy: -17.380
bonds (distance) P-C4' energy: -26.165
flat angles C4'-P-C4' energy: -27.098
flat angles P-C4'-P energy: -21.513
tors. eta vs tors. theta energy: -46.732
Dist. restrs. and SS energy: 1.794 (S_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: 199
Temperature: 1.250000
Total energy: -490.957411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.957411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.236567 (E_RNA)
where:
Base-Base interactions energy: -348.443
where: short stacking energy: -131.240
Base-Backbone interact. energy: -0.001
local terms energy: -142.965110
where:
bonds (distance) C4'-P energy: -24.795
bonds (distance) P-C4' energy: -27.018
flat angles C4'-P-C4' energy: -27.266
flat angles P-C4'-P energy: -21.740
tors. eta vs tors. theta energy: -42.146
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -465.861758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.861758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.636717 (E_RNA)
where:
Base-Base interactions energy: -330.811
where: short stacking energy: -131.453
Base-Backbone interact. energy: -0.104
local terms energy: -136.625872
where:
bonds (distance) C4'-P energy: -20.183
bonds (distance) P-C4' energy: -26.819
flat angles C4'-P-C4' energy: -28.344
flat angles P-C4'-P energy: -16.013
tors. eta vs tors. theta energy: -45.267
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -467.105871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.105871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.358187 (E_RNA)
where:
Base-Base interactions energy: -336.967
where: short stacking energy: -130.074
Base-Backbone interact. energy: -0.032
local terms energy: -130.359424
where:
bonds (distance) C4'-P energy: -16.574
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -27.044
flat angles P-C4'-P energy: -17.164
tors. eta vs tors. theta energy: -45.549
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: 1, replica: 1
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -547.344508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.344508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.539205 (E_RNA)
where:
Base-Base interactions energy: -395.198
where: short stacking energy: -155.737
Base-Backbone interact. energy: -0.028
local terms energy: -152.313263
where:
bonds (distance) C4'-P energy: -27.891
bonds (distance) P-C4' energy: -28.652
flat angles C4'-P-C4' energy: -30.193
flat angles P-C4'-P energy: -20.929
tors. eta vs tors. theta energy: -44.648
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: 200
Temperature: 0.950000
Total energy: -541.765507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.765507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.884274 (E_RNA)
where:
Base-Base interactions energy: -383.157
where: short stacking energy: -148.024
Base-Backbone interact. energy: -0.001
local terms energy: -158.726337
where:
bonds (distance) C4'-P energy: -29.182
bonds (distance) P-C4' energy: -29.653
flat angles C4'-P-C4' energy: -31.563
flat angles P-C4'-P energy: -22.789
tors. eta vs tors. theta energy: -45.539
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: 6
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -535.394348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.394348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.575652 (E_RNA)
where:
Base-Base interactions energy: -372.588
where: short stacking energy: -146.036
Base-Backbone interact. energy: -0.399
local terms energy: -162.588481
where:
bonds (distance) C4'-P energy: -28.518
bonds (distance) P-C4' energy: -28.550
flat angles C4'-P-C4' energy: -33.184
flat angles P-C4'-P energy: -26.220
tors. eta vs tors. theta energy: -46.116
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: 4
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -519.140729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.140729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.298149 (E_RNA)
where:
Base-Base interactions energy: -369.418
where: short stacking energy: -142.481
Base-Backbone interact. energy: -0.008
local terms energy: -149.871836
where:
bonds (distance) C4'-P energy: -21.520
bonds (distance) P-C4' energy: -27.977
flat angles C4'-P-C4' energy: -32.600
flat angles P-C4'-P energy: -20.549
tors. eta vs tors. theta energy: -47.226
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -513.535990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.535990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.392008 (E_RNA)
where:
Base-Base interactions energy: -360.670
where: short stacking energy: -138.796
Base-Backbone interact. energy: -0.004
local terms energy: -153.717305
where:
bonds (distance) C4'-P energy: -31.571
bonds (distance) P-C4' energy: -22.932
flat angles C4'-P-C4' energy: -32.295
flat angles P-C4'-P energy: -19.487
tors. eta vs tors. theta energy: -47.432
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -503.133611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.133611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.756747 (E_RNA)
where:
Base-Base interactions energy: -361.556
where: short stacking energy: -136.977
Base-Backbone interact. energy: 0.130
local terms energy: -142.330264
where:
bonds (distance) C4'-P energy: -21.939
bonds (distance) P-C4' energy: -23.343
flat angles C4'-P-C4' energy: -28.127
flat angles P-C4'-P energy: -22.403
tors. eta vs tors. theta energy: -46.517
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -495.640650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.640650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.313800 (E_RNA)
where:
Base-Base interactions energy: -355.004
where: short stacking energy: -138.154
Base-Backbone interact. energy: -0.018
local terms energy: -141.292325
where:
bonds (distance) C4'-P energy: -20.802
bonds (distance) P-C4' energy: -23.706
flat angles C4'-P-C4' energy: -26.339
flat angles P-C4'-P energy: -22.990
tors. eta vs tors. theta energy: -47.456
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -481.317745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.317745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.933258 (E_RNA)
where:
Base-Base interactions energy: -348.301
where: short stacking energy: -130.300
Base-Backbone interact. energy: -0.013
local terms energy: -133.619786
where:
bonds (distance) C4'-P energy: -23.398
bonds (distance) P-C4' energy: -25.240
flat angles C4'-P-C4' energy: -27.857
flat angles P-C4'-P energy: -16.183
tors. eta vs tors. theta energy: -40.942
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: 5
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -471.779960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.779960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.698289 (E_RNA)
where:
Base-Base interactions energy: -336.137
where: short stacking energy: -126.443
Base-Backbone interact. energy: -0.045
local terms energy: -136.986540
where:
bonds (distance) C4'-P energy: -24.395
bonds (distance) P-C4' energy: -27.164
flat angles C4'-P-C4' energy: -22.578
flat angles P-C4'-P energy: -19.814
tors. eta vs tors. theta energy: -43.037
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -454.083488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.083488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.715577 (E_RNA)
where:
Base-Base interactions energy: -316.464
where: short stacking energy: -112.747
Base-Backbone interact. energy: -0.395
local terms energy: -138.268890
where:
bonds (distance) C4'-P energy: -31.404
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -24.361
flat angles P-C4'-P energy: -19.775
tors. eta vs tors. theta energy: -36.228
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -542.504496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.504496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.955477 (E_RNA)
where:
Base-Base interactions energy: -378.290
where: short stacking energy: -138.287
Base-Backbone interact. energy: -0.037
local terms energy: -164.627989
where:
bonds (distance) C4'-P energy: -29.394
bonds (distance) P-C4' energy: -30.462
flat angles C4'-P-C4' energy: -30.159
flat angles P-C4'-P energy: -26.050
tors. eta vs tors. theta energy: -48.563
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: 2, replica: 3
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -537.062085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.062085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.357579 (E_RNA)
where:
Base-Base interactions energy: -380.946
where: short stacking energy: -149.217
Base-Backbone interact. energy: -0.122
local terms energy: -156.288772
where:
bonds (distance) C4'-P energy: -32.156
bonds (distance) P-C4' energy: -24.078
flat angles C4'-P-C4' energy: -31.018
flat angles P-C4'-P energy: -23.261
tors. eta vs tors. theta energy: -45.776
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -534.421066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.421066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.947061 (E_RNA)
where:
Base-Base interactions energy: -373.069
where: short stacking energy: -142.029
Base-Backbone interact. energy: -0.002
local terms energy: -161.876170
where:
bonds (distance) C4'-P energy: -30.006
bonds (distance) P-C4' energy: -28.095
flat angles C4'-P-C4' energy: -31.967
flat angles P-C4'-P energy: -24.858
tors. eta vs tors. theta energy: -46.949
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: 7
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -528.174223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.174223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.564401 (E_RNA)
where:
Base-Base interactions energy: -371.304
where: short stacking energy: -143.351
Base-Backbone interact. energy: -0.045
local terms energy: -157.215331
where:
bonds (distance) C4'-P energy: -20.926
bonds (distance) P-C4' energy: -31.726
flat angles C4'-P-C4' energy: -33.801
flat angles P-C4'-P energy: -26.830
tors. eta vs tors. theta energy: -43.933
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -511.993875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.993875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.635878 (E_RNA)
where:
Base-Base interactions energy: -365.691
where: short stacking energy: -140.981
Base-Backbone interact. energy: -0.007
local terms energy: -146.938066
where:
bonds (distance) C4'-P energy: -25.626
bonds (distance) P-C4' energy: -26.653
flat angles C4'-P-C4' energy: -25.848
flat angles P-C4'-P energy: -20.200
tors. eta vs tors. theta energy: -48.611
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: 6, replica: 10
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -511.649914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.649914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.595743 (E_RNA)
where:
Base-Base interactions energy: -362.602
where: short stacking energy: -141.072
Base-Backbone interact. energy: -0.086
local terms energy: -149.906957
where:
bonds (distance) C4'-P energy: -21.227
bonds (distance) P-C4' energy: -32.809
flat angles C4'-P-C4' energy: -29.490
flat angles P-C4'-P energy: -17.408
tors. eta vs tors. theta energy: -48.973
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: 7, replica: 9
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -488.812786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.812786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.929258 (E_RNA)
where:
Base-Base interactions energy: -344.674
where: short stacking energy: -131.069
Base-Backbone interact. energy: -0.001
local terms energy: -149.252833
where:
bonds (distance) C4'-P energy: -29.868
bonds (distance) P-C4' energy: -28.041
flat angles C4'-P-C4' energy: -27.214
flat angles P-C4'-P energy: -19.292
tors. eta vs tors. theta energy: -44.838
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.999 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -468.606126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.606126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.282657 (E_RNA)
where:
Base-Base interactions energy: -331.301
where: short stacking energy: -128.151
Base-Backbone interact. energy: -0.045
local terms energy: -138.215280
where:
bonds (distance) C4'-P energy: -27.813
bonds (distance) P-C4' energy: -26.194
flat angles C4'-P-C4' energy: -24.308
flat angles P-C4'-P energy: -17.873
tors. eta vs tors. theta energy: -42.028
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -456.075826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.075826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.707653 (E_RNA)
where:
Base-Base interactions energy: -334.010
where: short stacking energy: -131.618
Base-Backbone interact. energy: -0.636
local terms energy: -122.061077
where:
bonds (distance) C4'-P energy: -13.301
bonds (distance) P-C4' energy: -24.844
flat angles C4'-P-C4' energy: -30.169
flat angles P-C4'-P energy: -17.620
tors. eta vs tors. theta energy: -36.128
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: 10, replica: 2
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -463.307929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.307929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.060943 (E_RNA)
where:
Base-Base interactions energy: -332.945
where: short stacking energy: -124.434
Base-Backbone interact. energy: 0.076
local terms energy: -131.191425
where:
bonds (distance) C4'-P energy: -23.580
bonds (distance) P-C4' energy: -27.203
flat angles C4'-P-C4' energy: -26.002
flat angles P-C4'-P energy: -13.648
tors. eta vs tors. theta energy: -40.758
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: 3
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -541.732841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.732841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.018697 (E_RNA)
where:
Base-Base interactions energy: -379.712
where: short stacking energy: -151.195
Base-Backbone interact. energy: -0.096
local terms energy: -162.211114
where:
bonds (distance) C4'-P energy: -22.884
bonds (distance) P-C4' energy: -30.265
flat angles C4'-P-C4' energy: -35.613
flat angles P-C4'-P energy: -25.887
tors. eta vs tors. theta energy: -47.562
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -533.567659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.567659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.706321 (E_RNA)
where:
Base-Base interactions energy: -379.341
where: short stacking energy: -144.886
Base-Backbone interact. energy: -0.020
local terms energy: -154.345399
where:
bonds (distance) C4'-P energy: -28.353
bonds (distance) P-C4' energy: -26.652
flat angles C4'-P-C4' energy: -30.529
flat angles P-C4'-P energy: -22.889
tors. eta vs tors. theta energy: -45.923
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -538.171550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.171550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.645215 (E_RNA)
where:
Base-Base interactions energy: -374.060
where: short stacking energy: -141.505
Base-Backbone interact. energy: -0.018
local terms energy: -164.567162
where:
bonds (distance) C4'-P energy: -31.907
bonds (distance) P-C4' energy: -29.978
flat angles C4'-P-C4' energy: -31.802
flat angles P-C4'-P energy: -22.556
tors. eta vs tors. theta energy: -48.324
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: 7
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -548.080057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.080057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.368622 (E_RNA)
where:
Base-Base interactions energy: -384.668
where: short stacking energy: -151.000
Base-Backbone interact. energy: -0.004
local terms energy: -163.696941
where:
bonds (distance) C4'-P energy: -28.234
bonds (distance) P-C4' energy: -26.049
flat angles C4'-P-C4' energy: -34.897
flat angles P-C4'-P energy: -23.649
tors. eta vs tors. theta energy: -50.868
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -511.802522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.802522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.349364 (E_RNA)
where:
Base-Base interactions energy: -362.479
where: short stacking energy: -141.327
Base-Backbone interact. energy: -0.001
local terms energy: -151.067147
where:
bonds (distance) C4'-P energy: -27.705
bonds (distance) P-C4' energy: -22.856
flat angles C4'-P-C4' energy: -30.535
flat angles P-C4'-P energy: -25.435
tors. eta vs tors. theta energy: -44.536
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -510.182125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.182125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.706948 (E_RNA)
where:
Base-Base interactions energy: -360.761
where: short stacking energy: -139.780
Base-Backbone interact. energy: -0.002
local terms energy: -149.943485
where:
bonds (distance) C4'-P energy: -23.751
bonds (distance) P-C4' energy: -24.568
flat angles C4'-P-C4' energy: -32.650
flat angles P-C4'-P energy: -18.972
tors. eta vs tors. theta energy: -50.003
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: 7, replica: 9
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -492.045178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.045178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.719305 (E_RNA)
where:
Base-Base interactions energy: -358.043
where: short stacking energy: -136.050
Base-Backbone interact. energy: -0.062
local terms energy: -134.614198
where:
bonds (distance) C4'-P energy: -24.350
bonds (distance) P-C4' energy: -23.108
flat angles C4'-P-C4' energy: -29.638
flat angles P-C4'-P energy: -10.191
tors. eta vs tors. theta energy: -47.327
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -468.300631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.300631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.595339 (E_RNA)
where:
Base-Base interactions energy: -333.851
where: short stacking energy: -130.298
Base-Backbone interact. energy: -0.437
local terms energy: -136.620576
where:
bonds (distance) C4'-P energy: -18.851
bonds (distance) P-C4' energy: -24.192
flat angles C4'-P-C4' energy: -30.306
flat angles P-C4'-P energy: -19.640
tors. eta vs tors. theta energy: -43.631
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -487.795688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.795688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.481727 (E_RNA)
where:
Base-Base interactions energy: -348.614
where: short stacking energy: -134.509
Base-Backbone interact. energy: -0.002
local terms energy: -139.866082
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -27.282
flat angles C4'-P-C4' energy: -25.697
flat angles P-C4'-P energy: -17.174
tors. eta vs tors. theta energy: -44.658
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: 10, replica: 5
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -453.775278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.775278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.783168 (E_RNA)
where:
Base-Base interactions energy: -326.288
where: short stacking energy: -117.588
Base-Backbone interact. energy: -0.037
local terms energy: -128.457407
where:
bonds (distance) C4'-P energy: -26.877
bonds (distance) P-C4' energy: -22.345
flat angles C4'-P-C4' energy: -21.988
flat angles P-C4'-P energy: -20.702
tors. eta vs tors. theta energy: -36.546
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -544.053404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.053404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.227583 (E_RNA)
where:
Base-Base interactions energy: -376.555
where: short stacking energy: -146.761
Base-Backbone interact. energy: -0.011
local terms energy: -167.661359
where:
bonds (distance) C4'-P energy: -31.208
bonds (distance) P-C4' energy: -31.460
flat angles C4'-P-C4' energy: -31.006
flat angles P-C4'-P energy: -26.984
tors. eta vs tors. theta energy: -47.004
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: 203
Temperature: 0.950000
Total energy: -535.401869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.401869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.587441 (E_RNA)
where:
Base-Base interactions energy: -384.531
where: short stacking energy: -152.572
Base-Backbone interact. energy: -0.007
local terms energy: -151.049468
where:
bonds (distance) C4'-P energy: -26.375
bonds (distance) P-C4' energy: -22.111
flat angles C4'-P-C4' energy: -31.580
flat angles P-C4'-P energy: -23.468
tors. eta vs tors. theta energy: -47.516
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: 6
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -534.673455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.673455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.322307 (E_RNA)
where:
Base-Base interactions energy: -374.928
where: short stacking energy: -140.296
Base-Backbone interact. energy: -0.000
local terms energy: -160.393485
where:
bonds (distance) C4'-P energy: -29.097
bonds (distance) P-C4' energy: -30.869
flat angles C4'-P-C4' energy: -28.737
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -47.503
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: 4, replica: 10
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -527.369993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.369993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.307692 (E_RNA)
where:
Base-Base interactions energy: -379.895
where: short stacking energy: -151.787
Base-Backbone interact. energy: -0.004
local terms energy: -149.408049
where:
bonds (distance) C4'-P energy: -26.166
bonds (distance) P-C4' energy: -21.914
flat angles C4'-P-C4' energy: -29.355
flat angles P-C4'-P energy: -23.397
tors. eta vs tors. theta energy: -48.575
Dist. restrs. and SS energy: 1.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -522.240161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.240161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.551657 (E_RNA)
where:
Base-Base interactions energy: -370.075
where: short stacking energy: -145.945
Base-Backbone interact. energy: -0.125
local terms energy: -152.351907
where:
bonds (distance) C4'-P energy: -28.244
bonds (distance) P-C4' energy: -24.037
flat angles C4'-P-C4' energy: -28.027
flat angles P-C4'-P energy: -23.384
tors. eta vs tors. theta energy: -48.660
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: 6, replica: 4
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -514.502208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.502208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.077373 (E_RNA)
where:
Base-Base interactions energy: -371.147
where: short stacking energy: -138.391
Base-Backbone interact. energy: -0.001
local terms energy: -144.029748
where:
bonds (distance) C4'-P energy: -27.468
bonds (distance) P-C4' energy: -17.576
flat angles C4'-P-C4' energy: -31.223
flat angles P-C4'-P energy: -21.468
tors. eta vs tors. theta energy: -46.295
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -493.824167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.824167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.924022 (E_RNA)
where:
Base-Base interactions energy: -350.733
where: short stacking energy: -129.000
Base-Backbone interact. energy: -0.105
local terms energy: -144.086401
where:
bonds (distance) C4'-P energy: -31.518
bonds (distance) P-C4' energy: -25.709
flat angles C4'-P-C4' energy: -28.882
flat angles P-C4'-P energy: -16.053
tors. eta vs tors. theta energy: -41.924
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -477.425338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.425338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.759297 (E_RNA)
where:
Base-Base interactions energy: -344.657
where: short stacking energy: -132.142
Base-Backbone interact. energy: -0.394
local terms energy: -132.708849
where:
bonds (distance) C4'-P energy: -22.372
bonds (distance) P-C4' energy: -20.717
flat angles C4'-P-C4' energy: -30.222
flat angles P-C4'-P energy: -16.910
tors. eta vs tors. theta energy: -42.488
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -455.722533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.722533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.196957 (E_RNA)
where:
Base-Base interactions energy: -323.289
where: short stacking energy: -116.779
Base-Backbone interact. energy: -0.179
local terms energy: -134.463485
where:
bonds (distance) C4'-P energy: -22.346
bonds (distance) P-C4' energy: -26.251
flat angles C4'-P-C4' energy: -24.882
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -38.902
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -471.259313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.259313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.607025 (E_RNA)
where:
Base-Base interactions energy: -340.463
where: short stacking energy: -128.205
Base-Backbone interact. energy: -0.016
local terms energy: -131.127988
where:
bonds (distance) C4'-P energy: -27.904
bonds (distance) P-C4' energy: -22.043
flat angles C4'-P-C4' energy: -24.903
flat angles P-C4'-P energy: -10.700
tors. eta vs tors. theta energy: -45.578
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: 1, replica: 1
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -544.267552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.267552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.889114 (E_RNA)
where:
Base-Base interactions energy: -378.902
where: short stacking energy: -150.103
Base-Backbone interact. energy: -0.007
local terms energy: -165.980422
where:
bonds (distance) C4'-P energy: -31.417
bonds (distance) P-C4' energy: -25.087
flat angles C4'-P-C4' energy: -32.942
flat angles P-C4'-P energy: -25.707
tors. eta vs tors. theta energy: -50.827
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -534.158011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.158011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.665299 (E_RNA)
where:
Base-Base interactions energy: -370.086
where: short stacking energy: -140.332
Base-Backbone interact. energy: -0.852
local terms energy: -163.726546
where:
bonds (distance) C4'-P energy: -28.329
bonds (distance) P-C4' energy: -32.111
flat angles C4'-P-C4' energy: -30.318
flat angles P-C4'-P energy: -25.406
tors. eta vs tors. theta energy: -47.563
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: 6
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -540.327589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.327589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.029394 (E_RNA)
where:
Base-Base interactions energy: -381.456
where: short stacking energy: -144.501
Base-Backbone interact. energy: -0.011
local terms energy: -159.562420
where:
bonds (distance) C4'-P energy: -21.404
bonds (distance) P-C4' energy: -30.054
flat angles C4'-P-C4' energy: -31.795
flat angles P-C4'-P energy: -26.698
tors. eta vs tors. theta energy: -49.611
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: 4, replica: 10
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -525.155071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.155071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.160893 (E_RNA)
where:
Base-Base interactions energy: -388.450
where: short stacking energy: -147.667
Base-Backbone interact. energy: -0.004
local terms energy: -141.087769
where:
bonds (distance) C4'-P energy: -25.551
bonds (distance) P-C4' energy: -19.400
flat angles C4'-P-C4' energy: -30.864
flat angles P-C4'-P energy: -20.374
tors. eta vs tors. theta energy: -44.898
Dist. restrs. and SS energy: 2.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -509.473892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.473892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.322876 (E_RNA)
where:
Base-Base interactions energy: -370.551
where: short stacking energy: -140.721
Base-Backbone interact. energy: -0.592
local terms energy: -139.180171
where:
bonds (distance) C4'-P energy: -21.740
bonds (distance) P-C4' energy: -21.325
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -18.488
tors. eta vs tors. theta energy: -48.041
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -511.345878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.345878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.775859 (E_RNA)
where:
Base-Base interactions energy: -358.403
where: short stacking energy: -140.061
Base-Backbone interact. energy: -0.010
local terms energy: -153.363021
where:
bonds (distance) C4'-P energy: -24.941
bonds (distance) P-C4' energy: -25.364
flat angles C4'-P-C4' energy: -33.920
flat angles P-C4'-P energy: -22.415
tors. eta vs tors. theta energy: -46.724
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -481.294902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.294902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.752727 (E_RNA)
where:
Base-Base interactions energy: -349.909
where: short stacking energy: -136.527
Base-Backbone interact. energy: -0.212
local terms energy: -131.631383
where:
bonds (distance) C4'-P energy: -22.134
bonds (distance) P-C4' energy: -22.638
flat angles C4'-P-C4' energy: -23.501
flat angles P-C4'-P energy: -20.581
tors. eta vs tors. theta energy: -42.776
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -480.491657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.491657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.992524 (E_RNA)
where:
Base-Base interactions energy: -342.260
where: short stacking energy: -132.251
Base-Backbone interact. energy: -0.033
local terms energy: -138.698733
where:
bonds (distance) C4'-P energy: -23.645
bonds (distance) P-C4' energy: -25.853
flat angles C4'-P-C4' energy: -26.398
flat angles P-C4'-P energy: -21.472
tors. eta vs tors. theta energy: -41.330
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -462.860454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.860454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.207534 (E_RNA)
where:
Base-Base interactions energy: -346.098
where: short stacking energy: -125.684
Base-Backbone interact. energy: -0.055
local terms energy: -117.053661
where:
bonds (distance) C4'-P energy: -14.709
bonds (distance) P-C4' energy: -28.888
flat angles C4'-P-C4' energy: -25.891
flat angles P-C4'-P energy: -11.007
tors. eta vs tors. theta energy: -36.558
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -456.216299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.216299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.112416 (E_RNA)
where:
Base-Base interactions energy: -332.162
where: short stacking energy: -131.227
Base-Backbone interact. energy: -0.010
local terms energy: -125.038559
where:
bonds (distance) C4'-P energy: -16.852
bonds (distance) P-C4' energy: -23.351
flat angles C4'-P-C4' energy: -27.248
flat angles P-C4'-P energy: -13.784
tors. eta vs tors. theta energy: -43.803
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -539.354576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.354576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.867077 (E_RNA)
where:
Base-Base interactions energy: -377.787
where: short stacking energy: -144.892
Base-Backbone interact. energy: -0.010
local terms energy: -163.069811
where:
bonds (distance) C4'-P energy: -31.368
bonds (distance) P-C4' energy: -30.173
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -49.726
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -531.996358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.996358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.397649 (E_RNA)
where:
Base-Base interactions energy: -376.089
where: short stacking energy: -150.964
Base-Backbone interact. energy: -0.004
local terms energy: -156.304918
where:
bonds (distance) C4'-P energy: -24.072
bonds (distance) P-C4' energy: -27.931
flat angles C4'-P-C4' energy: -30.208
flat angles P-C4'-P energy: -24.887
tors. eta vs tors. theta energy: -49.207
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -530.081018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.081018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.433338 (E_RNA)
where:
Base-Base interactions energy: -383.701
where: short stacking energy: -147.328
Base-Backbone interact. energy: 0.059
local terms energy: -146.791577
where:
bonds (distance) C4'-P energy: -23.280
bonds (distance) P-C4' energy: -23.811
flat angles C4'-P-C4' energy: -32.740
flat angles P-C4'-P energy: -22.186
tors. eta vs tors. theta energy: -44.775
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -521.872516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.872516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.269509 (E_RNA)
where:
Base-Base interactions energy: -369.435
where: short stacking energy: -141.906
Base-Backbone interact. energy: 0.119
local terms energy: -152.953251
where:
bonds (distance) C4'-P energy: -28.077
bonds (distance) P-C4' energy: -28.534
flat angles C4'-P-C4' energy: -29.224
flat angles P-C4'-P energy: -22.036
tors. eta vs tors. theta energy: -45.082
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -518.639235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.639235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.781275 (E_RNA)
where:
Base-Base interactions energy: -374.850
where: short stacking energy: -142.755
Base-Backbone interact. energy: -0.002
local terms energy: -144.326104
where:
bonds (distance) C4'-P energy: -20.167
bonds (distance) P-C4' energy: -31.106
flat angles C4'-P-C4' energy: -27.024
flat angles P-C4'-P energy: -22.332
tors. eta vs tors. theta energy: -43.697
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -514.931361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.931361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.173777 (E_RNA)
where:
Base-Base interactions energy: -369.435
where: short stacking energy: -144.732
Base-Backbone interact. energy: -0.070
local terms energy: -145.669434
where:
bonds (distance) C4'-P energy: -20.728
bonds (distance) P-C4' energy: -23.542
flat angles C4'-P-C4' energy: -27.536
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -49.491
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -501.232350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.232350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.389371 (E_RNA)
where:
Base-Base interactions energy: -350.584
where: short stacking energy: -133.322
Base-Backbone interact. energy: 0.945
local terms energy: -151.750134
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -24.160
flat angles C4'-P-C4' energy: -34.644
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -46.088
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: 9
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -479.995225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.995225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.745477 (E_RNA)
where:
Base-Base interactions energy: -354.688
where: short stacking energy: -136.669
Base-Backbone interact. energy: -0.002
local terms energy: -131.919806
where:
bonds (distance) C4'-P energy: -26.505
bonds (distance) P-C4' energy: -20.604
flat angles C4'-P-C4' energy: -22.626
flat angles P-C4'-P energy: -17.969
tors. eta vs tors. theta energy: -44.217
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.864 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -460.068427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.068427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.792222 (E_RNA)
where:
Base-Base interactions energy: -330.078
where: short stacking energy: -128.642
Base-Backbone interact. energy: -0.167
local terms energy: -130.547825
where:
bonds (distance) C4'-P energy: -19.609
bonds (distance) P-C4' energy: -27.722
flat angles C4'-P-C4' energy: -26.341
flat angles P-C4'-P energy: -20.089
tors. eta vs tors. theta energy: -36.787
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: 10, replica: 8
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -471.518653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.518653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.010622 (E_RNA)
where:
Base-Base interactions energy: -351.433
where: short stacking energy: -137.923
Base-Backbone interact. energy: -0.133
local terms energy: -122.331852
where:
bonds (distance) C4'-P energy: -13.556
bonds (distance) P-C4' energy: -16.926
flat angles C4'-P-C4' energy: -28.608
flat angles P-C4'-P energy: -15.995
tors. eta vs tors. theta energy: -47.247
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -547.157961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.157961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.369597 (E_RNA)
where:
Base-Base interactions energy: -382.354
where: short stacking energy: -148.317
Base-Backbone interact. energy: -0.004
local terms energy: -165.011183
where:
bonds (distance) C4'-P energy: -27.849
bonds (distance) P-C4' energy: -32.084
flat angles C4'-P-C4' energy: -34.573
flat angles P-C4'-P energy: -21.320
tors. eta vs tors. theta energy: -49.185
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -533.891331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.891331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.863679 (E_RNA)
where:
Base-Base interactions energy: -368.189
where: short stacking energy: -144.048
Base-Backbone interact. energy: -0.023
local terms energy: -166.651701
where:
bonds (distance) C4'-P energy: -31.125
bonds (distance) P-C4' energy: -27.307
flat angles C4'-P-C4' energy: -34.662
flat angles P-C4'-P energy: -28.175
tors. eta vs tors. theta energy: -45.383
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -538.465362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.465362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.663950 (E_RNA)
where:
Base-Base interactions energy: -384.550
where: short stacking energy: -152.784
Base-Backbone interact. energy: -0.015
local terms energy: -154.098346
where:
bonds (distance) C4'-P energy: -19.248
bonds (distance) P-C4' energy: -32.062
flat angles C4'-P-C4' energy: -30.247
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -50.490
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: 206
Temperature: 1.050000
Total energy: -521.568748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.568748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.005842 (E_RNA)
where:
Base-Base interactions energy: -372.041
where: short stacking energy: -141.367
Base-Backbone interact. energy: -0.281
local terms energy: -149.683718
where:
bonds (distance) C4'-P energy: -19.526
bonds (distance) P-C4' energy: -27.134
flat angles C4'-P-C4' energy: -30.467
flat angles P-C4'-P energy: -22.953
tors. eta vs tors. theta energy: -49.604
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -517.412969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.412969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.870796 (E_RNA)
where:
Base-Base interactions energy: -369.478
where: short stacking energy: -139.713
Base-Backbone interact. energy: -0.002
local terms energy: -148.390197
where:
bonds (distance) C4'-P energy: -25.567
bonds (distance) P-C4' energy: -25.561
flat angles C4'-P-C4' energy: -29.444
flat angles P-C4'-P energy: -21.101
tors. eta vs tors. theta energy: -46.718
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: 206
Temperature: 1.150000
Total energy: -516.832023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.832023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.703871 (E_RNA)
where:
Base-Base interactions energy: -369.303
where: short stacking energy: -146.082
Base-Backbone interact. energy: -0.010
local terms energy: -149.390865
where:
bonds (distance) C4'-P energy: -30.283
bonds (distance) P-C4' energy: -26.360
flat angles C4'-P-C4' energy: -28.033
flat angles P-C4'-P energy: -17.118
tors. eta vs tors. theta energy: -47.597
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -511.167215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.167215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.488644 (E_RNA)
where:
Base-Base interactions energy: -366.043
where: short stacking energy: -138.949
Base-Backbone interact. energy: -0.023
local terms energy: -145.422574
where:
bonds (distance) C4'-P energy: -27.620
bonds (distance) P-C4' energy: -28.159
flat angles C4'-P-C4' energy: -28.026
flat angles P-C4'-P energy: -14.664
tors. eta vs tors. theta energy: -46.953
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: 2
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -492.884976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.884976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.056191 (E_RNA)
where:
Base-Base interactions energy: -350.293
where: short stacking energy: -132.048
Base-Backbone interact. energy: -0.035
local terms energy: -142.728278
where:
bonds (distance) C4'-P energy: -23.120
bonds (distance) P-C4' energy: -26.535
flat angles C4'-P-C4' energy: -25.630
flat angles P-C4'-P energy: -18.966
tors. eta vs tors. theta energy: -48.477
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -472.362134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.362134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.847652 (E_RNA)
where:
Base-Base interactions energy: -349.372
where: short stacking energy: -130.648
Base-Backbone interact. energy: -0.028
local terms energy: -123.447275
where:
bonds (distance) C4'-P energy: -23.571
bonds (distance) P-C4' energy: -15.816
flat angles C4'-P-C4' energy: -27.723
flat angles P-C4'-P energy: -17.586
tors. eta vs tors. theta energy: -38.751
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: 5
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -449.277587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.277587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.815231 (E_RNA)
where:
Base-Base interactions energy: -317.638
where: short stacking energy: -122.033
Base-Backbone interact. energy: 2.363
local terms energy: -134.539871
where:
bonds (distance) C4'-P energy: -24.265
bonds (distance) P-C4' energy: -32.859
flat angles C4'-P-C4' energy: -26.538
flat angles P-C4'-P energy: -13.750
tors. eta vs tors. theta energy: -37.128
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -548.444726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.444726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.144345 (E_RNA)
where:
Base-Base interactions energy: -377.053
where: short stacking energy: -153.215
Base-Backbone interact. energy: -0.003
local terms energy: -172.088609
where:
bonds (distance) C4'-P energy: -30.644
bonds (distance) P-C4' energy: -33.543
flat angles C4'-P-C4' energy: -28.813
flat angles P-C4'-P energy: -28.071
tors. eta vs tors. theta energy: -51.017
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: 2, replica: 6
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -552.148698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.148698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.169079 (E_RNA)
where:
Base-Base interactions energy: -391.344
where: short stacking energy: -154.723
Base-Backbone interact. energy: -0.003
local terms energy: -161.821964
where:
bonds (distance) C4'-P energy: -25.699
bonds (distance) P-C4' energy: -30.728
flat angles C4'-P-C4' energy: -31.386
flat angles P-C4'-P energy: -24.633
tors. eta vs tors. theta energy: -49.376
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: 3, replica: 3
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -529.427576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.427576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.074722 (E_RNA)
where:
Base-Base interactions energy: -381.403
where: short stacking energy: -144.367
Base-Backbone interact. energy: -0.031
local terms energy: -148.640583
where:
bonds (distance) C4'-P energy: -20.521
bonds (distance) P-C4' energy: -25.256
flat angles C4'-P-C4' energy: -32.508
flat angles P-C4'-P energy: -20.613
tors. eta vs tors. theta energy: -49.742
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: 4, replica: 7
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -529.888030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.888030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.161501 (E_RNA)
where:
Base-Base interactions energy: -366.328
where: short stacking energy: -142.194
Base-Backbone interact. energy: -0.002
local terms energy: -163.832408
where:
bonds (distance) C4'-P energy: -30.786
bonds (distance) P-C4' energy: -27.746
flat angles C4'-P-C4' energy: -35.913
flat angles P-C4'-P energy: -20.460
tors. eta vs tors. theta energy: -48.927
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -516.330066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.330066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.482197 (E_RNA)
where:
Base-Base interactions energy: -368.668
where: short stacking energy: -140.597
Base-Backbone interact. energy: -0.001
local terms energy: -148.813451
where:
bonds (distance) C4'-P energy: -22.729
bonds (distance) P-C4' energy: -29.499
flat angles C4'-P-C4' energy: -30.689
flat angles P-C4'-P energy: -20.704
tors. eta vs tors. theta energy: -45.192
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -494.622547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.622547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.072368 (E_RNA)
where:
Base-Base interactions energy: -359.089
where: short stacking energy: -137.303
Base-Backbone interact. energy: -0.047
local terms energy: -135.936381
where:
bonds (distance) C4'-P energy: -21.348
bonds (distance) P-C4' energy: -24.576
flat angles C4'-P-C4' energy: -28.767
flat angles P-C4'-P energy: -18.755
tors. eta vs tors. theta energy: -42.490
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: 10
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -503.429933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.429933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.450106 (E_RNA)
where:
Base-Base interactions energy: -363.361
where: short stacking energy: -139.874
Base-Backbone interact. energy: -0.015
local terms energy: -141.074307
where:
bonds (distance) C4'-P energy: -20.848
bonds (distance) P-C4' energy: -22.460
flat angles C4'-P-C4' energy: -25.436
flat angles P-C4'-P energy: -26.614
tors. eta vs tors. theta energy: -45.717
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: 8, replica: 2
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -485.596652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.596652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.517003 (E_RNA)
where:
Base-Base interactions energy: -361.257
where: short stacking energy: -143.533
Base-Backbone interact. energy: -0.002
local terms energy: -125.274735
where:
bonds (distance) C4'-P energy: -21.384
bonds (distance) P-C4' energy: -22.705
flat angles C4'-P-C4' energy: -21.875
flat angles P-C4'-P energy: -11.498
tors. eta vs tors. theta energy: -47.813
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -470.025334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.025334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.272650 (E_RNA)
where:
Base-Base interactions energy: -344.221
where: short stacking energy: -124.042
Base-Backbone interact. energy: -0.023
local terms energy: -126.353168
where:
bonds (distance) C4'-P energy: -20.215
bonds (distance) P-C4' energy: -19.179
flat angles C4'-P-C4' energy: -27.130
flat angles P-C4'-P energy: -19.638
tors. eta vs tors. theta energy: -40.191
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -449.412747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.412747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.463742 (E_RNA)
where:
Base-Base interactions energy: -330.218
where: short stacking energy: -121.498
Base-Backbone interact. energy: 0.415
local terms energy: -120.660365
where:
bonds (distance) C4'-P energy: -28.807
bonds (distance) P-C4' energy: -22.950
flat angles C4'-P-C4' energy: -14.725
flat angles P-C4'-P energy: -17.960
tors. eta vs tors. theta energy: -36.219
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -548.782116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.782116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.168955 (E_RNA)
where:
Base-Base interactions energy: -383.970
where: short stacking energy: -150.135
Base-Backbone interact. energy: -0.001
local terms energy: -165.197917
where:
bonds (distance) C4'-P energy: -30.718
bonds (distance) P-C4' energy: -32.176
flat angles C4'-P-C4' energy: -30.647
flat angles P-C4'-P energy: -23.758
tors. eta vs tors. theta energy: -47.899
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: 2, replica: 1
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -539.412754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.412754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.503614 (E_RNA)
where:
Base-Base interactions energy: -378.388
where: short stacking energy: -148.959
Base-Backbone interact. energy: -0.002
local terms energy: -161.114265
where:
bonds (distance) C4'-P energy: -23.951
bonds (distance) P-C4' energy: -30.191
flat angles C4'-P-C4' energy: -34.835
flat angles P-C4'-P energy: -24.757
tors. eta vs tors. theta energy: -47.381
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: 3
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -536.036272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.036272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.367490 (E_RNA)
where:
Base-Base interactions energy: -378.853
where: short stacking energy: -153.326
Base-Backbone interact. energy: -0.222
local terms energy: -157.293250
where:
bonds (distance) C4'-P energy: -24.140
bonds (distance) P-C4' energy: -27.583
flat angles C4'-P-C4' energy: -30.494
flat angles P-C4'-P energy: -23.287
tors. eta vs tors. theta energy: -51.789
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -532.698024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.698024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.917384 (E_RNA)
where:
Base-Base interactions energy: -379.658
where: short stacking energy: -147.294
Base-Backbone interact. energy: -0.023
local terms energy: -153.236151
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -28.785
flat angles C4'-P-C4' energy: -28.993
flat angles P-C4'-P energy: -22.176
tors. eta vs tors. theta energy: -47.933
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: 5, replica: 4
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -518.155125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.155125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.989497 (E_RNA)
where:
Base-Base interactions energy: -369.127
where: short stacking energy: -143.178
Base-Backbone interact. energy: -0.011
local terms energy: -149.851592
where:
bonds (distance) C4'-P energy: -26.520
bonds (distance) P-C4' energy: -24.765
flat angles C4'-P-C4' energy: -28.848
flat angles P-C4'-P energy: -20.256
tors. eta vs tors. theta energy: -49.462
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -505.338343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.338343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.067400 (E_RNA)
where:
Base-Base interactions energy: -359.583
where: short stacking energy: -139.332
Base-Backbone interact. energy: -0.130
local terms energy: -147.800825
where:
bonds (distance) C4'-P energy: -23.854
bonds (distance) P-C4' energy: -28.783
flat angles C4'-P-C4' energy: -33.422
flat angles P-C4'-P energy: -16.911
tors. eta vs tors. theta energy: -44.830
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -495.895109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.895109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.068265 (E_RNA)
where:
Base-Base interactions energy: -353.823
where: short stacking energy: -134.672
Base-Backbone interact. energy: -0.013
local terms energy: -142.231842
where:
bonds (distance) C4'-P energy: -30.927
bonds (distance) P-C4' energy: -24.347
flat angles C4'-P-C4' energy: -26.938
flat angles P-C4'-P energy: -18.163
tors. eta vs tors. theta energy: -41.857
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: 208
Temperature: 1.250000
Total energy: -490.798328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.798328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.764786 (E_RNA)
where:
Base-Base interactions energy: -351.237
where: short stacking energy: -130.437
Base-Backbone interact. energy: 0.999
local terms energy: -141.778678
where:
bonds (distance) C4'-P energy: -28.110
bonds (distance) P-C4' energy: -26.005
flat angles C4'-P-C4' energy: -27.607
flat angles P-C4'-P energy: -15.115
tors. eta vs tors. theta energy: -44.941
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -499.257475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.257475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.496341 (E_RNA)
where:
Base-Base interactions energy: -359.141
where: short stacking energy: -141.246
Base-Backbone interact. energy: -0.004
local terms energy: -140.906271
where:
bonds (distance) C4'-P energy: -15.297
bonds (distance) P-C4' energy: -25.940
flat angles C4'-P-C4' energy: -33.964
flat angles P-C4'-P energy: -20.090
tors. eta vs tors. theta energy: -45.615
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -449.049797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.049797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.362866 (E_RNA)
where:
Base-Base interactions energy: -334.739
where: short stacking energy: -122.918
Base-Backbone interact. energy: -0.189
local terms energy: -114.434457
where:
bonds (distance) C4'-P energy: -27.110
bonds (distance) P-C4' energy: -24.018
flat angles C4'-P-C4' energy: -18.640
flat angles P-C4'-P energy: -8.301
tors. eta vs tors. theta energy: -36.365
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -546.769779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.769779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.091193 (E_RNA)
where:
Base-Base interactions energy: -387.131
where: short stacking energy: -151.230
Base-Backbone interact. energy: -0.001
local terms energy: -159.959967
where:
bonds (distance) C4'-P energy: -29.587
bonds (distance) P-C4' energy: -25.435
flat angles C4'-P-C4' energy: -33.203
flat angles P-C4'-P energy: -22.278
tors. eta vs tors. theta energy: -49.457
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -544.928001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.928001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.385805 (E_RNA)
where:
Base-Base interactions energy: -385.784
where: short stacking energy: -145.371
Base-Backbone interact. energy: -0.009
local terms energy: -159.592956
where:
bonds (distance) C4'-P energy: -26.584
bonds (distance) P-C4' energy: -26.585
flat angles C4'-P-C4' energy: -32.460
flat angles P-C4'-P energy: -26.150
tors. eta vs tors. theta energy: -47.814
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -532.391747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.391747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.632199 (E_RNA)
where:
Base-Base interactions energy: -374.181
where: short stacking energy: -143.971
Base-Backbone interact. energy: -0.625
local terms energy: -157.826130
where:
bonds (distance) C4'-P energy: -24.473
bonds (distance) P-C4' energy: -30.704
flat angles C4'-P-C4' energy: -31.782
flat angles P-C4'-P energy: -22.437
tors. eta vs tors. theta energy: -48.430
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -536.621552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.621552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.770124 (E_RNA)
where:
Base-Base interactions energy: -373.917
where: short stacking energy: -148.664
Base-Backbone interact. energy: -0.021
local terms energy: -162.831857
where:
bonds (distance) C4'-P energy: -31.870
bonds (distance) P-C4' energy: -30.109
flat angles C4'-P-C4' energy: -29.436
flat angles P-C4'-P energy: -23.921
tors. eta vs tors. theta energy: -47.496
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: 7
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -516.080266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.080266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.823919 (E_RNA)
where:
Base-Base interactions energy: -368.693
where: short stacking energy: -140.286
Base-Backbone interact. energy: -0.042
local terms energy: -149.089240
where:
bonds (distance) C4'-P energy: -20.121
bonds (distance) P-C4' energy: -23.087
flat angles C4'-P-C4' energy: -35.386
flat angles P-C4'-P energy: -24.606
tors. eta vs tors. theta energy: -45.888
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -497.866941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.866941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.368294 (E_RNA)
where:
Base-Base interactions energy: -359.069
where: short stacking energy: -146.794
Base-Backbone interact. energy: -0.001
local terms energy: -139.298173
where:
bonds (distance) C4'-P energy: -28.600
bonds (distance) P-C4' energy: -20.975
flat angles C4'-P-C4' energy: -22.411
flat angles P-C4'-P energy: -21.151
tors. eta vs tors. theta energy: -46.162
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -482.811935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.811935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.078449 (E_RNA)
where:
Base-Base interactions energy: -343.287
where: short stacking energy: -136.634
Base-Backbone interact. energy: -0.069
local terms energy: -139.723038
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -21.303
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -22.675
tors. eta vs tors. theta energy: -41.347
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -508.794710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.794710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.026368 (E_RNA)
where:
Base-Base interactions energy: -367.793
where: short stacking energy: -140.589
Base-Backbone interact. energy: -0.003
local terms energy: -141.234223
where:
bonds (distance) C4'-P energy: -29.468
bonds (distance) P-C4' energy: -21.649
flat angles C4'-P-C4' energy: -25.585
flat angles P-C4'-P energy: -16.820
tors. eta vs tors. theta energy: -47.713
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -486.136685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.136685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.012494 (E_RNA)
where:
Base-Base interactions energy: -347.186
where: short stacking energy: -130.058
Base-Backbone interact. energy: -0.599
local terms energy: -139.227045
where:
bonds (distance) C4'-P energy: -22.143
bonds (distance) P-C4' energy: -21.869
flat angles C4'-P-C4' energy: -28.013
flat angles P-C4'-P energy: -23.365
tors. eta vs tors. theta energy: -43.838
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: 5
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -457.334731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.334731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.593932 (E_RNA)
where:
Base-Base interactions energy: -334.825
where: short stacking energy: -121.931
Base-Backbone interact. energy: -0.039
local terms energy: -122.729905
where:
bonds (distance) C4'-P energy: -22.848
bonds (distance) P-C4' energy: -25.407
flat angles C4'-P-C4' energy: -22.571
flat angles P-C4'-P energy: -15.089
tors. eta vs tors. theta energy: -36.815
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: 1, replica: 6
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -538.307686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.307686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.584226 (E_RNA)
where:
Base-Base interactions energy: -385.994
where: short stacking energy: -150.596
Base-Backbone interact. energy: -0.005
local terms energy: -152.584976
where:
bonds (distance) C4'-P energy: -28.465
bonds (distance) P-C4' energy: -30.551
flat angles C4'-P-C4' energy: -26.994
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -47.147
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: 210
Temperature: 0.950000
Total energy: -540.206311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.206311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.818711 (E_RNA)
where:
Base-Base interactions energy: -387.255
where: short stacking energy: -156.703
Base-Backbone interact. energy: -0.013
local terms energy: -153.551091
where:
bonds (distance) C4'-P energy: -28.416
bonds (distance) P-C4' energy: -26.667
flat angles C4'-P-C4' energy: -27.483
flat angles P-C4'-P energy: -22.180
tors. eta vs tors. theta energy: -48.805
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: 3, replica: 4
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -541.372255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.372255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.305540 (E_RNA)
where:
Base-Base interactions energy: -374.702
where: short stacking energy: -146.542
Base-Backbone interact. energy: -0.012
local terms energy: -167.591908
where:
bonds (distance) C4'-P energy: -24.199
bonds (distance) P-C4' energy: -33.905
flat angles C4'-P-C4' energy: -36.575
flat angles P-C4'-P energy: -26.386
tors. eta vs tors. theta energy: -46.527
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: 4, replica: 3
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -530.008091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.008091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.070600 (E_RNA)
where:
Base-Base interactions energy: -377.555
where: short stacking energy: -148.723
Base-Backbone interact. energy: -0.006
local terms energy: -152.509464
where:
bonds (distance) C4'-P energy: -19.180
bonds (distance) P-C4' energy: -29.253
flat angles C4'-P-C4' energy: -34.358
flat angles P-C4'-P energy: -21.612
tors. eta vs tors. theta energy: -48.106
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: 5, replica: 7
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -516.297330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.297330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.687488 (E_RNA)
where:
Base-Base interactions energy: -370.748
where: short stacking energy: -140.508
Base-Backbone interact. energy: -0.003
local terms energy: -145.936972
where:
bonds (distance) C4'-P energy: -25.077
bonds (distance) P-C4' energy: -18.761
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -23.517
tors. eta vs tors. theta energy: -47.782
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: 10
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -513.566984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.566984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.881240 (E_RNA)
where:
Base-Base interactions energy: -361.116
where: short stacking energy: -142.136
Base-Backbone interact. energy: -0.039
local terms energy: -152.726100
where:
bonds (distance) C4'-P energy: -25.348
bonds (distance) P-C4' energy: -27.781
flat angles C4'-P-C4' energy: -30.424
flat angles P-C4'-P energy: -22.334
tors. eta vs tors. theta energy: -46.839
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -498.602419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.602419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.794114 (E_RNA)
where:
Base-Base interactions energy: -361.279
where: short stacking energy: -136.054
Base-Backbone interact. energy: -0.005
local terms energy: -137.510156
where:
bonds (distance) C4'-P energy: -16.907
bonds (distance) P-C4' energy: -21.987
flat angles C4'-P-C4' energy: -27.839
flat angles P-C4'-P energy: -22.279
tors. eta vs tors. theta energy: -48.498
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: 9
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -485.047324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.047324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.421774 (E_RNA)
where:
Base-Base interactions energy: -346.377
where: short stacking energy: -133.045
Base-Backbone interact. energy: -0.033
local terms energy: -139.012127
where:
bonds (distance) C4'-P energy: -21.896
bonds (distance) P-C4' energy: -28.530
flat angles C4'-P-C4' energy: -28.720
flat angles P-C4'-P energy: -18.640
tors. eta vs tors. theta energy: -41.225
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -483.737463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.737463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.895389 (E_RNA)
where:
Base-Base interactions energy: -359.322
where: short stacking energy: -136.298
Base-Backbone interact. energy: 0.588
local terms energy: -127.949289
where:
bonds (distance) C4'-P energy: -20.791
bonds (distance) P-C4' energy: -23.531
flat angles C4'-P-C4' energy: -23.764
flat angles P-C4'-P energy: -16.803
tors. eta vs tors. theta energy: -43.061
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.788 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -457.721624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.721624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.771558 (E_RNA)
where:
Base-Base interactions energy: -322.111
where: short stacking energy: -122.208
Base-Backbone interact. energy: -0.180
local terms energy: -136.480585
where:
bonds (distance) C4'-P energy: -20.800
bonds (distance) P-C4' energy: -32.261
flat angles C4'-P-C4' energy: -25.942
flat angles P-C4'-P energy: -20.714
tors. eta vs tors. theta energy: -36.764
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -544.119592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.119592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.225394 (E_RNA)
where:
Base-Base interactions energy: -382.572
where: short stacking energy: -150.416
Base-Backbone interact. energy: -0.001
local terms energy: -161.652322
where:
bonds (distance) C4'-P energy: -23.928
bonds (distance) P-C4' energy: -29.358
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -25.925
tors. eta vs tors. theta energy: -48.856
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: 1
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -549.161289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.161289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.283587 (E_RNA)
where:
Base-Base interactions energy: -385.995
where: short stacking energy: -153.615
Base-Backbone interact. energy: -0.042
local terms energy: -163.472335
where:
bonds (distance) C4'-P energy: -29.741
bonds (distance) P-C4' energy: -22.850
flat angles C4'-P-C4' energy: -34.231
flat angles P-C4'-P energy: -25.100
tors. eta vs tors. theta energy: -51.551
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -537.893246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.893246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.001445 (E_RNA)
where:
Base-Base interactions energy: -379.652
where: short stacking energy: -151.334
Base-Backbone interact. energy: -0.041
local terms energy: -158.308050
where:
bonds (distance) C4'-P energy: -25.435
bonds (distance) P-C4' energy: -29.904
flat angles C4'-P-C4' energy: -33.271
flat angles P-C4'-P energy: -22.166
tors. eta vs tors. theta energy: -47.532
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -515.976307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.976307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.324502 (E_RNA)
where:
Base-Base interactions energy: -357.084
where: short stacking energy: -142.558
Base-Backbone interact. energy: -0.004
local terms energy: -159.320709
where:
bonds (distance) C4'-P energy: -29.095
bonds (distance) P-C4' energy: -28.229
flat angles C4'-P-C4' energy: -31.851
flat angles P-C4'-P energy: -21.942
tors. eta vs tors. theta energy: -48.203
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -520.008120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.008120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.404100 (E_RNA)
where:
Base-Base interactions energy: -373.063
where: short stacking energy: -142.827
Base-Backbone interact. energy: -0.001
local terms energy: -147.340148
where:
bonds (distance) C4'-P energy: -20.883
bonds (distance) P-C4' energy: -25.898
flat angles C4'-P-C4' energy: -30.501
flat angles P-C4'-P energy: -24.198
tors. eta vs tors. theta energy: -45.860
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: 6, replica: 8
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -504.194085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.194085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.780980 (E_RNA)
where:
Base-Base interactions energy: -357.258
where: short stacking energy: -133.864
Base-Backbone interact. energy: -0.611
local terms energy: -148.106163
where:
bonds (distance) C4'-P energy: -26.595
bonds (distance) P-C4' energy: -22.646
flat angles C4'-P-C4' energy: -30.668
flat angles P-C4'-P energy: -20.903
tors. eta vs tors. theta energy: -47.294
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -515.329497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.329497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.623588 (E_RNA)
where:
Base-Base interactions energy: -358.417
where: short stacking energy: -141.923
Base-Backbone interact. energy: -0.635
local terms energy: -156.571487
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -26.455
flat angles C4'-P-C4' energy: -32.332
flat angles P-C4'-P energy: -24.396
tors. eta vs tors. theta energy: -47.899
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -482.988586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.988586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.718440 (E_RNA)
where:
Base-Base interactions energy: -345.718
where: short stacking energy: -127.686
Base-Backbone interact. energy: -0.005
local terms energy: -138.209714
where:
bonds (distance) C4'-P energy: -19.015
bonds (distance) P-C4' energy: -26.459
flat angles C4'-P-C4' energy: -28.692
flat angles P-C4'-P energy: -20.317
tors. eta vs tors. theta energy: -43.728
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -481.017484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.017484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.640237 (E_RNA)
where:
Base-Base interactions energy: -346.409
where: short stacking energy: -136.116
Base-Backbone interact. energy: -0.009
local terms energy: -135.221969
where:
bonds (distance) C4'-P energy: -15.289
bonds (distance) P-C4' energy: -29.384
flat angles C4'-P-C4' energy: -29.179
flat angles P-C4'-P energy: -14.948
tors. eta vs tors. theta energy: -46.422
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: 10, replica: 5
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -438.305333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.305333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.463928 (E_RNA)
where:
Base-Base interactions energy: -313.689
where: short stacking energy: -108.286
Base-Backbone interact. energy: 7.049
local terms energy: -132.823500
where:
bonds (distance) C4'-P energy: -29.165
bonds (distance) P-C4' energy: -21.665
flat angles C4'-P-C4' energy: -29.877
flat angles P-C4'-P energy: -14.891
tors. eta vs tors. theta energy: -37.226
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: 1, replica: 1
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -550.306811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.306811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.568873 (E_RNA)
where:
Base-Base interactions energy: -391.969
where: short stacking energy: -156.924
Base-Backbone interact. energy: -0.001
local terms energy: -158.599032
where:
bonds (distance) C4'-P energy: -25.662
bonds (distance) P-C4' energy: -29.765
flat angles C4'-P-C4' energy: -28.572
flat angles P-C4'-P energy: -25.744
tors. eta vs tors. theta energy: -48.856
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -537.809468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.809468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.964842 (E_RNA)
where:
Base-Base interactions energy: -382.601
where: short stacking energy: -146.318
Base-Backbone interact. energy: -0.291
local terms energy: -155.245961
where:
bonds (distance) C4'-P energy: -24.429
bonds (distance) P-C4' energy: -33.077
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: -44.529
Dist. restrs. and SS energy: 0.155 (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: 212
Temperature: 1.000000
Total energy: -525.619079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.619079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.771193 (E_RNA)
where:
Base-Base interactions energy: -370.505
where: short stacking energy: -142.557
Base-Backbone interact. energy: -0.006
local terms energy: -155.260773
where:
bonds (distance) C4'-P energy: -29.506
bonds (distance) P-C4' energy: -21.684
flat angles C4'-P-C4' energy: -32.235
flat angles P-C4'-P energy: -25.462
tors. eta vs tors. theta energy: -46.374
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: 212
Temperature: 1.050000
Total energy: -514.353078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.353078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.681441 (E_RNA)
where:
Base-Base interactions energy: -365.060
where: short stacking energy: -143.381
Base-Backbone interact. energy: 0.290
local terms energy: -149.911326
where:
bonds (distance) C4'-P energy: -24.013
bonds (distance) P-C4' energy: -24.259
flat angles C4'-P-C4' energy: -31.924
flat angles P-C4'-P energy: -23.033
tors. eta vs tors. theta energy: -46.682
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: 7
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -512.998185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.998185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.189707 (E_RNA)
where:
Base-Base interactions energy: -370.164
where: short stacking energy: -144.481
Base-Backbone interact. energy: -0.000
local terms energy: -143.024890
where:
bonds (distance) C4'-P energy: -25.784
bonds (distance) P-C4' energy: -20.370
flat angles C4'-P-C4' energy: -28.141
flat angles P-C4'-P energy: -21.347
tors. eta vs tors. theta energy: -47.384
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: 8
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -498.975044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.975044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.799481 (E_RNA)
where:
Base-Base interactions energy: -356.784
where: short stacking energy: -139.335
Base-Backbone interact. energy: -0.006
local terms energy: -146.233741
where:
bonds (distance) C4'-P energy: -27.119
bonds (distance) P-C4' energy: -29.832
flat angles C4'-P-C4' energy: -26.949
flat angles P-C4'-P energy: -16.098
tors. eta vs tors. theta energy: -46.235
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.224 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -493.364985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.364985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.636586 (E_RNA)
where:
Base-Base interactions energy: -366.207
where: short stacking energy: -134.029
Base-Backbone interact. energy: -0.001
local terms energy: -127.428086
where:
bonds (distance) C4'-P energy: -24.180
bonds (distance) P-C4' energy: -19.348
flat angles C4'-P-C4' energy: -20.000
flat angles P-C4'-P energy: -18.588
tors. eta vs tors. theta energy: -45.312
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: 8, replica: 9
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -471.717720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.717720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.632649 (E_RNA)
where:
Base-Base interactions energy: -341.425
where: short stacking energy: -132.219
Base-Backbone interact. energy: -0.105
local terms energy: -132.102898
where:
bonds (distance) C4'-P energy: -23.705
bonds (distance) P-C4' energy: -22.163
flat angles C4'-P-C4' energy: -22.593
flat angles P-C4'-P energy: -18.637
tors. eta vs tors. theta energy: -45.006
Dist. restrs. and SS energy: 1.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -485.579183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.579183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.916310 (E_RNA)
where:
Base-Base interactions energy: -347.539
where: short stacking energy: -131.675
Base-Backbone interact. energy: -0.002
local terms energy: -138.375773
where:
bonds (distance) C4'-P energy: -25.162
bonds (distance) P-C4' energy: -23.084
flat angles C4'-P-C4' energy: -29.352
flat angles P-C4'-P energy: -15.673
tors. eta vs tors. theta energy: -45.105
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -441.096667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.096667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.559395 (E_RNA)
where:
Base-Base interactions energy: -313.511
where: short stacking energy: -117.271
Base-Backbone interact. energy: -0.083
local terms energy: -128.965201
where:
bonds (distance) C4'-P energy: -23.613
bonds (distance) P-C4' energy: -30.067
flat angles C4'-P-C4' energy: -27.720
flat angles P-C4'-P energy: -13.735
tors. eta vs tors. theta energy: -33.830
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -550.615195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.615195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.855416 (E_RNA)
where:
Base-Base interactions energy: -388.184
where: short stacking energy: -149.998
Base-Backbone interact. energy: -0.005
local terms energy: -162.666699
where:
bonds (distance) C4'-P energy: -23.390
bonds (distance) P-C4' energy: -31.805
flat angles C4'-P-C4' energy: -32.356
flat angles P-C4'-P energy: -25.143
tors. eta vs tors. theta energy: -49.973
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: 4
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -538.442163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.442163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.674067 (E_RNA)
where:
Base-Base interactions energy: -376.962
where: short stacking energy: -149.730
Base-Backbone interact. energy: -0.067
local terms energy: -162.533363
where:
bonds (distance) C4'-P energy: -29.983
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -34.565
flat angles P-C4'-P energy: -24.340
tors. eta vs tors. theta energy: -46.904
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -526.942365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.942365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.079025 (E_RNA)
where:
Base-Base interactions energy: -366.271
where: short stacking energy: -143.269
Base-Backbone interact. energy: -0.005
local terms energy: -160.802548
where:
bonds (distance) C4'-P energy: -23.048
bonds (distance) P-C4' energy: -29.961
flat angles C4'-P-C4' energy: -32.072
flat angles P-C4'-P energy: -25.690
tors. eta vs tors. theta energy: -50.032
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -524.651340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.651340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.091931 (E_RNA)
where:
Base-Base interactions energy: -376.596
where: short stacking energy: -150.747
Base-Backbone interact. energy: -0.018
local terms energy: -149.346808
where:
bonds (distance) C4'-P energy: -22.107
bonds (distance) P-C4' energy: -26.760
flat angles C4'-P-C4' energy: -32.509
flat angles P-C4'-P energy: -21.891
tors. eta vs tors. theta energy: -46.080
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -520.181759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.181759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.783215 (E_RNA)
where:
Base-Base interactions energy: -374.008
where: short stacking energy: -143.165
Base-Backbone interact. energy: -0.204
local terms energy: -146.571214
where:
bonds (distance) C4'-P energy: -23.234
bonds (distance) P-C4' energy: -26.320
flat angles C4'-P-C4' energy: -30.784
flat angles P-C4'-P energy: -21.890
tors. eta vs tors. theta energy: -44.344
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: 213
Temperature: 1.150000
Total energy: -524.150881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.150881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.442024 (E_RNA)
where:
Base-Base interactions energy: -374.495
where: short stacking energy: -141.301
Base-Backbone interact. energy: -0.010
local terms energy: -149.936498
where:
bonds (distance) C4'-P energy: -21.727
bonds (distance) P-C4' energy: -25.118
flat angles C4'-P-C4' energy: -26.448
flat angles P-C4'-P energy: -25.155
tors. eta vs tors. theta energy: -51.488
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -501.401323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.401323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.605147 (E_RNA)
where:
Base-Base interactions energy: -360.354
where: short stacking energy: -141.408
Base-Backbone interact. energy: -0.006
local terms energy: -144.014132
where:
bonds (distance) C4'-P energy: -24.699
bonds (distance) P-C4' energy: -18.680
flat angles C4'-P-C4' energy: -29.232
flat angles P-C4'-P energy: -23.145
tors. eta vs tors. theta energy: -48.259
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.769 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -491.800233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.800233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.488612 (E_RNA)
where:
Base-Base interactions energy: -353.084
where: short stacking energy: -136.617
Base-Backbone interact. energy: -0.008
local terms energy: -140.247738
where:
bonds (distance) C4'-P energy: -22.611
bonds (distance) P-C4' energy: -28.880
flat angles C4'-P-C4' energy: -26.200
flat angles P-C4'-P energy: -17.476
tors. eta vs tors. theta energy: -45.079
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -487.896724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.896724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.592544 (E_RNA)
where:
Base-Base interactions energy: -358.110
where: short stacking energy: -142.481
Base-Backbone interact. energy: -0.032
local terms energy: -130.450192
where:
bonds (distance) C4'-P energy: -17.692
bonds (distance) P-C4' energy: -25.162
flat angles C4'-P-C4' energy: -26.764
flat angles P-C4'-P energy: -16.565
tors. eta vs tors. theta energy: -44.267
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -440.008244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.008244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.210561 (E_RNA)
where:
Base-Base interactions energy: -322.928
where: short stacking energy: -118.575
Base-Backbone interact. energy: -0.012
local terms energy: -120.192662
where:
bonds (distance) C4'-P energy: -16.494
bonds (distance) P-C4' energy: -26.082
flat angles C4'-P-C4' energy: -25.178
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -32.852
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -541.502043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.502043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.053971 (E_RNA)
where:
Base-Base interactions energy: -380.324
where: short stacking energy: -144.354
Base-Backbone interact. energy: -0.001
local terms energy: -161.729668
where:
bonds (distance) C4'-P energy: -26.032
bonds (distance) P-C4' energy: -27.420
flat angles C4'-P-C4' energy: -34.983
flat angles P-C4'-P energy: -23.973
tors. eta vs tors. theta energy: -49.322
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: 2, replica: 1
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -545.365108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.365108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.437148 (E_RNA)
where:
Base-Base interactions energy: -386.553
where: short stacking energy: -152.053
Base-Backbone interact. energy: -0.003
local terms energy: -160.309076
where:
bonds (distance) C4'-P energy: -27.911
bonds (distance) P-C4' energy: -27.441
flat angles C4'-P-C4' energy: -34.478
flat angles P-C4'-P energy: -22.273
tors. eta vs tors. theta energy: -48.207
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -516.291615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.291615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.462913 (E_RNA)
where:
Base-Base interactions energy: -363.343
where: short stacking energy: -139.244
Base-Backbone interact. energy: -0.158
local terms energy: -152.961850
where:
bonds (distance) C4'-P energy: -22.879
bonds (distance) P-C4' energy: -30.288
flat angles C4'-P-C4' energy: -28.648
flat angles P-C4'-P energy: -23.835
tors. eta vs tors. theta energy: -47.311
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: 6
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -530.436150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.436150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.870991 (E_RNA)
where:
Base-Base interactions energy: -370.473
where: short stacking energy: -146.582
Base-Backbone interact. energy: -0.010
local terms energy: -160.387924
where:
bonds (distance) C4'-P energy: -26.694
bonds (distance) P-C4' energy: -32.656
flat angles C4'-P-C4' energy: -32.403
flat angles P-C4'-P energy: -23.003
tors. eta vs tors. theta energy: -45.633
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: 10
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -516.774304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.774304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.035292 (E_RNA)
where:
Base-Base interactions energy: -371.884
where: short stacking energy: -142.229
Base-Backbone interact. energy: -0.001
local terms energy: -145.591782
where:
bonds (distance) C4'-P energy: -19.168
bonds (distance) P-C4' energy: -21.769
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -21.688
tors. eta vs tors. theta energy: -51.144
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -516.741843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.741843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.596679 (E_RNA)
where:
Base-Base interactions energy: -365.440
where: short stacking energy: -143.743
Base-Backbone interact. energy: -0.001
local terms energy: -152.156606
where:
bonds (distance) C4'-P energy: -27.358
bonds (distance) P-C4' energy: -23.958
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -21.053
tors. eta vs tors. theta energy: -48.356
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: 7, replica: 9
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -486.539620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.539620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.968362 (E_RNA)
where:
Base-Base interactions energy: -351.964
where: short stacking energy: -135.547
Base-Backbone interact. energy: -0.008
local terms energy: -134.996419
where:
bonds (distance) C4'-P energy: -27.401
bonds (distance) P-C4' energy: -27.278
flat angles C4'-P-C4' energy: -21.573
flat angles P-C4'-P energy: -18.740
tors. eta vs tors. theta energy: -40.005
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -491.677638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.677638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.305545 (E_RNA)
where:
Base-Base interactions energy: -356.154
where: short stacking energy: -136.335
Base-Backbone interact. energy: -0.157
local terms energy: -135.994814
where:
bonds (distance) C4'-P energy: -23.668
bonds (distance) P-C4' energy: -18.199
flat angles C4'-P-C4' energy: -26.215
flat angles P-C4'-P energy: -19.516
tors. eta vs tors. theta energy: -48.396
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -489.765714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.765714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.907942 (E_RNA)
where:
Base-Base interactions energy: -351.270
where: short stacking energy: -128.948
Base-Backbone interact. energy: -0.009
local terms energy: -138.629287
where:
bonds (distance) C4'-P energy: -19.659
bonds (distance) P-C4' energy: -26.646
flat angles C4'-P-C4' energy: -28.010
flat angles P-C4'-P energy: -21.929
tors. eta vs tors. theta energy: -42.386
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: 10, replica: 5
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -438.750599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.750599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.426350 (E_RNA)
where:
Base-Base interactions energy: -308.849
where: short stacking energy: -117.835
Base-Backbone interact. energy: -0.004
local terms energy: -130.573283
where:
bonds (distance) C4'-P energy: -18.397
bonds (distance) P-C4' energy: -31.188
flat angles C4'-P-C4' energy: -28.700
flat angles P-C4'-P energy: -13.023
tors. eta vs tors. theta energy: -39.265
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: 1, replica: 4
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -549.362760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.362760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.090920 (E_RNA)
where:
Base-Base interactions energy: -381.743
where: short stacking energy: -152.115
Base-Backbone interact. energy: -0.004
local terms energy: -168.344038
where:
bonds (distance) C4'-P energy: -29.203
bonds (distance) P-C4' energy: -31.760
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -24.353
tors. eta vs tors. theta energy: -50.071
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -530.637458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.637458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.886170 (E_RNA)
where:
Base-Base interactions energy: -382.907
where: short stacking energy: -144.730
Base-Backbone interact. energy: -0.002
local terms energy: -147.976775
where:
bonds (distance) C4'-P energy: -25.169
bonds (distance) P-C4' energy: -25.842
flat angles C4'-P-C4' energy: -25.997
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -45.513
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -541.082666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.082666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.290273 (E_RNA)
where:
Base-Base interactions energy: -377.848
where: short stacking energy: -146.456
Base-Backbone interact. energy: -0.006
local terms energy: -163.638956
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -29.252
flat angles C4'-P-C4' energy: -33.834
flat angles P-C4'-P energy: -22.836
tors. eta vs tors. theta energy: -48.375
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -518.682722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.682722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.088292 (E_RNA)
where:
Base-Base interactions energy: -362.643
where: short stacking energy: -140.318
Base-Backbone interact. energy: -0.255
local terms energy: -156.190158
where:
bonds (distance) C4'-P energy: -31.578
bonds (distance) P-C4' energy: -25.401
flat angles C4'-P-C4' energy: -27.472
flat angles P-C4'-P energy: -24.333
tors. eta vs tors. theta energy: -47.407
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -504.075941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.075941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.328683 (E_RNA)
where:
Base-Base interactions energy: -361.826
where: short stacking energy: -143.840
Base-Backbone interact. energy: -0.001
local terms energy: -142.502058
where:
bonds (distance) C4'-P energy: -22.248
bonds (distance) P-C4' energy: -20.901
flat angles C4'-P-C4' energy: -29.421
flat angles P-C4'-P energy: -21.646
tors. eta vs tors. theta energy: -48.285
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: 9
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -504.668695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.668695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.351519 (E_RNA)
where:
Base-Base interactions energy: -367.775
where: short stacking energy: -136.195
Base-Backbone interact. energy: -0.004
local terms energy: -137.572425
where:
bonds (distance) C4'-P energy: -19.698
bonds (distance) P-C4' energy: -23.460
flat angles C4'-P-C4' energy: -24.589
flat angles P-C4'-P energy: -25.473
tors. eta vs tors. theta energy: -44.352
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: 7, replica: 3
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -500.249101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.249101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.410271 (E_RNA)
where:
Base-Base interactions energy: -358.840
where: short stacking energy: -135.414
Base-Backbone interact. energy: -0.044
local terms energy: -141.525755
where:
bonds (distance) C4'-P energy: -27.788
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -28.839
flat angles P-C4'-P energy: -14.504
tors. eta vs tors. theta energy: -43.144
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: 8, replica: 2
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -490.360889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.360889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.620602 (E_RNA)
where:
Base-Base interactions energy: -360.433
where: short stacking energy: -139.038
Base-Backbone interact. energy: -0.025
local terms energy: -130.162476
where:
bonds (distance) C4'-P energy: -23.333
bonds (distance) P-C4' energy: -17.736
flat angles C4'-P-C4' energy: -25.338
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -42.864
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -484.373081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.373081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.338461 (E_RNA)
where:
Base-Base interactions energy: -341.790
where: short stacking energy: -132.872
Base-Backbone interact. energy: -0.006
local terms energy: -143.541629
where:
bonds (distance) C4'-P energy: -22.781
bonds (distance) P-C4' energy: -26.433
flat angles C4'-P-C4' energy: -30.608
flat angles P-C4'-P energy: -18.992
tors. eta vs tors. theta energy: -44.726
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: 10, replica: 5
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -463.101665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.101665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.603879 (E_RNA)
where:
Base-Base interactions energy: -347.125
where: short stacking energy: -133.895
Base-Backbone interact. energy: 2.392
local terms energy: -118.871290
where:
bonds (distance) C4'-P energy: -19.369
bonds (distance) P-C4' energy: -19.291
flat angles C4'-P-C4' energy: -20.863
flat angles P-C4'-P energy: -15.260
tors. eta vs tors. theta energy: -44.089
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -550.746109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.746109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.895186 (E_RNA)
where:
Base-Base interactions energy: -384.702
where: short stacking energy: -152.311
Base-Backbone interact. energy: -0.001
local terms energy: -166.192232
where:
bonds (distance) C4'-P energy: -30.201
bonds (distance) P-C4' energy: -26.785
flat angles C4'-P-C4' energy: -34.194
flat angles P-C4'-P energy: -26.934
tors. eta vs tors. theta energy: -48.079
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -546.697442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.697442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.856528 (E_RNA)
where:
Base-Base interactions energy: -381.255
where: short stacking energy: -152.692
Base-Backbone interact. energy: -0.023
local terms energy: -165.579128
where:
bonds (distance) C4'-P energy: -27.005
bonds (distance) P-C4' energy: -33.634
flat angles C4'-P-C4' energy: -33.166
flat angles P-C4'-P energy: -21.955
tors. eta vs tors. theta energy: -49.819
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: 216
Temperature: 1.000000
Total energy: -537.072201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.072201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.937148 (E_RNA)
where:
Base-Base interactions energy: -382.425
where: short stacking energy: -146.173
Base-Backbone interact. energy: -0.000
local terms energy: -155.512255
where:
bonds (distance) C4'-P energy: -26.819
bonds (distance) P-C4' energy: -27.717
flat angles C4'-P-C4' energy: -29.229
flat angles P-C4'-P energy: -23.737
tors. eta vs tors. theta energy: -48.010
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -524.508990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.508990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.836197 (E_RNA)
where:
Base-Base interactions energy: -378.789
where: short stacking energy: -147.945
Base-Backbone interact. energy: -0.004
local terms energy: -146.068882
where:
bonds (distance) C4'-P energy: -22.164
bonds (distance) P-C4' energy: -26.736
flat angles C4'-P-C4' energy: -27.744
flat angles P-C4'-P energy: -21.586
tors. eta vs tors. theta energy: -47.838
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -510.526367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.526367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.198210 (E_RNA)
where:
Base-Base interactions energy: -367.349
where: short stacking energy: -144.802
Base-Backbone interact. energy: -0.004
local terms energy: -143.844897
where:
bonds (distance) C4'-P energy: -21.354
bonds (distance) P-C4' energy: -29.071
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -17.056
tors. eta vs tors. theta energy: -47.195
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: 9
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -509.188622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.188622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.416235 (E_RNA)
where:
Base-Base interactions energy: -364.038
where: short stacking energy: -140.851
Base-Backbone interact. energy: -0.005
local terms energy: -145.373581
where:
bonds (distance) C4'-P energy: -22.123
bonds (distance) P-C4' energy: -22.035
flat angles C4'-P-C4' energy: -31.320
flat angles P-C4'-P energy: -22.995
tors. eta vs tors. theta energy: -46.900
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -499.840199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.840199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.689510 (E_RNA)
where:
Base-Base interactions energy: -349.985
where: short stacking energy: -134.544
Base-Backbone interact. energy: -0.003
local terms energy: -150.701688
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -22.571
flat angles C4'-P-C4' energy: -34.020
flat angles P-C4'-P energy: -19.779
tors. eta vs tors. theta energy: -48.292
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -480.997244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.997244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.193880 (E_RNA)
where:
Base-Base interactions energy: -348.113
where: short stacking energy: -134.561
Base-Backbone interact. energy: -0.971
local terms energy: -132.109608
where:
bonds (distance) C4'-P energy: -30.796
bonds (distance) P-C4' energy: -22.751
flat angles C4'-P-C4' energy: -24.976
flat angles P-C4'-P energy: -11.237
tors. eta vs tors. theta energy: -42.349
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: 5
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -458.762352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.762352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.096629 (E_RNA)
where:
Base-Base interactions energy: -325.048
where: short stacking energy: -116.605
Base-Backbone interact. energy: 0.511
local terms energy: -134.559813
where:
bonds (distance) C4'-P energy: -23.625
bonds (distance) P-C4' energy: -24.582
flat angles C4'-P-C4' energy: -29.167
flat angles P-C4'-P energy: -19.094
tors. eta vs tors. theta energy: -38.092
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -451.980204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.980204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.388104 (E_RNA)
where:
Base-Base interactions energy: -322.129
where: short stacking energy: -123.110
Base-Backbone interact. energy: -0.538
local terms energy: -129.720486
where:
bonds (distance) C4'-P energy: -27.456
bonds (distance) P-C4' energy: -18.714
flat angles C4'-P-C4' energy: -24.929
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -38.259
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: 1, replica: 4
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -544.616197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.616197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.904328 (E_RNA)
where:
Base-Base interactions energy: -383.243
where: short stacking energy: -151.646
Base-Backbone interact. energy: -0.280
local terms energy: -161.381371
where:
bonds (distance) C4'-P energy: -26.406
bonds (distance) P-C4' energy: -30.990
flat angles C4'-P-C4' energy: -30.793
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -51.073
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: 217
Temperature: 0.950000
Total energy: -534.456056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.456056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.742979 (E_RNA)
where:
Base-Base interactions energy: -375.966
where: short stacking energy: -145.907
Base-Backbone interact. energy: -0.002
local terms energy: -158.823735
where:
bonds (distance) C4'-P energy: -21.880
bonds (distance) P-C4' energy: -30.963
flat angles C4'-P-C4' energy: -31.030
flat angles P-C4'-P energy: -26.045
tors. eta vs tors. theta energy: -48.905
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -538.776170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.776170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.032703 (E_RNA)
where:
Base-Base interactions energy: -373.592
where: short stacking energy: -145.761
Base-Backbone interact. energy: -0.587
local terms energy: -164.853693
where:
bonds (distance) C4'-P energy: -27.364
bonds (distance) P-C4' energy: -29.963
flat angles C4'-P-C4' energy: -31.938
flat angles P-C4'-P energy: -25.810
tors. eta vs tors. theta energy: -49.779
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: 4, replica: 6
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -514.888758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.888758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.640693 (E_RNA)
where:
Base-Base interactions energy: -374.411
where: short stacking energy: -144.312
Base-Backbone interact. energy: -0.003
local terms energy: -141.226421
where:
bonds (distance) C4'-P energy: -30.180
bonds (distance) P-C4' energy: -20.659
flat angles C4'-P-C4' energy: -27.343
flat angles P-C4'-P energy: -13.852
tors. eta vs tors. theta energy: -49.194
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -530.084942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.084942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.396406 (E_RNA)
where:
Base-Base interactions energy: -383.663
where: short stacking energy: -148.315
Base-Backbone interact. energy: -0.000
local terms energy: -146.732611
where:
bonds (distance) C4'-P energy: -13.175
bonds (distance) P-C4' energy: -24.756
flat angles C4'-P-C4' energy: -34.631
flat angles P-C4'-P energy: -28.154
tors. eta vs tors. theta energy: -46.016
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: 6, replica: 9
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -513.296804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.296804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.647417 (E_RNA)
where:
Base-Base interactions energy: -352.520
where: short stacking energy: -136.121
Base-Backbone interact. energy: -0.006
local terms energy: -161.121493
where:
bonds (distance) C4'-P energy: -28.217
bonds (distance) P-C4' energy: -23.674
flat angles C4'-P-C4' energy: -31.834
flat angles P-C4'-P energy: -27.694
tors. eta vs tors. theta energy: -49.702
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: 2
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -494.487391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.487391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.962103 (E_RNA)
where:
Base-Base interactions energy: -354.500
where: short stacking energy: -134.501
Base-Backbone interact. energy: -0.001
local terms energy: -140.461935
where:
bonds (distance) C4'-P energy: -21.886
bonds (distance) P-C4' energy: -19.117
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -24.836
tors. eta vs tors. theta energy: -43.835
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: 217
Temperature: 1.250000
Total energy: -504.700361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.700361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.260362 (E_RNA)
where:
Base-Base interactions energy: -361.654
where: short stacking energy: -143.021
Base-Backbone interact. energy: -0.005
local terms energy: -143.601729
where:
bonds (distance) C4'-P energy: -23.748
bonds (distance) P-C4' energy: -29.051
flat angles C4'-P-C4' energy: -28.775
flat angles P-C4'-P energy: -17.896
tors. eta vs tors. theta energy: -44.131
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: 5
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -481.881319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.881319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.344426 (E_RNA)
where:
Base-Base interactions energy: -353.625
where: short stacking energy: -131.036
Base-Backbone interact. energy: -0.025
local terms energy: -128.693524
where:
bonds (distance) C4'-P energy: -17.823
bonds (distance) P-C4' energy: -25.956
flat angles C4'-P-C4' energy: -18.760
flat angles P-C4'-P energy: -19.365
tors. eta vs tors. theta energy: -46.789
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: 10, replica: 8
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -457.643331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.643331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.225386 (E_RNA)
where:
Base-Base interactions energy: -337.546
where: short stacking energy: -129.971
Base-Backbone interact. energy: -0.245
local terms energy: -120.434640
where:
bonds (distance) C4'-P energy: -14.136
bonds (distance) P-C4' energy: -23.100
flat angles C4'-P-C4' energy: -15.111
flat angles P-C4'-P energy: -21.896
tors. eta vs tors. theta energy: -46.191
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: 1, replica: 4
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -545.895905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.895905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.417163 (E_RNA)
where:
Base-Base interactions energy: -383.930
where: short stacking energy: -146.844
Base-Backbone interact. energy: -0.013
local terms energy: -162.474203
where:
bonds (distance) C4'-P energy: -29.932
bonds (distance) P-C4' energy: -28.948
flat angles C4'-P-C4' energy: -33.411
flat angles P-C4'-P energy: -25.950
tors. eta vs tors. theta energy: -44.232
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: 2, replica: 10
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -533.653073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.653073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.077293 (E_RNA)
where:
Base-Base interactions energy: -381.406
where: short stacking energy: -153.970
Base-Backbone interact. energy: -0.002
local terms energy: -152.711822
where:
bonds (distance) C4'-P energy: -21.795
bonds (distance) P-C4' energy: -28.104
flat angles C4'-P-C4' energy: -26.788
flat angles P-C4'-P energy: -25.558
tors. eta vs tors. theta energy: -50.467
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -530.130039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.130039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.533176 (E_RNA)
where:
Base-Base interactions energy: -369.467
where: short stacking energy: -142.634
Base-Backbone interact. energy: -0.001
local terms energy: -161.065210
where:
bonds (distance) C4'-P energy: -29.923
bonds (distance) P-C4' energy: -27.827
flat angles C4'-P-C4' energy: -30.433
flat angles P-C4'-P energy: -24.328
tors. eta vs tors. theta energy: -48.554
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: 218
Temperature: 1.050000
Total energy: -526.852012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.852012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.418311 (E_RNA)
where:
Base-Base interactions energy: -378.473
where: short stacking energy: -155.592
Base-Backbone interact. energy: -0.007
local terms energy: -149.369812
where:
bonds (distance) C4'-P energy: -20.773
bonds (distance) P-C4' energy: -27.563
flat angles C4'-P-C4' energy: -30.348
flat angles P-C4'-P energy: -22.322
tors. eta vs tors. theta energy: -48.363
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -518.594222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.594222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.431254 (E_RNA)
where:
Base-Base interactions energy: -360.798
where: short stacking energy: -144.893
Base-Backbone interact. energy: -0.757
local terms energy: -157.875749
where:
bonds (distance) C4'-P energy: -26.366
bonds (distance) P-C4' energy: -29.645
flat angles C4'-P-C4' energy: -32.928
flat angles P-C4'-P energy: -19.164
tors. eta vs tors. theta energy: -49.772
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -514.154905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.154905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.748063 (E_RNA)
where:
Base-Base interactions energy: -362.968
where: short stacking energy: -147.796
Base-Backbone interact. energy: -0.028
local terms energy: -151.752429
where:
bonds (distance) C4'-P energy: -23.809
bonds (distance) P-C4' energy: -29.226
flat angles C4'-P-C4' energy: -29.892
flat angles P-C4'-P energy: -22.835
tors. eta vs tors. theta energy: -45.990
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: 2
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -488.486606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.486606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.680586 (E_RNA)
where:
Base-Base interactions energy: -359.908
where: short stacking energy: -140.625
Base-Backbone interact. energy: -0.032
local terms energy: -130.740874
where:
bonds (distance) C4'-P energy: -26.896
bonds (distance) P-C4' energy: -20.888
flat angles C4'-P-C4' energy: -25.621
flat angles P-C4'-P energy: -13.572
tors. eta vs tors. theta energy: -43.763
Dist. restrs. and SS energy: 2.194 (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: 3
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -485.842035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.842035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.355869 (E_RNA)
where:
Base-Base interactions energy: -363.321
where: short stacking energy: -140.925
Base-Backbone interact. energy: -0.012
local terms energy: -123.022480
where:
bonds (distance) C4'-P energy: -19.767
bonds (distance) P-C4' energy: -16.824
flat angles C4'-P-C4' energy: -28.379
flat angles P-C4'-P energy: -15.902
tors. eta vs tors. theta energy: -42.151
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -471.689786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.689786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.940471 (E_RNA)
where:
Base-Base interactions energy: -340.964
where: short stacking energy: -135.880
Base-Backbone interact. energy: 1.174
local terms energy: -132.150714
where:
bonds (distance) C4'-P energy: -16.842
bonds (distance) P-C4' energy: -20.991
flat angles C4'-P-C4' energy: -27.272
flat angles P-C4'-P energy: -19.129
tors. eta vs tors. theta energy: -47.917
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: 10, replica: 5
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -476.905610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.905610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.486395 (E_RNA)
where:
Base-Base interactions energy: -338.240
where: short stacking energy: -131.757
Base-Backbone interact. energy: -0.293
local terms energy: -139.954872
where:
bonds (distance) C4'-P energy: -24.258
bonds (distance) P-C4' energy: -26.912
flat angles C4'-P-C4' energy: -25.130
flat angles P-C4'-P energy: -15.807
tors. eta vs tors. theta energy: -47.847
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -553.421105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.421105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.508332 (E_RNA)
where:
Base-Base interactions energy: -387.515
where: short stacking energy: -153.935
Base-Backbone interact. energy: -0.001
local terms energy: -165.992778
where:
bonds (distance) C4'-P energy: -28.299
bonds (distance) P-C4' energy: -27.831
flat angles C4'-P-C4' energy: -32.623
flat angles P-C4'-P energy: -26.336
tors. eta vs tors. theta energy: -50.904
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: 219
Temperature: 0.950000
Total energy: -533.993029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.993029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.520386 (E_RNA)
where:
Base-Base interactions energy: -383.632
where: short stacking energy: -148.363
Base-Backbone interact. energy: -0.005
local terms energy: -150.883671
where:
bonds (distance) C4'-P energy: -26.777
bonds (distance) P-C4' energy: -21.424
flat angles C4'-P-C4' energy: -31.559
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -47.936
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: 3, replica: 6
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -530.530299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.530299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.678739 (E_RNA)
where:
Base-Base interactions energy: -383.566
where: short stacking energy: -152.315
Base-Backbone interact. energy: -0.000
local terms energy: -147.182903
where:
bonds (distance) C4'-P energy: -27.018
bonds (distance) P-C4' energy: -17.402
flat angles C4'-P-C4' energy: -32.429
flat angles P-C4'-P energy: -21.315
tors. eta vs tors. theta energy: -49.019
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -522.033078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.033078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.393023 (E_RNA)
where:
Base-Base interactions energy: -368.008
where: short stacking energy: -145.137
Base-Backbone interact. energy: -0.408
local terms energy: -153.976706
where:
bonds (distance) C4'-P energy: -30.346
bonds (distance) P-C4' energy: -22.191
flat angles C4'-P-C4' energy: -35.620
flat angles P-C4'-P energy: -21.176
tors. eta vs tors. theta energy: -44.644
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -513.580837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.580837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.777009 (E_RNA)
where:
Base-Base interactions energy: -369.534
where: short stacking energy: -143.907
Base-Backbone interact. energy: -0.211
local terms energy: -144.031724
where:
bonds (distance) C4'-P energy: -24.294
bonds (distance) P-C4' energy: -24.732
flat angles C4'-P-C4' energy: -32.409
flat angles P-C4'-P energy: -16.626
tors. eta vs tors. theta energy: -45.970
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: 2
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -503.964940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.964940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.183922 (E_RNA)
where:
Base-Base interactions energy: -368.305
where: short stacking energy: -137.658
Base-Backbone interact. energy: -0.671
local terms energy: -135.765603
where:
bonds (distance) C4'-P energy: -17.689
bonds (distance) P-C4' energy: -25.877
flat angles C4'-P-C4' energy: -25.989
flat angles P-C4'-P energy: -19.690
tors. eta vs tors. theta energy: -46.520
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -501.143257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.143257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.212454 (E_RNA)
where:
Base-Base interactions energy: -365.713
where: short stacking energy: -144.338
Base-Backbone interact. energy: -0.005
local terms energy: -135.494893
where:
bonds (distance) C4'-P energy: -19.197
bonds (distance) P-C4' energy: -22.167
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -17.226
tors. eta vs tors. theta energy: -47.318
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: 8
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -482.022182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.022182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.247909 (E_RNA)
where:
Base-Base interactions energy: -347.083
where: short stacking energy: -128.530
Base-Backbone interact. energy: 1.633
local terms energy: -136.798043
where:
bonds (distance) C4'-P energy: -18.465
bonds (distance) P-C4' energy: -27.374
flat angles C4'-P-C4' energy: -29.544
flat angles P-C4'-P energy: -21.431
tors. eta vs tors. theta energy: -39.983
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: 3
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -486.170674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.170674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.067663 (E_RNA)
where:
Base-Base interactions energy: -346.331
where: short stacking energy: -134.983
Base-Backbone interact. energy: -0.067
local terms energy: -140.669300
where:
bonds (distance) C4'-P energy: -27.509
bonds (distance) P-C4' energy: -18.355
flat angles C4'-P-C4' energy: -24.747
flat angles P-C4'-P energy: -23.620
tors. eta vs tors. theta energy: -46.437
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: 219
Temperature: 1.350000
Total energy: -489.464843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.464843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.124269 (E_RNA)
where:
Base-Base interactions energy: -346.941
where: short stacking energy: -136.483
Base-Backbone interact. energy: 0.183
local terms energy: -143.686553
where:
bonds (distance) C4'-P energy: -22.712
bonds (distance) P-C4' energy: -29.595
flat angles C4'-P-C4' energy: -30.800
flat angles P-C4'-P energy: -19.030
tors. eta vs tors. theta energy: -41.550
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -550.196660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.196660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.567666 (E_RNA)
where:
Base-Base interactions energy: -384.053
where: short stacking energy: -149.586
Base-Backbone interact. energy: -0.213
local terms energy: -166.645107
where:
bonds (distance) C4'-P energy: -28.940
bonds (distance) P-C4' energy: -30.414
flat angles C4'-P-C4' energy: -31.414
flat angles P-C4'-P energy: -24.773
tors. eta vs tors. theta energy: -51.104
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -542.790921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.790921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.112380 (E_RNA)
where:
Base-Base interactions energy: -386.756
where: short stacking energy: -151.132
Base-Backbone interact. energy: -0.001
local terms energy: -157.355058
where:
bonds (distance) C4'-P energy: -29.594
bonds (distance) P-C4' energy: -29.568
flat angles C4'-P-C4' energy: -28.605
flat angles P-C4'-P energy: -18.507
tors. eta vs tors. theta energy: -51.080
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -531.899209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.899209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.084406 (E_RNA)
where:
Base-Base interactions energy: -376.958
where: short stacking energy: -150.860
Base-Backbone interact. energy: -0.284
local terms energy: -154.842310
where:
bonds (distance) C4'-P energy: -22.970
bonds (distance) P-C4' energy: -26.566
flat angles C4'-P-C4' energy: -33.050
flat angles P-C4'-P energy: -22.965
tors. eta vs tors. theta energy: -49.292
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -526.725887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.725887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.824606 (E_RNA)
where:
Base-Base interactions energy: -371.262
where: short stacking energy: -144.598
Base-Backbone interact. energy: -0.724
local terms energy: -154.838819
where:
bonds (distance) C4'-P energy: -25.377
bonds (distance) P-C4' energy: -27.232
flat angles C4'-P-C4' energy: -32.357
flat angles P-C4'-P energy: -23.992
tors. eta vs tors. theta energy: -45.881
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: 2
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -505.648421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.648421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.366404 (E_RNA)
where:
Base-Base interactions energy: -355.866
where: short stacking energy: -138.083
Base-Backbone interact. energy: -0.049
local terms energy: -151.576709
where:
bonds (distance) C4'-P energy: -28.294
bonds (distance) P-C4' energy: -28.639
flat angles C4'-P-C4' energy: -26.017
flat angles P-C4'-P energy: -22.587
tors. eta vs tors. theta energy: -46.039
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -505.626126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.626126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.622794 (E_RNA)
where:
Base-Base interactions energy: -347.534
where: short stacking energy: -135.568
Base-Backbone interact. energy: -0.011
local terms energy: -159.078038
where:
bonds (distance) C4'-P energy: -24.488
bonds (distance) P-C4' energy: -32.324
flat angles C4'-P-C4' energy: -29.279
flat angles P-C4'-P energy: -27.224
tors. eta vs tors. theta energy: -45.764
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -505.416739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.416739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.921919 (E_RNA)
where:
Base-Base interactions energy: -354.207
where: short stacking energy: -139.072
Base-Backbone interact. energy: -0.006
local terms energy: -151.813385
where:
bonds (distance) C4'-P energy: -22.846
bonds (distance) P-C4' energy: -26.499
flat angles C4'-P-C4' energy: -31.594
flat angles P-C4'-P energy: -22.147
tors. eta vs tors. theta energy: -48.727
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -462.189615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.189615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.602923 (E_RNA)
where:
Base-Base interactions energy: -337.428
where: short stacking energy: -124.321
Base-Backbone interact. energy: -1.182
local terms energy: -126.326241
where:
bonds (distance) C4'-P energy: -27.145
bonds (distance) P-C4' energy: -25.259
flat angles C4'-P-C4' energy: -26.011
flat angles P-C4'-P energy: -13.872
tors. eta vs tors. theta energy: -34.039
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.334 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -486.384483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.384483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.233304 (E_RNA)
where:
Base-Base interactions energy: -344.721
where: short stacking energy: -129.039
Base-Backbone interact. energy: 0.875
local terms energy: -143.910737
where:
bonds (distance) C4'-P energy: -26.931
bonds (distance) P-C4' energy: -20.195
flat angles C4'-P-C4' energy: -27.082
flat angles P-C4'-P energy: -21.136
tors. eta vs tors. theta energy: -48.567
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -497.775149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.775149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.039002 (E_RNA)
where:
Base-Base interactions energy: -354.410
where: short stacking energy: -134.551
Base-Backbone interact. energy: -0.299
local terms energy: -143.330117
where:
bonds (distance) C4'-P energy: -21.205
bonds (distance) P-C4' energy: -21.684
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -25.365
tors. eta vs tors. theta energy: -43.357
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: 10
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -545.965885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.965885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.255702 (E_RNA)
where:
Base-Base interactions energy: -388.703
where: short stacking energy: -151.510
Base-Backbone interact. energy: -0.023
local terms energy: -158.520000
where:
bonds (distance) C4'-P energy: -29.492
bonds (distance) P-C4' energy: -27.295
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -21.515
tors. eta vs tors. theta energy: -51.828
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -541.717168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.717168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.817679 (E_RNA)
where:
Base-Base interactions energy: -383.545
where: short stacking energy: -154.718
Base-Backbone interact. energy: -0.002
local terms energy: -158.271148
where:
bonds (distance) C4'-P energy: -31.723
bonds (distance) P-C4' energy: -19.619
flat angles C4'-P-C4' energy: -30.599
flat angles P-C4'-P energy: -27.049
tors. eta vs tors. theta energy: -49.281
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: 4
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -537.656779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.656779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.933710 (E_RNA)
where:
Base-Base interactions energy: -379.192
where: short stacking energy: -150.803
Base-Backbone interact. energy: -0.003
local terms energy: -160.166431
where:
bonds (distance) C4'-P energy: -27.718
bonds (distance) P-C4' energy: -30.145
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -21.451
tors. eta vs tors. theta energy: -49.634
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -526.889060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.889060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.804368 (E_RNA)
where:
Base-Base interactions energy: -376.171
where: short stacking energy: -147.758
Base-Backbone interact. energy: -0.005
local terms energy: -151.628497
where:
bonds (distance) C4'-P energy: -22.115
bonds (distance) P-C4' energy: -30.857
flat angles C4'-P-C4' energy: -30.097
flat angles P-C4'-P energy: -20.696
tors. eta vs tors. theta energy: -47.862
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -512.836790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.836790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.995983 (E_RNA)
where:
Base-Base interactions energy: -372.111
where: short stacking energy: -143.787
Base-Backbone interact. energy: -0.020
local terms energy: -140.865653
where:
bonds (distance) C4'-P energy: -18.803
bonds (distance) P-C4' energy: -28.890
flat angles C4'-P-C4' energy: -27.628
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -44.886
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: 7
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -512.553652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.553652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.852374 (E_RNA)
where:
Base-Base interactions energy: -368.775
where: short stacking energy: -138.279
Base-Backbone interact. energy: -0.000
local terms energy: -144.076754
where:
bonds (distance) C4'-P energy: -24.710
bonds (distance) P-C4' energy: -23.300
flat angles C4'-P-C4' energy: -26.646
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -47.585
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: 9
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -504.366082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.366082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.481326 (E_RNA)
where:
Base-Base interactions energy: -362.507
where: short stacking energy: -141.918
Base-Backbone interact. energy: -0.318
local terms energy: -141.656427
where:
bonds (distance) C4'-P energy: -18.327
bonds (distance) P-C4' energy: -27.416
flat angles C4'-P-C4' energy: -27.302
flat angles P-C4'-P energy: -23.108
tors. eta vs tors. theta energy: -45.504
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -502.699633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.699633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.837167 (E_RNA)
where:
Base-Base interactions energy: -344.780
where: short stacking energy: -132.714
Base-Backbone interact. energy: -0.007
local terms energy: -160.050547
where:
bonds (distance) C4'-P energy: -21.909
bonds (distance) P-C4' energy: -31.030
flat angles C4'-P-C4' energy: -35.751
flat angles P-C4'-P energy: -25.642
tors. eta vs tors. theta energy: -45.719
Dist. restrs. and SS energy: 2.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -449.606887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.606887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.663774 (E_RNA)
where:
Base-Base interactions energy: -326.365
where: short stacking energy: -118.184
Base-Backbone interact. energy: -0.108
local terms energy: -124.190769
where:
bonds (distance) C4'-P energy: -21.465
bonds (distance) P-C4' energy: -22.610
flat angles C4'-P-C4' energy: -27.434
flat angles P-C4'-P energy: -16.320
tors. eta vs tors. theta energy: -36.362
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -465.698256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.698256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.147736 (E_RNA)
where:
Base-Base interactions energy: -343.258
where: short stacking energy: -126.579
Base-Backbone interact. energy: -0.004
local terms energy: -122.886458
where:
bonds (distance) C4'-P energy: -20.289
bonds (distance) P-C4' energy: -17.140
flat angles C4'-P-C4' energy: -23.905
flat angles P-C4'-P energy: -18.375
tors. eta vs tors. theta energy: -43.177
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: 1
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -547.704146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.704146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.960426 (E_RNA)
where:
Base-Base interactions energy: -391.503
where: short stacking energy: -152.002
Base-Backbone interact. energy: -0.004
local terms energy: -157.339187
where:
bonds (distance) C4'-P energy: -26.641
bonds (distance) P-C4' energy: -19.443
flat angles C4'-P-C4' energy: -34.247
flat angles P-C4'-P energy: -26.211
tors. eta vs tors. theta energy: -50.796
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -540.434076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.434076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.542937 (E_RNA)
where:
Base-Base interactions energy: -382.972
where: short stacking energy: -148.374
Base-Backbone interact. energy: -0.009
local terms energy: -159.941421
where:
bonds (distance) C4'-P energy: -28.647
bonds (distance) P-C4' energy: -28.712
flat angles C4'-P-C4' energy: -30.910
flat angles P-C4'-P energy: -22.623
tors. eta vs tors. theta energy: -49.049
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -534.380014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.380014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.404568 (E_RNA)
where:
Base-Base interactions energy: -385.065
where: short stacking energy: -152.660
Base-Backbone interact. energy: -0.009
local terms energy: -149.330346
where:
bonds (distance) C4'-P energy: -29.537
bonds (distance) P-C4' energy: -25.325
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -18.578
tors. eta vs tors. theta energy: -47.090
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: 4
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -534.872886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.872886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.279785 (E_RNA)
where:
Base-Base interactions energy: -371.611
where: short stacking energy: -140.891
Base-Backbone interact. energy: -0.004
local terms energy: -163.664246
where:
bonds (distance) C4'-P energy: -27.406
bonds (distance) P-C4' energy: -31.484
flat angles C4'-P-C4' energy: -32.038
flat angles P-C4'-P energy: -25.259
tors. eta vs tors. theta energy: -47.477
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: 7
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -526.603790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.603790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.999248 (E_RNA)
where:
Base-Base interactions energy: -375.451
where: short stacking energy: -145.507
Base-Backbone interact. energy: -0.008
local terms energy: -151.540168
where:
bonds (distance) C4'-P energy: -28.322
bonds (distance) P-C4' energy: -26.953
flat angles C4'-P-C4' energy: -27.502
flat angles P-C4'-P energy: -22.553
tors. eta vs tors. theta energy: -46.210
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -507.898444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.898444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.275697 (E_RNA)
where:
Base-Base interactions energy: -364.575
where: short stacking energy: -140.222
Base-Backbone interact. energy: -0.003
local terms energy: -143.828357
where:
bonds (distance) C4'-P energy: -24.156
bonds (distance) P-C4' energy: -18.343
flat angles C4'-P-C4' energy: -33.121
flat angles P-C4'-P energy: -21.671
tors. eta vs tors. theta energy: -46.538
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -503.597251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.597251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.030106 (E_RNA)
where:
Base-Base interactions energy: -363.508
where: short stacking energy: -145.978
Base-Backbone interact. energy: -0.053
local terms energy: -140.469003
where:
bonds (distance) C4'-P energy: -26.059
bonds (distance) P-C4' energy: -20.222
flat angles C4'-P-C4' energy: -28.485
flat angles P-C4'-P energy: -21.679
tors. eta vs tors. theta energy: -44.023
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: 9
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -478.774450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.774450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.683766 (E_RNA)
where:
Base-Base interactions energy: -342.850
where: short stacking energy: -127.287
Base-Backbone interact. energy: -0.022
local terms energy: -136.811280
where:
bonds (distance) C4'-P energy: -22.945
bonds (distance) P-C4' energy: -23.666
flat angles C4'-P-C4' energy: -26.477
flat angles P-C4'-P energy: -17.671
tors. eta vs tors. theta energy: -46.052
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -481.869407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.869407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.998553 (E_RNA)
where:
Base-Base interactions energy: -342.789
where: short stacking energy: -132.256
Base-Backbone interact. energy: -0.026
local terms energy: -139.182979
where:
bonds (distance) C4'-P energy: -15.689
bonds (distance) P-C4' energy: -30.602
flat angles C4'-P-C4' energy: -32.771
flat angles P-C4'-P energy: -19.815
tors. eta vs tors. theta energy: -40.306
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: 222
Temperature: 1.350000
Total energy: -433.701331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.701331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.453050 (E_RNA)
where:
Base-Base interactions energy: -315.666
where: short stacking energy: -114.691
Base-Backbone interact. energy: -0.064
local terms energy: -122.282218
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -26.525
flat angles C4'-P-C4' energy: -24.397
flat angles P-C4'-P energy: -9.558
tors. eta vs tors. theta energy: -36.814
Dist. restrs. and SS energy: 3.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -549.502120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.502120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.710284 (E_RNA)
where:
Base-Base interactions energy: -388.075
where: short stacking energy: -151.763
Base-Backbone interact. energy: -0.001
local terms energy: -161.633898
where:
bonds (distance) C4'-P energy: -28.690
bonds (distance) P-C4' energy: -31.212
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -22.779
tors. eta vs tors. theta energy: -48.945
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -531.344930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.344930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.778687 (E_RNA)
where:
Base-Base interactions energy: -377.614
where: short stacking energy: -148.766
Base-Backbone interact. energy: -0.004
local terms energy: -154.160697
where:
bonds (distance) C4'-P energy: -25.458
bonds (distance) P-C4' energy: -29.040
flat angles C4'-P-C4' energy: -29.702
flat angles P-C4'-P energy: -21.214
tors. eta vs tors. theta energy: -48.746
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -537.017468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.017468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.302797 (E_RNA)
where:
Base-Base interactions energy: -378.543
where: short stacking energy: -148.028
Base-Backbone interact. energy: -0.014
local terms energy: -159.828505
where:
bonds (distance) C4'-P energy: -30.263
bonds (distance) P-C4' energy: -32.226
flat angles C4'-P-C4' energy: -25.242
flat angles P-C4'-P energy: -25.917
tors. eta vs tors. theta energy: -46.181
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -548.421296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.421296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.853462 (E_RNA)
where:
Base-Base interactions energy: -388.501
where: short stacking energy: -152.905
Base-Backbone interact. energy: -0.006
local terms energy: -160.346659
where:
bonds (distance) C4'-P energy: -24.782
bonds (distance) P-C4' energy: -29.995
flat angles C4'-P-C4' energy: -33.429
flat angles P-C4'-P energy: -21.040
tors. eta vs tors. theta energy: -51.100
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: 5, replica: 4
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -525.641809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.641809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.993284 (E_RNA)
where:
Base-Base interactions energy: -375.622
where: short stacking energy: -148.144
Base-Backbone interact. energy: -0.001
local terms energy: -151.158977
where:
bonds (distance) C4'-P energy: -25.825
bonds (distance) P-C4' energy: -21.156
flat angles C4'-P-C4' energy: -32.084
flat angles P-C4'-P energy: -24.611
tors. eta vs tors. theta energy: -47.483
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -506.937817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.937817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.687566 (E_RNA)
where:
Base-Base interactions energy: -359.689
where: short stacking energy: -137.146
Base-Backbone interact. energy: -0.006
local terms energy: -149.053403
where:
bonds (distance) C4'-P energy: -23.849
bonds (distance) P-C4' energy: -28.628
flat angles C4'-P-C4' energy: -33.265
flat angles P-C4'-P energy: -15.564
tors. eta vs tors. theta energy: -47.746
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -493.758038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.758038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.290427 (E_RNA)
where:
Base-Base interactions energy: -359.002
where: short stacking energy: -134.767
Base-Backbone interact. energy: 1.099
local terms energy: -136.643828
where:
bonds (distance) C4'-P energy: -21.110
bonds (distance) P-C4' energy: -21.368
flat angles C4'-P-C4' energy: -28.296
flat angles P-C4'-P energy: -22.465
tors. eta vs tors. theta energy: -43.404
Dist. restrs. and SS energy: 0.532 (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: 3
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -499.263442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.263442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.478029 (E_RNA)
where:
Base-Base interactions energy: -356.964
where: short stacking energy: -135.672
Base-Backbone interact. energy: -0.126
local terms energy: -143.206906
where:
bonds (distance) C4'-P energy: -24.557
bonds (distance) P-C4' energy: -30.026
flat angles C4'-P-C4' energy: -25.242
flat angles P-C4'-P energy: -19.584
tors. eta vs tors. theta energy: -43.797
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -489.348430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.348430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.687067 (E_RNA)
where:
Base-Base interactions energy: -346.429
where: short stacking energy: -125.706
Base-Backbone interact. energy: -0.078
local terms energy: -144.304040
where:
bonds (distance) C4'-P energy: -17.844
bonds (distance) P-C4' energy: -30.320
flat angles C4'-P-C4' energy: -30.935
flat angles P-C4'-P energy: -24.550
tors. eta vs tors. theta energy: -40.655
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -443.666747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.666747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.820774 (E_RNA)
where:
Base-Base interactions energy: -329.358
where: short stacking energy: -128.120
Base-Backbone interact. energy: 0.758
local terms energy: -116.691881
where:
bonds (distance) C4'-P energy: -17.830
bonds (distance) P-C4' energy: -22.554
flat angles C4'-P-C4' energy: -22.920
flat angles P-C4'-P energy: -14.665
tors. eta vs tors. theta energy: -38.723
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -548.357143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.357143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.598694 (E_RNA)
where:
Base-Base interactions energy: -386.951
where: short stacking energy: -152.028
Base-Backbone interact. energy: -0.016
local terms energy: -161.631695
where:
bonds (distance) C4'-P energy: -27.428
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -32.716
flat angles P-C4'-P energy: -21.846
tors. eta vs tors. theta energy: -48.941
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -538.267079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.267079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.758140 (E_RNA)
where:
Base-Base interactions energy: -381.422
where: short stacking energy: -149.530
Base-Backbone interact. energy: -0.126
local terms energy: -157.210018
where:
bonds (distance) C4'-P energy: -27.749
bonds (distance) P-C4' energy: -25.470
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -25.566
tors. eta vs tors. theta energy: -46.933
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: 7
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -531.596158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.596158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.087721 (E_RNA)
where:
Base-Base interactions energy: -374.979
where: short stacking energy: -145.699
Base-Backbone interact. energy: -0.291
local terms energy: -156.817373
where:
bonds (distance) C4'-P energy: -32.593
bonds (distance) P-C4' energy: -29.256
flat angles C4'-P-C4' energy: -30.572
flat angles P-C4'-P energy: -18.812
tors. eta vs tors. theta energy: -45.584
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -516.970209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.970209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.369434 (E_RNA)
where:
Base-Base interactions energy: -370.974
where: short stacking energy: -142.898
Base-Backbone interact. energy: -0.592
local terms energy: -145.803036
where:
bonds (distance) C4'-P energy: -27.589
bonds (distance) P-C4' energy: -24.148
flat angles C4'-P-C4' energy: -28.203
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -43.764
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -519.819331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.819331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.143757 (E_RNA)
where:
Base-Base interactions energy: -372.414
where: short stacking energy: -140.636
Base-Backbone interact. energy: 0.415
local terms energy: -148.144627
where:
bonds (distance) C4'-P energy: -25.039
bonds (distance) P-C4' energy: -26.255
flat angles C4'-P-C4' energy: -29.591
flat angles P-C4'-P energy: -19.915
tors. eta vs tors. theta energy: -47.346
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: 6, replica: 4
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -514.125773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.125773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.389852 (E_RNA)
where:
Base-Base interactions energy: -366.224
where: short stacking energy: -136.674
Base-Backbone interact. energy: -0.000
local terms energy: -148.165322
where:
bonds (distance) C4'-P energy: -22.356
bonds (distance) P-C4' energy: -26.307
flat angles C4'-P-C4' energy: -28.958
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -47.575
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -483.305731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.305731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.183249 (E_RNA)
where:
Base-Base interactions energy: -362.096
where: short stacking energy: -138.488
Base-Backbone interact. energy: -0.006
local terms energy: -122.081617
where:
bonds (distance) C4'-P energy: -23.804
bonds (distance) P-C4' energy: -4.556
flat angles C4'-P-C4' energy: -31.925
flat angles P-C4'-P energy: -23.703
tors. eta vs tors. theta energy: -38.093
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -487.456966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.456966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.715885 (E_RNA)
where:
Base-Base interactions energy: -353.816
where: short stacking energy: -131.471
Base-Backbone interact. energy: -0.002
local terms energy: -133.897963
where:
bonds (distance) C4'-P energy: -27.093
bonds (distance) P-C4' energy: -21.588
flat angles C4'-P-C4' energy: -26.232
flat angles P-C4'-P energy: -16.637
tors. eta vs tors. theta energy: -42.348
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -470.327550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.327550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.530664 (E_RNA)
where:
Base-Base interactions energy: -337.208
where: short stacking energy: -130.596
Base-Backbone interact. energy: -0.100
local terms energy: -136.218589
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -24.719
flat angles C4'-P-C4' energy: -27.027
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -39.888
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -428.612031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.612031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.084237 (E_RNA)
where:
Base-Base interactions energy: -312.210
where: short stacking energy: -118.771
Base-Backbone interact. energy: -0.093
local terms energy: -119.505460
where:
bonds (distance) C4'-P energy: -24.318
bonds (distance) P-C4' energy: -21.491
flat angles C4'-P-C4' energy: -18.750
flat angles P-C4'-P energy: -18.764
tors. eta vs tors. theta energy: -36.183
Dist. restrs. and SS energy: 2.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -547.064096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.064096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.223982 (E_RNA)
where:
Base-Base interactions energy: -381.322
where: short stacking energy: -151.025
Base-Backbone interact. energy: -0.027
local terms energy: -166.478958
where:
bonds (distance) C4'-P energy: -30.655
bonds (distance) P-C4' energy: -30.139
flat angles C4'-P-C4' energy: -33.162
flat angles P-C4'-P energy: -24.742
tors. eta vs tors. theta energy: -47.780
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -537.449743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.449743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.566926 (E_RNA)
where:
Base-Base interactions energy: -389.355
where: short stacking energy: -150.989
Base-Backbone interact. energy: -0.002
local terms energy: -149.210041
where:
bonds (distance) C4'-P energy: -30.525
bonds (distance) P-C4' energy: -24.969
flat angles C4'-P-C4' energy: -26.619
flat angles P-C4'-P energy: -21.480
tors. eta vs tors. theta energy: -45.616
Dist. restrs. and SS energy: 1.117 (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: 225
Temperature: 1.000000
Total energy: -535.488931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.488931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.722196 (E_RNA)
where:
Base-Base interactions energy: -382.019
where: short stacking energy: -154.630
Base-Backbone interact. energy: -0.002
local terms energy: -153.701318
where:
bonds (distance) C4'-P energy: -26.628
bonds (distance) P-C4' energy: -25.155
flat angles C4'-P-C4' energy: -28.221
flat angles P-C4'-P energy: -22.256
tors. eta vs tors. theta energy: -51.442
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -530.221800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.221800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.704984 (E_RNA)
where:
Base-Base interactions energy: -366.272
where: short stacking energy: -145.514
Base-Backbone interact. energy: -0.003
local terms energy: -164.429554
where:
bonds (distance) C4'-P energy: -28.032
bonds (distance) P-C4' energy: -31.167
flat angles C4'-P-C4' energy: -31.898
flat angles P-C4'-P energy: -24.402
tors. eta vs tors. theta energy: -48.932
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: 5, replica: 10
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -520.740972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.740972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.094645 (E_RNA)
where:
Base-Base interactions energy: -367.686
where: short stacking energy: -140.427
Base-Backbone interact. energy: -0.031
local terms energy: -153.378105
where:
bonds (distance) C4'-P energy: -25.058
bonds (distance) P-C4' energy: -28.286
flat angles C4'-P-C4' energy: -32.165
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -45.420
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: 4
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -515.541182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.541182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.657199 (E_RNA)
where:
Base-Base interactions energy: -364.475
where: short stacking energy: -140.092
Base-Backbone interact. energy: -0.000
local terms energy: -151.181419
where:
bonds (distance) C4'-P energy: -19.238
bonds (distance) P-C4' energy: -32.325
flat angles C4'-P-C4' energy: -29.913
flat angles P-C4'-P energy: -24.203
tors. eta vs tors. theta energy: -45.502
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -489.849457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.849457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.743050 (E_RNA)
where:
Base-Base interactions energy: -348.543
where: short stacking energy: -130.849
Base-Backbone interact. energy: -0.690
local terms energy: -141.509784
where:
bonds (distance) C4'-P energy: -22.715
bonds (distance) P-C4' energy: -21.204
flat angles C4'-P-C4' energy: -29.623
flat angles P-C4'-P energy: -21.758
tors. eta vs tors. theta energy: -46.210
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -488.554004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.554004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.858043 (E_RNA)
where:
Base-Base interactions energy: -353.074
where: short stacking energy: -133.704
Base-Backbone interact. energy: -0.080
local terms energy: -135.704009
where:
bonds (distance) C4'-P energy: -23.471
bonds (distance) P-C4' energy: -23.855
flat angles C4'-P-C4' energy: -26.954
flat angles P-C4'-P energy: -16.473
tors. eta vs tors. theta energy: -44.951
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: 3
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -461.829391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.829391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.247691 (E_RNA)
where:
Base-Base interactions energy: -343.217
where: short stacking energy: -133.670
Base-Backbone interact. energy: -0.056
local terms energy: -118.975047
where:
bonds (distance) C4'-P energy: -22.190
bonds (distance) P-C4' energy: -15.415
flat angles C4'-P-C4' energy: -23.903
flat angles P-C4'-P energy: -17.399
tors. eta vs tors. theta energy: -40.067
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -433.873927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.873927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.766139 (E_RNA)
where:
Base-Base interactions energy: -322.791
where: short stacking energy: -111.984
Base-Backbone interact. energy: -0.007
local terms energy: -116.020024
where:
bonds (distance) C4'-P energy: -23.213
bonds (distance) P-C4' energy: -20.452
flat angles C4'-P-C4' energy: -21.754
flat angles P-C4'-P energy: -14.885
tors. eta vs tors. theta energy: -35.715
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.052 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -538.388096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.388096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.530572 (E_RNA)
where:
Base-Base interactions energy: -377.795
where: short stacking energy: -143.434
Base-Backbone interact. energy: -0.007
local terms energy: -160.728306
where:
bonds (distance) C4'-P energy: -27.395
bonds (distance) P-C4' energy: -28.960
flat angles C4'-P-C4' energy: -33.820
flat angles P-C4'-P energy: -25.624
tors. eta vs tors. theta energy: -44.929
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: 6
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -540.478527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.478527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.803431 (E_RNA)
where:
Base-Base interactions energy: -384.113
where: short stacking energy: -150.132
Base-Backbone interact. energy: -0.001
local terms energy: -156.688808
where:
bonds (distance) C4'-P energy: -30.052
bonds (distance) P-C4' energy: -23.570
flat angles C4'-P-C4' energy: -30.610
flat angles P-C4'-P energy: -24.546
tors. eta vs tors. theta energy: -47.911
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: 3, replica: 5
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -541.622537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.622537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.159016 (E_RNA)
where:
Base-Base interactions energy: -384.766
where: short stacking energy: -149.720
Base-Backbone interact. energy: -0.552
local terms energy: -157.137522
where:
bonds (distance) C4'-P energy: -19.915
bonds (distance) P-C4' energy: -30.750
flat angles C4'-P-C4' energy: -32.199
flat angles P-C4'-P energy: -25.155
tors. eta vs tors. theta energy: -49.118
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -535.833868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.833868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.016327 (E_RNA)
where:
Base-Base interactions energy: -378.367
where: short stacking energy: -145.170
Base-Backbone interact. energy: -0.003
local terms energy: -157.646822
where:
bonds (distance) C4'-P energy: -30.577
bonds (distance) P-C4' energy: -23.564
flat angles C4'-P-C4' energy: -32.900
flat angles P-C4'-P energy: -22.854
tors. eta vs tors. theta energy: -47.752
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: 4
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -512.108981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.486812 (E_RNA)
where:
Base-Base interactions energy: -365.757
where: short stacking energy: -143.804
Base-Backbone interact. energy: -0.004
local terms energy: -149.197520
where:
bonds (distance) C4'-P energy: -22.896
bonds (distance) P-C4' energy: -30.800
flat angles C4'-P-C4' energy: -25.271
flat angles P-C4'-P energy: -22.933
tors. eta vs tors. theta energy: -47.298
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -507.773279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.773279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.256059 (E_RNA)
where:
Base-Base interactions energy: -364.941
where: short stacking energy: -138.967
Base-Backbone interact. energy: -0.394
local terms energy: -143.762914
where:
bonds (distance) C4'-P energy: -15.856
bonds (distance) P-C4' energy: -25.764
flat angles C4'-P-C4' energy: -30.844
flat angles P-C4'-P energy: -21.309
tors. eta vs tors. theta energy: -49.990
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -490.336783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.336783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.494275 (E_RNA)
where:
Base-Base interactions energy: -355.345
where: short stacking energy: -137.949
Base-Backbone interact. energy: 0.466
local terms energy: -135.916910
where:
bonds (distance) C4'-P energy: -21.784
bonds (distance) P-C4' energy: -23.571
flat angles C4'-P-C4' energy: -24.526
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -44.097
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -488.076689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.076689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.380014 (E_RNA)
where:
Base-Base interactions energy: -350.277
where: short stacking energy: -131.505
Base-Backbone interact. energy: -0.015
local terms energy: -138.276588
where:
bonds (distance) C4'-P energy: -20.853
bonds (distance) P-C4' energy: -22.122
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -20.920
tors. eta vs tors. theta energy: -45.777
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -487.527848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.527848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.973481 (E_RNA)
where:
Base-Base interactions energy: -358.614
where: short stacking energy: -140.862
Base-Backbone interact. energy: -0.032
local terms energy: -129.326890
where:
bonds (distance) C4'-P energy: -20.362
bonds (distance) P-C4' energy: -19.986
flat angles C4'-P-C4' energy: -23.337
flat angles P-C4'-P energy: -22.790
tors. eta vs tors. theta energy: -42.852
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -423.328311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.328311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.297468 (E_RNA)
where:
Base-Base interactions energy: -306.816
where: short stacking energy: -109.398
Base-Backbone interact. energy: 0.349
local terms energy: -119.370571
where:
bonds (distance) C4'-P energy: -25.319
bonds (distance) P-C4' energy: -23.461
flat angles C4'-P-C4' energy: -25.415
flat angles P-C4'-P energy: -7.873
tors. eta vs tors. theta energy: -37.302
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -538.392615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.392615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.627128 (E_RNA)
where:
Base-Base interactions energy: -381.963
where: short stacking energy: -153.277
Base-Backbone interact. energy: -0.013
local terms energy: -156.767022
where:
bonds (distance) C4'-P energy: -29.139
bonds (distance) P-C4' energy: -25.641
flat angles C4'-P-C4' energy: -33.130
flat angles P-C4'-P energy: -23.786
tors. eta vs tors. theta energy: -45.071
Dist. restrs. and SS energy: 0.235 (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: 5
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -535.931572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.931572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.236276 (E_RNA)
where:
Base-Base interactions energy: -375.410
where: short stacking energy: -139.868
Base-Backbone interact. energy: -0.008
local terms energy: -160.817412
where:
bonds (distance) C4'-P energy: -25.967
bonds (distance) P-C4' energy: -30.970
flat angles C4'-P-C4' energy: -35.599
flat angles P-C4'-P energy: -22.768
tors. eta vs tors. theta energy: -45.514
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -527.217528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.217528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.029793 (E_RNA)
where:
Base-Base interactions energy: -377.586
where: short stacking energy: -152.222
Base-Backbone interact. energy: -0.158
local terms energy: -153.372399
where:
bonds (distance) C4'-P energy: -28.100
bonds (distance) P-C4' energy: -26.347
flat angles C4'-P-C4' energy: -31.052
flat angles P-C4'-P energy: -20.283
tors. eta vs tors. theta energy: -47.590
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.087 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -522.035729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.035729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.260364 (E_RNA)
where:
Base-Base interactions energy: -371.796
where: short stacking energy: -143.422
Base-Backbone interact. energy: -0.001
local terms energy: -150.463851
where:
bonds (distance) C4'-P energy: -22.030
bonds (distance) P-C4' energy: -26.526
flat angles C4'-P-C4' energy: -32.016
flat angles P-C4'-P energy: -22.273
tors. eta vs tors. theta energy: -47.618
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -512.693774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.693774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.749788 (E_RNA)
where:
Base-Base interactions energy: -365.253
where: short stacking energy: -141.125
Base-Backbone interact. energy: -0.001
local terms energy: -147.761060
where:
bonds (distance) C4'-P energy: -23.713
bonds (distance) P-C4' energy: -27.194
flat angles C4'-P-C4' energy: -33.944
flat angles P-C4'-P energy: -18.182
tors. eta vs tors. theta energy: -44.728
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -486.621214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.621214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.041721 (E_RNA)
where:
Base-Base interactions energy: -355.286
where: short stacking energy: -134.846
Base-Backbone interact. energy: -0.010
local terms energy: -131.975186
where:
bonds (distance) C4'-P energy: -19.366
bonds (distance) P-C4' energy: -22.820
flat angles C4'-P-C4' energy: -27.971
flat angles P-C4'-P energy: -19.231
tors. eta vs tors. theta energy: -42.587
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -502.948717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.948717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.743614 (E_RNA)
where:
Base-Base interactions energy: -355.451
where: short stacking energy: -138.431
Base-Backbone interact. energy: -0.001
local terms energy: -149.381468
where:
bonds (distance) C4'-P energy: -28.145
bonds (distance) P-C4' energy: -21.718
flat angles C4'-P-C4' energy: -33.934
flat angles P-C4'-P energy: -19.506
tors. eta vs tors. theta energy: -46.079
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -496.167087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.167087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.459151 (E_RNA)
where:
Base-Base interactions energy: -348.604
where: short stacking energy: -132.510
Base-Backbone interact. energy: -0.594
local terms energy: -147.477704
where:
bonds (distance) C4'-P energy: -21.845
bonds (distance) P-C4' energy: -29.559
flat angles C4'-P-C4' energy: -25.865
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -47.738
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -471.881797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.881797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.299233 (E_RNA)
where:
Base-Base interactions energy: -344.405
where: short stacking energy: -122.204
Base-Backbone interact. energy: -0.101
local terms energy: -127.793086
where:
bonds (distance) C4'-P energy: -22.604
bonds (distance) P-C4' energy: -22.514
flat angles C4'-P-C4' energy: -24.114
flat angles P-C4'-P energy: -18.300
tors. eta vs tors. theta energy: -40.261
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -444.342242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.342242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.883052 (E_RNA)
where:
Base-Base interactions energy: -325.805
where: short stacking energy: -125.908
Base-Backbone interact. energy: -0.459
local terms energy: -118.989626
where:
bonds (distance) C4'-P energy: -16.265
bonds (distance) P-C4' energy: -20.540
flat angles C4'-P-C4' energy: -24.080
flat angles P-C4'-P energy: -17.641
tors. eta vs tors. theta energy: -40.463
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -558.811115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.811115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.960949 (E_RNA)
where:
Base-Base interactions energy: -387.984
where: short stacking energy: -153.403
Base-Backbone interact. energy: -0.007
local terms energy: -171.007866
where:
bonds (distance) C4'-P energy: -30.068
bonds (distance) P-C4' energy: -31.319
flat angles C4'-P-C4' energy: -34.220
flat angles P-C4'-P energy: -23.133
tors. eta vs tors. theta energy: -52.267
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -534.918862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.918862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.143455 (E_RNA)
where:
Base-Base interactions energy: -379.739
where: short stacking energy: -147.948
Base-Backbone interact. energy: -0.003
local terms energy: -155.401690
where:
bonds (distance) C4'-P energy: -23.017
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -29.628
flat angles P-C4'-P energy: -25.781
tors. eta vs tors. theta energy: -48.114
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: 4
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -526.244618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.244618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.509130 (E_RNA)
where:
Base-Base interactions energy: -380.338
where: short stacking energy: -148.837
Base-Backbone interact. energy: -0.002
local terms energy: -147.169642
where:
bonds (distance) C4'-P energy: -16.693
bonds (distance) P-C4' energy: -30.886
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -19.963
tors. eta vs tors. theta energy: -50.068
Dist. restrs. and SS energy: 1.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -526.202008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.202008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.813089 (E_RNA)
where:
Base-Base interactions energy: -372.111
where: short stacking energy: -147.453
Base-Backbone interact. energy: -0.003
local terms energy: -154.698653
where:
bonds (distance) C4'-P energy: -26.463
bonds (distance) P-C4' energy: -28.384
flat angles C4'-P-C4' energy: -29.790
flat angles P-C4'-P energy: -18.159
tors. eta vs tors. theta energy: -51.902
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: 5, replica: 1
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -507.640119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.640119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.086947 (E_RNA)
where:
Base-Base interactions energy: -361.553
where: short stacking energy: -139.693
Base-Backbone interact. energy: -0.393
local terms energy: -146.181893
where:
bonds (distance) C4'-P energy: -23.908
bonds (distance) P-C4' energy: -24.021
flat angles C4'-P-C4' energy: -31.821
flat angles P-C4'-P energy: -20.875
tors. eta vs tors. theta energy: -45.557
Dist. restrs. and SS energy: 0.447 (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: 2
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -483.240182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.240182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.651200 (E_RNA)
where:
Base-Base interactions energy: -345.608
where: short stacking energy: -132.616
Base-Backbone interact. energy: -0.862
local terms energy: -137.181512
where:
bonds (distance) C4'-P energy: -22.150
bonds (distance) P-C4' energy: -20.051
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -39.854
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -493.801443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.801443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.591919 (E_RNA)
where:
Base-Base interactions energy: -346.816
where: short stacking energy: -132.224
Base-Backbone interact. energy: 0.232
local terms energy: -148.207544
where:
bonds (distance) C4'-P energy: -19.519
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -34.493
flat angles P-C4'-P energy: -21.623
tors. eta vs tors. theta energy: -44.274
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -484.745004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.745004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.975013 (E_RNA)
where:
Base-Base interactions energy: -356.139
where: short stacking energy: -139.575
Base-Backbone interact. energy: -0.121
local terms energy: -132.352460
where:
bonds (distance) C4'-P energy: -24.111
bonds (distance) P-C4' energy: -15.605
flat angles C4'-P-C4' energy: -27.342
flat angles P-C4'-P energy: -18.662
tors. eta vs tors. theta energy: -46.633
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.638 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -480.096504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.096504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.022990 (E_RNA)
where:
Base-Base interactions energy: -346.549
where: short stacking energy: -124.330
Base-Backbone interact. energy: 0.152
local terms energy: -134.625970
where:
bonds (distance) C4'-P energy: -20.357
bonds (distance) P-C4' energy: -25.326
flat angles C4'-P-C4' energy: -28.736
flat angles P-C4'-P energy: -20.710
tors. eta vs tors. theta energy: -39.496
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -429.918715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.918715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.610974 (E_RNA)
where:
Base-Base interactions energy: -309.143
where: short stacking energy: -114.839
Base-Backbone interact. energy: -0.269
local terms energy: -126.199035
where:
bonds (distance) C4'-P energy: -23.519
bonds (distance) P-C4' energy: -19.885
flat angles C4'-P-C4' energy: -24.906
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -37.650
Dist. restrs. and SS energy: 5.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -549.989407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.989407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.092796 (E_RNA)
where:
Base-Base interactions energy: -378.694
where: short stacking energy: -144.304
Base-Backbone interact. energy: -0.003
local terms energy: -172.453339
where:
bonds (distance) C4'-P energy: -30.432
bonds (distance) P-C4' energy: -32.961
flat angles C4'-P-C4' energy: -34.031
flat angles P-C4'-P energy: -25.712
tors. eta vs tors. theta energy: -49.318
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -532.464594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.464594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.718073 (E_RNA)
where:
Base-Base interactions energy: -373.387
where: short stacking energy: -141.731
Base-Backbone interact. energy: -0.006
local terms energy: -159.325404
where:
bonds (distance) C4'-P energy: -24.050
bonds (distance) P-C4' energy: -31.636
flat angles C4'-P-C4' energy: -34.150
flat angles P-C4'-P energy: -23.409
tors. eta vs tors. theta energy: -46.080
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -531.761050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.761050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.912697 (E_RNA)
where:
Base-Base interactions energy: -372.180
where: short stacking energy: -138.925
Base-Backbone interact. energy: -0.001
local terms energy: -159.731809
where:
bonds (distance) C4'-P energy: -30.627
bonds (distance) P-C4' energy: -29.372
flat angles C4'-P-C4' energy: -31.586
flat angles P-C4'-P energy: -23.392
tors. eta vs tors. theta energy: -44.755
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: 1
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -524.697320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.697320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.315639 (E_RNA)
where:
Base-Base interactions energy: -367.516
where: short stacking energy: -142.793
Base-Backbone interact. energy: -0.075
local terms energy: -157.724494
where:
bonds (distance) C4'-P energy: -26.719
bonds (distance) P-C4' energy: -29.391
flat angles C4'-P-C4' energy: -33.352
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -46.212
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: 5, replica: 6
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -514.513518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.513518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.901156 (E_RNA)
where:
Base-Base interactions energy: -366.709
where: short stacking energy: -139.676
Base-Backbone interact. energy: -0.212
local terms energy: -147.979908
where:
bonds (distance) C4'-P energy: -27.216
bonds (distance) P-C4' energy: -18.032
flat angles C4'-P-C4' energy: -35.792
flat angles P-C4'-P energy: -21.203
tors. eta vs tors. theta energy: -45.738
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -499.496708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.496708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.644847 (E_RNA)
where:
Base-Base interactions energy: -361.003
where: short stacking energy: -137.569
Base-Backbone interact. energy: -0.056
local terms energy: -140.107216
where:
bonds (distance) C4'-P energy: -23.288
bonds (distance) P-C4' energy: -24.809
flat angles C4'-P-C4' energy: -28.994
flat angles P-C4'-P energy: -18.237
tors. eta vs tors. theta energy: -44.779
Dist. restrs. and SS energy: 1.148 (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: 2
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -495.754242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.754242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.041724 (E_RNA)
where:
Base-Base interactions energy: -358.419
where: short stacking energy: -139.503
Base-Backbone interact. energy: 0.448
local terms energy: -139.170297
where:
bonds (distance) C4'-P energy: -20.905
bonds (distance) P-C4' energy: -27.842
flat angles C4'-P-C4' energy: -23.574
flat angles P-C4'-P energy: -19.637
tors. eta vs tors. theta energy: -47.212
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -484.853319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.853319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.131259 (E_RNA)
where:
Base-Base interactions energy: -362.514
where: short stacking energy: -140.844
Base-Backbone interact. energy: -0.008
local terms energy: -122.609857
where:
bonds (distance) C4'-P energy: -12.816
bonds (distance) P-C4' energy: -21.552
flat angles C4'-P-C4' energy: -24.725
flat angles P-C4'-P energy: -19.544
tors. eta vs tors. theta energy: -43.973
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: 3
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -470.582753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.582753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.882315 (E_RNA)
where:
Base-Base interactions energy: -336.733
where: short stacking energy: -127.859
Base-Backbone interact. energy: -0.002
local terms energy: -134.253323
where:
bonds (distance) C4'-P energy: -24.868
bonds (distance) P-C4' energy: -28.521
flat angles C4'-P-C4' energy: -27.324
flat angles P-C4'-P energy: -14.294
tors. eta vs tors. theta energy: -39.246
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -427.697972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.697972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.370716 (E_RNA)
where:
Base-Base interactions energy: -320.432
where: short stacking energy: -112.504
Base-Backbone interact. energy: -0.170
local terms energy: -107.768183
where:
bonds (distance) C4'-P energy: -15.913
bonds (distance) P-C4' energy: -16.439
flat angles C4'-P-C4' energy: -22.201
flat angles P-C4'-P energy: -20.984
tors. eta vs tors. theta energy: -32.231
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: 1, replica: 5
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -545.061288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.061288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.913348 (E_RNA)
where:
Base-Base interactions energy: -383.105
where: short stacking energy: -149.619
Base-Backbone interact. energy: -0.016
local terms energy: -162.792695
where:
bonds (distance) C4'-P energy: -24.424
bonds (distance) P-C4' energy: -31.908
flat angles C4'-P-C4' energy: -33.276
flat angles P-C4'-P energy: -23.602
tors. eta vs tors. theta energy: -49.581
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -544.062590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.062590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.733478 (E_RNA)
where:
Base-Base interactions energy: -389.036
where: short stacking energy: -149.887
Base-Backbone interact. energy: -0.003
local terms energy: -155.694325
where:
bonds (distance) C4'-P energy: -29.320
bonds (distance) P-C4' energy: -22.968
flat angles C4'-P-C4' energy: -32.959
flat angles P-C4'-P energy: -20.769
tors. eta vs tors. theta energy: -49.678
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -523.444363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.444363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.603898 (E_RNA)
where:
Base-Base interactions energy: -379.614
where: short stacking energy: -146.759
Base-Backbone interact. energy: 0.213
local terms energy: -145.203327
where:
bonds (distance) C4'-P energy: -22.790
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -18.431
tors. eta vs tors. theta energy: -48.797
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -522.703583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.703583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.913384 (E_RNA)
where:
Base-Base interactions energy: -374.849
where: short stacking energy: -144.527
Base-Backbone interact. energy: -0.235
local terms energy: -148.954689
where:
bonds (distance) C4'-P energy: -21.377
bonds (distance) P-C4' energy: -24.332
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -26.237
tors. eta vs tors. theta energy: -47.130
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -508.428998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.428998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.200884 (E_RNA)
where:
Base-Base interactions energy: -362.202
where: short stacking energy: -130.761
Base-Backbone interact. energy: 2.010
local terms energy: -149.008869
where:
bonds (distance) C4'-P energy: -23.424
bonds (distance) P-C4' energy: -26.264
flat angles C4'-P-C4' energy: -30.003
flat angles P-C4'-P energy: -22.506
tors. eta vs tors. theta energy: -46.812
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: 6, replica: 6
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -510.944389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.944389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.350136 (E_RNA)
where:
Base-Base interactions energy: -356.824
where: short stacking energy: -136.455
Base-Backbone interact. energy: -0.010
local terms energy: -154.516082
where:
bonds (distance) C4'-P energy: -28.916
bonds (distance) P-C4' energy: -23.552
flat angles C4'-P-C4' energy: -31.184
flat angles P-C4'-P energy: -24.351
tors. eta vs tors. theta energy: -46.513
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -490.493520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.493520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.781795 (E_RNA)
where:
Base-Base interactions energy: -355.558
where: short stacking energy: -134.762
Base-Backbone interact. energy: -0.023
local terms energy: -135.200680
where:
bonds (distance) C4'-P energy: -19.215
bonds (distance) P-C4' energy: -24.169
flat angles C4'-P-C4' energy: -25.386
flat angles P-C4'-P energy: -22.021
tors. eta vs tors. theta energy: -44.410
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: 2
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -482.188184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.188184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.553184 (E_RNA)
where:
Base-Base interactions energy: -342.871
where: short stacking energy: -128.423
Base-Backbone interact. energy: -0.081
local terms energy: -139.601080
where:
bonds (distance) C4'-P energy: -19.418
bonds (distance) P-C4' energy: -23.868
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -19.921
tors. eta vs tors. theta energy: -45.552
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: 3
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -479.652408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.652408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.020467 (E_RNA)
where:
Base-Base interactions energy: -359.686
where: short stacking energy: -136.084
Base-Backbone interact. energy: -0.006
local terms energy: -121.527384
where:
bonds (distance) C4'-P energy: -10.664
bonds (distance) P-C4' energy: -17.817
flat angles C4'-P-C4' energy: -24.327
flat angles P-C4'-P energy: -21.262
tors. eta vs tors. theta energy: -47.457
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -424.049346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.049346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.652288 (E_RNA)
where:
Base-Base interactions energy: -314.361
where: short stacking energy: -120.371
Base-Backbone interact. energy: -0.532
local terms energy: -113.856647
where:
bonds (distance) C4'-P energy: -20.372
bonds (distance) P-C4' energy: -21.365
flat angles C4'-P-C4' energy: -23.696
flat angles P-C4'-P energy: -15.160
tors. eta vs tors. theta energy: -33.264
Dist. restrs. and SS energy: 3.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -540.216518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.216518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.370479 (E_RNA)
where:
Base-Base interactions energy: -379.672
where: short stacking energy: -146.935
Base-Backbone interact. energy: -0.012
local terms energy: -161.160971
where:
bonds (distance) C4'-P energy: -26.881
bonds (distance) P-C4' energy: -27.002
flat angles C4'-P-C4' energy: -30.976
flat angles P-C4'-P energy: -28.138
tors. eta vs tors. theta energy: -48.164
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -534.260693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.260693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.308748 (E_RNA)
where:
Base-Base interactions energy: -383.596
where: short stacking energy: -150.683
Base-Backbone interact. energy: -0.124
local terms energy: -150.588937
where:
bonds (distance) C4'-P energy: -29.534
bonds (distance) P-C4' energy: -25.771
flat angles C4'-P-C4' energy: -27.821
flat angles P-C4'-P energy: -21.823
tors. eta vs tors. theta energy: -45.640
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: 3, replica: 7
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -523.218630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.218630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.814454 (E_RNA)
where:
Base-Base interactions energy: -378.943
where: short stacking energy: -142.861
Base-Backbone interact. energy: -0.001
local terms energy: -144.870464
where:
bonds (distance) C4'-P energy: -23.717
bonds (distance) P-C4' energy: -24.667
flat angles C4'-P-C4' energy: -30.623
flat angles P-C4'-P energy: -20.077
tors. eta vs tors. theta energy: -45.786
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: 4, replica: 10
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -528.114909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.114909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.850608 (E_RNA)
where:
Base-Base interactions energy: -372.906
where: short stacking energy: -148.590
Base-Backbone interact. energy: -0.019
local terms energy: -156.252986
where:
bonds (distance) C4'-P energy: -30.570
bonds (distance) P-C4' energy: -26.855
flat angles C4'-P-C4' energy: -33.796
flat angles P-C4'-P energy: -19.746
tors. eta vs tors. theta energy: -45.286
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -514.540439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.540439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.043964 (E_RNA)
where:
Base-Base interactions energy: -358.556
where: short stacking energy: -131.929
Base-Backbone interact. energy: -0.068
local terms energy: -156.659890
where:
bonds (distance) C4'-P energy: -20.872
bonds (distance) P-C4' energy: -31.816
flat angles C4'-P-C4' energy: -34.246
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -46.823
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -494.626017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.626017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.904619 (E_RNA)
where:
Base-Base interactions energy: -355.924
where: short stacking energy: -136.046
Base-Backbone interact. energy: -0.731
local terms energy: -138.249543
where:
bonds (distance) C4'-P energy: -22.773
bonds (distance) P-C4' energy: -27.338
flat angles C4'-P-C4' energy: -28.478
flat angles P-C4'-P energy: -14.980
tors. eta vs tors. theta energy: -44.680
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -489.816321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.816321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.325815 (E_RNA)
where:
Base-Base interactions energy: -353.362
where: short stacking energy: -129.633
Base-Backbone interact. energy: -0.112
local terms energy: -136.851823
where:
bonds (distance) C4'-P energy: -21.237
bonds (distance) P-C4' energy: -29.504
flat angles C4'-P-C4' energy: -26.601
flat angles P-C4'-P energy: -18.165
tors. eta vs tors. theta energy: -41.346
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: 3
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -488.752354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.752354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.304970 (E_RNA)
where:
Base-Base interactions energy: -353.548
where: short stacking energy: -139.705
Base-Backbone interact. energy: -0.201
local terms energy: -135.556358
where:
bonds (distance) C4'-P energy: -23.176
bonds (distance) P-C4' energy: -18.477
flat angles C4'-P-C4' energy: -25.918
flat angles P-C4'-P energy: -22.342
tors. eta vs tors. theta energy: -45.644
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -490.329908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.329908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.945795 (E_RNA)
where:
Base-Base interactions energy: -347.880
where: short stacking energy: -133.381
Base-Backbone interact. energy: -0.044
local terms energy: -143.022192
where:
bonds (distance) C4'-P energy: -27.890
bonds (distance) P-C4' energy: -23.992
flat angles C4'-P-C4' energy: -25.177
flat angles P-C4'-P energy: -21.730
tors. eta vs tors. theta energy: -44.233
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -434.202613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.202613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.568017 (E_RNA)
where:
Base-Base interactions energy: -309.158
where: short stacking energy: -112.715
Base-Backbone interact. energy: -0.093
local terms energy: -126.317125
where:
bonds (distance) C4'-P energy: -19.975
bonds (distance) P-C4' energy: -29.832
flat angles C4'-P-C4' energy: -28.624
flat angles P-C4'-P energy: -14.102
tors. eta vs tors. theta energy: -33.784
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -541.843059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.843059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.345450 (E_RNA)
where:
Base-Base interactions energy: -388.145
where: short stacking energy: -151.143
Base-Backbone interact. energy: -0.002
local terms energy: -154.198895
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -28.676
flat angles C4'-P-C4' energy: -30.455
flat angles P-C4'-P energy: -21.872
tors. eta vs tors. theta energy: -46.904
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -546.770227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.770227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.225105 (E_RNA)
where:
Base-Base interactions energy: -391.615
where: short stacking energy: -159.630
Base-Backbone interact. energy: -0.063
local terms energy: -156.472578
where:
bonds (distance) C4'-P energy: -19.507
bonds (distance) P-C4' energy: -31.753
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -23.961
tors. eta vs tors. theta energy: -49.306
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -523.824609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.824609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.130961 (E_RNA)
where:
Base-Base interactions energy: -369.639
where: short stacking energy: -146.190
Base-Backbone interact. energy: -0.565
local terms energy: -153.927642
where:
bonds (distance) C4'-P energy: -23.108
bonds (distance) P-C4' energy: -28.466
flat angles C4'-P-C4' energy: -33.945
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -47.736
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -522.177309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.177309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.618120 (E_RNA)
where:
Base-Base interactions energy: -368.369
where: short stacking energy: -142.063
Base-Backbone interact. energy: -0.027
local terms energy: -154.221899
where:
bonds (distance) C4'-P energy: -28.603
bonds (distance) P-C4' energy: -30.313
flat angles C4'-P-C4' energy: -29.476
flat angles P-C4'-P energy: -18.003
tors. eta vs tors. theta energy: -47.827
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -518.954448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.954448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.495354 (E_RNA)
where:
Base-Base interactions energy: -367.896
where: short stacking energy: -145.208
Base-Backbone interact. energy: -0.001
local terms energy: -151.660429
where:
bonds (distance) C4'-P energy: -27.855
bonds (distance) P-C4' energy: -25.742
flat angles C4'-P-C4' energy: -31.662
flat angles P-C4'-P energy: -19.552
tors. eta vs tors. theta energy: -46.850
Dist. restrs. and SS energy: 0.541 (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: 6
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -505.636900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.636900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.817156 (E_RNA)
where:
Base-Base interactions energy: -352.323
where: short stacking energy: -138.518
Base-Backbone interact. energy: -0.054
local terms energy: -153.440046
where:
bonds (distance) C4'-P energy: -23.338
bonds (distance) P-C4' energy: -30.049
flat angles C4'-P-C4' energy: -31.858
flat angles P-C4'-P energy: -22.262
tors. eta vs tors. theta energy: -45.934
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: 3
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -487.351840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.351840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.994095 (E_RNA)
where:
Base-Base interactions energy: -347.622
where: short stacking energy: -132.509
Base-Backbone interact. energy: -0.091
local terms energy: -140.280633
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -25.296
flat angles C4'-P-C4' energy: -28.591
flat angles P-C4'-P energy: -20.378
tors. eta vs tors. theta energy: -43.342
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: 8, replica: 9
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -487.334159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.334159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.530857 (E_RNA)
where:
Base-Base interactions energy: -352.690
where: short stacking energy: -133.392
Base-Backbone interact. energy: -0.001
local terms energy: -134.839353
where:
bonds (distance) C4'-P energy: -23.982
bonds (distance) P-C4' energy: -29.449
flat angles C4'-P-C4' energy: -25.328
flat angles P-C4'-P energy: -13.978
tors. eta vs tors. theta energy: -42.103
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: 2
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -495.100919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.100919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.500550 (E_RNA)
where:
Base-Base interactions energy: -358.850
where: short stacking energy: -136.344
Base-Backbone interact. energy: -0.000
local terms energy: -136.650158
where:
bonds (distance) C4'-P energy: -22.566
bonds (distance) P-C4' energy: -21.057
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -15.739
tors. eta vs tors. theta energy: -46.801
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -442.401686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.401686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.206233 (E_RNA)
where:
Base-Base interactions energy: -315.592
where: short stacking energy: -119.286
Base-Backbone interact. energy: 0.552
local terms energy: -129.797252
where:
bonds (distance) C4'-P energy: -25.564
bonds (distance) P-C4' energy: -26.065
flat angles C4'-P-C4' energy: -18.197
flat angles P-C4'-P energy: -24.251
tors. eta vs tors. theta energy: -35.720
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -543.173070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.173070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.566614 (E_RNA)
where:
Base-Base interactions energy: -378.378
where: short stacking energy: -148.849
Base-Backbone interact. energy: -0.000
local terms energy: -165.187849
where:
bonds (distance) C4'-P energy: -31.123
bonds (distance) P-C4' energy: -29.783
flat angles C4'-P-C4' energy: -31.097
flat angles P-C4'-P energy: -22.646
tors. eta vs tors. theta energy: -50.539
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: 2, replica: 7
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -538.731006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.731006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.921827 (E_RNA)
where:
Base-Base interactions energy: -387.528
where: short stacking energy: -152.614
Base-Backbone interact. energy: -0.001
local terms energy: -151.393632
where:
bonds (distance) C4'-P energy: -24.061
bonds (distance) P-C4' energy: -19.760
flat angles C4'-P-C4' energy: -32.129
flat angles P-C4'-P energy: -27.792
tors. eta vs tors. theta energy: -47.651
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -520.763506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.763506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.252121 (E_RNA)
where:
Base-Base interactions energy: -372.967
where: short stacking energy: -138.824
Base-Backbone interact. energy: -0.032
local terms energy: -148.253795
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -28.708
flat angles C4'-P-C4' energy: -30.849
flat angles P-C4'-P energy: -20.436
tors. eta vs tors. theta energy: -44.423
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: 1
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -533.719616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.719616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.308349 (E_RNA)
where:
Base-Base interactions energy: -378.940
where: short stacking energy: -154.893
Base-Backbone interact. energy: -0.012
local terms energy: -155.356283
where:
bonds (distance) C4'-P energy: -26.623
bonds (distance) P-C4' energy: -26.215
flat angles C4'-P-C4' energy: -30.637
flat angles P-C4'-P energy: -22.127
tors. eta vs tors. theta energy: -49.755
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: 10
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -519.232763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.232763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.932557 (E_RNA)
where:
Base-Base interactions energy: -375.162
where: short stacking energy: -145.786
Base-Backbone interact. energy: -0.000
local terms energy: -144.770032
where:
bonds (distance) C4'-P energy: -24.141
bonds (distance) P-C4' energy: -30.490
flat angles C4'-P-C4' energy: -30.430
flat angles P-C4'-P energy: -14.122
tors. eta vs tors. theta energy: -45.586
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: 6, replica: 3
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -498.730028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.730028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.385028 (E_RNA)
where:
Base-Base interactions energy: -347.845
where: short stacking energy: -132.041
Base-Backbone interact. energy: -0.009
local terms energy: -151.531075
where:
bonds (distance) C4'-P energy: -25.368
bonds (distance) P-C4' energy: -29.717
flat angles C4'-P-C4' energy: -30.413
flat angles P-C4'-P energy: -21.040
tors. eta vs tors. theta energy: -44.993
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -498.622363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.622363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.944885 (E_RNA)
where:
Base-Base interactions energy: -361.441
where: short stacking energy: -139.969
Base-Backbone interact. energy: -0.716
local terms energy: -136.787333
where:
bonds (distance) C4'-P energy: -17.960
bonds (distance) P-C4' energy: -25.330
flat angles C4'-P-C4' energy: -28.280
flat angles P-C4'-P energy: -17.839
tors. eta vs tors. theta energy: -47.378
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: 2
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -483.606351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.606351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.452255 (E_RNA)
where:
Base-Base interactions energy: -343.947
where: short stacking energy: -133.010
Base-Backbone interact. energy: -0.018
local terms energy: -140.486436
where:
bonds (distance) C4'-P energy: -27.620
bonds (distance) P-C4' energy: -15.910
flat angles C4'-P-C4' energy: -32.717
flat angles P-C4'-P energy: -18.684
tors. eta vs tors. theta energy: -45.555
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -489.697823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.697823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.726882 (E_RNA)
where:
Base-Base interactions energy: -352.015
where: short stacking energy: -133.525
Base-Backbone interact. energy: -0.014
local terms energy: -137.698565
where:
bonds (distance) C4'-P energy: -16.751
bonds (distance) P-C4' energy: -23.803
flat angles C4'-P-C4' energy: -27.885
flat angles P-C4'-P energy: -23.294
tors. eta vs tors. theta energy: -45.967
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: 10, replica: 8
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -406.396620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.396620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.406619 (E_RNA)
where:
Base-Base interactions energy: -299.332
where: short stacking energy: -116.636
Base-Backbone interact. energy: -0.272
local terms energy: -112.101260
where:
bonds (distance) C4'-P energy: -19.735
bonds (distance) P-C4' energy: -17.079
flat angles C4'-P-C4' energy: -25.522
flat angles P-C4'-P energy: -18.463
tors. eta vs tors. theta energy: -31.303
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.299 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -544.174846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.174846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.233364 (E_RNA)
where:
Base-Base interactions energy: -389.125
where: short stacking energy: -151.356
Base-Backbone interact. energy: -0.003
local terms energy: -155.105179
where:
bonds (distance) C4'-P energy: -20.850
bonds (distance) P-C4' energy: -26.732
flat angles C4'-P-C4' energy: -32.732
flat angles P-C4'-P energy: -25.110
tors. eta vs tors. theta energy: -49.681
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: 234
Temperature: 0.950000
Total energy: -539.787741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.787741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.965100 (E_RNA)
where:
Base-Base interactions energy: -382.921
where: short stacking energy: -142.279
Base-Backbone interact. energy: -0.012
local terms energy: -157.032842
where:
bonds (distance) C4'-P energy: -30.126
bonds (distance) P-C4' energy: -22.512
flat angles C4'-P-C4' energy: -33.934
flat angles P-C4'-P energy: -24.230
tors. eta vs tors. theta energy: -46.231
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: 234
Temperature: 1.000000
Total energy: -528.629391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.629391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.997491 (E_RNA)
where:
Base-Base interactions energy: -367.240
where: short stacking energy: -142.894
Base-Backbone interact. energy: -0.457
local terms energy: -161.300779
where:
bonds (distance) C4'-P energy: -30.417
bonds (distance) P-C4' energy: -27.242
flat angles C4'-P-C4' energy: -34.897
flat angles P-C4'-P energy: -22.308
tors. eta vs tors. theta energy: -46.437
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: 234
Temperature: 1.050000
Total energy: -521.924928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.924928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.429776 (E_RNA)
where:
Base-Base interactions energy: -372.452
where: short stacking energy: -146.400
Base-Backbone interact. energy: -0.002
local terms energy: -150.226181
where:
bonds (distance) C4'-P energy: -24.790
bonds (distance) P-C4' energy: -20.925
flat angles C4'-P-C4' energy: -32.657
flat angles P-C4'-P energy: -24.827
tors. eta vs tors. theta energy: -47.028
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -515.642713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.642713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.066475 (E_RNA)
where:
Base-Base interactions energy: -352.627
where: short stacking energy: -137.549
Base-Backbone interact. energy: -0.003
local terms energy: -163.437214
where:
bonds (distance) C4'-P energy: -30.436
bonds (distance) P-C4' energy: -29.750
flat angles C4'-P-C4' energy: -30.301
flat angles P-C4'-P energy: -24.809
tors. eta vs tors. theta energy: -48.141
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -493.888122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.888122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.180713 (E_RNA)
where:
Base-Base interactions energy: -352.907
where: short stacking energy: -140.123
Base-Backbone interact. energy: -0.439
local terms energy: -140.833964
where:
bonds (distance) C4'-P energy: -28.368
bonds (distance) P-C4' energy: -21.050
flat angles C4'-P-C4' energy: -29.176
flat angles P-C4'-P energy: -18.657
tors. eta vs tors. theta energy: -43.582
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -499.037524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.037524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.306161 (E_RNA)
where:
Base-Base interactions energy: -360.222
where: short stacking energy: -131.461
Base-Backbone interact. energy: -0.436
local terms energy: -138.648005
where:
bonds (distance) C4'-P energy: -17.587
bonds (distance) P-C4' energy: -30.409
flat angles C4'-P-C4' energy: -24.280
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -45.903
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: 6
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -494.248284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.248284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.771214 (E_RNA)
where:
Base-Base interactions energy: -351.465
where: short stacking energy: -134.354
Base-Backbone interact. energy: -0.167
local terms energy: -143.140106
where:
bonds (distance) C4'-P energy: -20.776
bonds (distance) P-C4' energy: -25.133
flat angles C4'-P-C4' energy: -32.866
flat angles P-C4'-P energy: -23.045
tors. eta vs tors. theta energy: -41.321
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: 234
Temperature: 1.300000
Total energy: -497.066077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.066077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.701566 (E_RNA)
where:
Base-Base interactions energy: -349.438
where: short stacking energy: -132.191
Base-Backbone interact. energy: -0.001
local terms energy: -148.263356
where:
bonds (distance) C4'-P energy: -28.483
bonds (distance) P-C4' energy: -25.969
flat angles C4'-P-C4' energy: -28.493
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -45.216
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: 10, replica: 8
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -394.364148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.364148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.326194 (E_RNA)
where:
Base-Base interactions energy: -300.098
where: short stacking energy: -104.123
Base-Backbone interact. energy: 0.533
local terms energy: -96.760597
where:
bonds (distance) C4'-P energy: -10.453
bonds (distance) P-C4' energy: -17.205
flat angles C4'-P-C4' energy: -22.395
flat angles P-C4'-P energy: -10.067
tors. eta vs tors. theta energy: -36.641
Dist. restrs. and SS energy: 1.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -547.179507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.179507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.430760 (E_RNA)
where:
Base-Base interactions energy: -377.457
where: short stacking energy: -148.916
Base-Backbone interact. energy: -0.002
local terms energy: -169.971917
where:
bonds (distance) C4'-P energy: -33.115
bonds (distance) P-C4' energy: -32.347
flat angles C4'-P-C4' energy: -29.643
flat angles P-C4'-P energy: -27.524
tors. eta vs tors. theta energy: -47.344
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: 2, replica: 5
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -530.453865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.453865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.615322 (E_RNA)
where:
Base-Base interactions energy: -381.953
where: short stacking energy: -142.587
Base-Backbone interact. energy: -0.007
local terms energy: -148.655913
where:
bonds (distance) C4'-P energy: -19.557
bonds (distance) P-C4' energy: -28.479
flat angles C4'-P-C4' energy: -34.352
flat angles P-C4'-P energy: -19.866
tors. eta vs tors. theta energy: -46.403
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: 235
Temperature: 1.000000
Total energy: -524.246722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.246722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.755864 (E_RNA)
where:
Base-Base interactions energy: -375.739
where: short stacking energy: -149.348
Base-Backbone interact. energy: -0.043
local terms energy: -148.974282
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -22.506
flat angles C4'-P-C4' energy: -28.638
flat angles P-C4'-P energy: -21.842
tors. eta vs tors. theta energy: -47.671
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -527.747668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.747668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.285136 (E_RNA)
where:
Base-Base interactions energy: -375.450
where: short stacking energy: -150.404
Base-Backbone interact. energy: -0.006
local terms energy: -152.829440
where:
bonds (distance) C4'-P energy: -26.504
bonds (distance) P-C4' energy: -26.376
flat angles C4'-P-C4' energy: -29.933
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -47.881
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: 235
Temperature: 1.100000
Total energy: -515.308136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.308136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.795519 (E_RNA)
where:
Base-Base interactions energy: -367.846
where: short stacking energy: -148.063
Base-Backbone interact. energy: -0.007
local terms energy: -147.942265
where:
bonds (distance) C4'-P energy: -22.245
bonds (distance) P-C4' energy: -25.293
flat angles C4'-P-C4' energy: -29.786
flat angles P-C4'-P energy: -20.637
tors. eta vs tors. theta energy: -49.982
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: 235
Temperature: 1.150000
Total energy: -518.943338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.943338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.217386 (E_RNA)
where:
Base-Base interactions energy: -367.140
where: short stacking energy: -142.054
Base-Backbone interact. energy: -0.006
local terms energy: -152.071461
where:
bonds (distance) C4'-P energy: -26.764
bonds (distance) P-C4' energy: -29.372
flat angles C4'-P-C4' energy: -24.742
flat angles P-C4'-P energy: -21.017
tors. eta vs tors. theta energy: -50.177
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: 235
Temperature: 1.200000
Total energy: -492.949228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.949228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.169960 (E_RNA)
where:
Base-Base interactions energy: -355.265
where: short stacking energy: -138.160
Base-Backbone interact. energy: -0.245
local terms energy: -137.659503
where:
bonds (distance) C4'-P energy: -23.868
bonds (distance) P-C4' energy: -23.310
flat angles C4'-P-C4' energy: -28.222
flat angles P-C4'-P energy: -16.084
tors. eta vs tors. theta energy: -46.176
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -499.992539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.992539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.897081 (E_RNA)
where:
Base-Base interactions energy: -344.915
where: short stacking energy: -138.902
Base-Backbone interact. energy: -0.430
local terms energy: -155.551322
where:
bonds (distance) C4'-P energy: -30.531
bonds (distance) P-C4' energy: -24.914
flat angles C4'-P-C4' energy: -32.044
flat angles P-C4'-P energy: -20.250
tors. eta vs tors. theta energy: -47.811
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: 6
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -479.481585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.481585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.452551 (E_RNA)
where:
Base-Base interactions energy: -344.799
where: short stacking energy: -136.849
Base-Backbone interact. energy: -0.033
local terms energy: -135.620644
where:
bonds (distance) C4'-P energy: -21.382
bonds (distance) P-C4' energy: -18.655
flat angles C4'-P-C4' energy: -29.948
flat angles P-C4'-P energy: -19.550
tors. eta vs tors. theta energy: -46.085
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: 10, replica: 8
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -404.057334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.057334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.137019 (E_RNA)
where:
Base-Base interactions energy: -285.108
where: short stacking energy: -118.073
Base-Backbone interact. energy: -0.703
local terms energy: -123.325881
where:
bonds (distance) C4'-P energy: -17.368
bonds (distance) P-C4' energy: -20.619
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -17.668
tors. eta vs tors. theta energy: -34.978
Dist. restrs. and SS energy: 5.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -543.997499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.997499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.074212 (E_RNA)
where:
Base-Base interactions energy: -384.852
where: short stacking energy: -148.071
Base-Backbone interact. energy: -0.607
local terms energy: -158.615204
where:
bonds (distance) C4'-P energy: -26.645
bonds (distance) P-C4' energy: -30.054
flat angles C4'-P-C4' energy: -29.721
flat angles P-C4'-P energy: -22.219
tors. eta vs tors. theta energy: -49.977
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: 236
Temperature: 0.950000
Total energy: -539.902671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.902671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.347954 (E_RNA)
where:
Base-Base interactions energy: -379.419
where: short stacking energy: -146.468
Base-Backbone interact. energy: -0.002
local terms energy: -160.927459
where:
bonds (distance) C4'-P energy: -23.376
bonds (distance) P-C4' energy: -28.417
flat angles C4'-P-C4' energy: -34.083
flat angles P-C4'-P energy: -23.566
tors. eta vs tors. theta energy: -51.486
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -538.098063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.098063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.305202 (E_RNA)
where:
Base-Base interactions energy: -381.539
where: short stacking energy: -149.953
Base-Backbone interact. energy: -0.002
local terms energy: -156.764132
where:
bonds (distance) C4'-P energy: -32.428
bonds (distance) P-C4' energy: -26.094
flat angles C4'-P-C4' energy: -29.900
flat angles P-C4'-P energy: -22.446
tors. eta vs tors. theta energy: -45.896
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: 4, replica: 7
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -518.420665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.420665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.001008 (E_RNA)
where:
Base-Base interactions energy: -379.149
where: short stacking energy: -143.301
Base-Backbone interact. energy: 0.200
local terms energy: -140.052052
where:
bonds (distance) C4'-P energy: -24.371
bonds (distance) P-C4' energy: -24.119
flat angles C4'-P-C4' energy: -27.062
flat angles P-C4'-P energy: -18.245
tors. eta vs tors. theta energy: -46.256
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: 10
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -511.281851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.281851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.964317 (E_RNA)
where:
Base-Base interactions energy: -365.839
where: short stacking energy: -146.172
Base-Backbone interact. energy: -0.722
local terms energy: -145.403251
where:
bonds (distance) C4'-P energy: -29.027
bonds (distance) P-C4' energy: -24.026
flat angles C4'-P-C4' energy: -21.264
flat angles P-C4'-P energy: -20.092
tors. eta vs tors. theta energy: -50.995
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: 2
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -520.074234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.074234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.400606 (E_RNA)
where:
Base-Base interactions energy: -366.882
where: short stacking energy: -138.879
Base-Backbone interact. energy: -0.033
local terms energy: -153.485418
where:
bonds (distance) C4'-P energy: -27.439
bonds (distance) P-C4' energy: -28.906
flat angles C4'-P-C4' energy: -27.010
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -48.619
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -497.473251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.473251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.579704 (E_RNA)
where:
Base-Base interactions energy: -356.267
where: short stacking energy: -134.673
Base-Backbone interact. energy: -0.120
local terms energy: -141.192445
where:
bonds (distance) C4'-P energy: -28.586
bonds (distance) P-C4' energy: -21.356
flat angles C4'-P-C4' energy: -27.544
flat angles P-C4'-P energy: -18.846
tors. eta vs tors. theta energy: -44.861
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: 3
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -496.519232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.519232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.519202 (E_RNA)
where:
Base-Base interactions energy: -348.644
where: short stacking energy: -140.865
Base-Backbone interact. energy: -0.003
local terms energy: -149.872357
where:
bonds (distance) C4'-P energy: -23.437
bonds (distance) P-C4' energy: -27.908
flat angles C4'-P-C4' energy: -33.578
flat angles P-C4'-P energy: -16.489
tors. eta vs tors. theta energy: -48.461
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -485.588504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.588504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.908919 (E_RNA)
where:
Base-Base interactions energy: -349.426
where: short stacking energy: -143.856
Base-Backbone interact. energy: -0.147
local terms energy: -136.335234
where:
bonds (distance) C4'-P energy: -17.897
bonds (distance) P-C4' energy: -24.674
flat angles C4'-P-C4' energy: -28.327
flat angles P-C4'-P energy: -18.679
tors. eta vs tors. theta energy: -46.758
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: 8
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -445.111242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.111242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.038911 (E_RNA)
where:
Base-Base interactions energy: -325.540
where: short stacking energy: -117.230
Base-Backbone interact. energy: -0.210
local terms energy: -120.327030
where:
bonds (distance) C4'-P energy: -20.356
bonds (distance) P-C4' energy: -24.476
flat angles C4'-P-C4' energy: -23.734
flat angles P-C4'-P energy: -14.654
tors. eta vs tors. theta energy: -37.107
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -541.236539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.236539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.434158 (E_RNA)
where:
Base-Base interactions energy: -384.629
where: short stacking energy: -150.840
Base-Backbone interact. energy: -0.044
local terms energy: -157.528262
where:
bonds (distance) C4'-P energy: -24.716
bonds (distance) P-C4' energy: -29.262
flat angles C4'-P-C4' energy: -31.489
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -49.160
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -533.665542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.665542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.878698 (E_RNA)
where:
Base-Base interactions energy: -379.709
where: short stacking energy: -145.995
Base-Backbone interact. energy: -0.001
local terms energy: -154.169309
where:
bonds (distance) C4'-P energy: -28.053
bonds (distance) P-C4' energy: -25.108
flat angles C4'-P-C4' energy: -31.253
flat angles P-C4'-P energy: -22.617
tors. eta vs tors. theta energy: -47.138
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: 4
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -534.292263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.292263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.475920 (E_RNA)
where:
Base-Base interactions energy: -378.988
where: short stacking energy: -143.097
Base-Backbone interact. energy: -0.001
local terms energy: -155.486502
where:
bonds (distance) C4'-P energy: -22.094
bonds (distance) P-C4' energy: -29.336
flat angles C4'-P-C4' energy: -33.115
flat angles P-C4'-P energy: -25.392
tors. eta vs tors. theta energy: -45.549
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: 10
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -513.344965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.344965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.555464 (E_RNA)
where:
Base-Base interactions energy: -369.029
where: short stacking energy: -145.464
Base-Backbone interact. energy: -0.289
local terms energy: -144.237125
where:
bonds (distance) C4'-P energy: -22.543
bonds (distance) P-C4' energy: -24.135
flat angles C4'-P-C4' energy: -33.499
flat angles P-C4'-P energy: -19.790
tors. eta vs tors. theta energy: -44.271
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: 237
Temperature: 1.100000
Total energy: -512.466904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.466904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.529314 (E_RNA)
where:
Base-Base interactions energy: -365.453
where: short stacking energy: -138.264
Base-Backbone interact. energy: 0.061
local terms energy: -148.137105
where:
bonds (distance) C4'-P energy: -29.486
bonds (distance) P-C4' energy: -23.902
flat angles C4'-P-C4' energy: -30.766
flat angles P-C4'-P energy: -18.745
tors. eta vs tors. theta energy: -45.239
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -509.653112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.653112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.139272 (E_RNA)
where:
Base-Base interactions energy: -366.858
where: short stacking energy: -142.019
Base-Backbone interact. energy: -0.002
local terms energy: -143.278355
where:
bonds (distance) C4'-P energy: -20.923
bonds (distance) P-C4' energy: -26.366
flat angles C4'-P-C4' energy: -31.944
flat angles P-C4'-P energy: -21.676
tors. eta vs tors. theta energy: -42.370
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: 7, replica: 2
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -502.138004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.138004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.544342 (E_RNA)
where:
Base-Base interactions energy: -368.042
where: short stacking energy: -140.922
Base-Backbone interact. energy: -0.005
local terms energy: -134.498026
where:
bonds (distance) C4'-P energy: -20.476
bonds (distance) P-C4' energy: -16.315
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -22.245
tors. eta vs tors. theta energy: -46.331
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: 8, replica: 3
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -497.759101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.759101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.323257 (E_RNA)
where:
Base-Base interactions energy: -352.022
where: short stacking energy: -131.684
Base-Backbone interact. energy: -0.307
local terms energy: -145.993518
where:
bonds (distance) C4'-P energy: -23.218
bonds (distance) P-C4' energy: -25.016
flat angles C4'-P-C4' energy: -31.542
flat angles P-C4'-P energy: -21.476
tors. eta vs tors. theta energy: -44.741
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -486.368097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.368097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.970743 (E_RNA)
where:
Base-Base interactions energy: -358.470
where: short stacking energy: -133.663
Base-Backbone interact. energy: -0.580
local terms energy: -127.920880
where:
bonds (distance) C4'-P energy: -22.631
bonds (distance) P-C4' energy: -22.309
flat angles C4'-P-C4' energy: -22.514
flat angles P-C4'-P energy: -16.141
tors. eta vs tors. theta energy: -44.326
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: 8
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -425.940110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.940110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.942469 (E_RNA)
where:
Base-Base interactions energy: -306.299
where: short stacking energy: -111.130
Base-Backbone interact. energy: -0.031
local terms energy: -120.613399
where:
bonds (distance) C4'-P energy: -25.258
bonds (distance) P-C4' energy: -22.232
flat angles C4'-P-C4' energy: -24.667
flat angles P-C4'-P energy: -12.311
tors. eta vs tors. theta energy: -36.146
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -554.729724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.729724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.889992 (E_RNA)
where:
Base-Base interactions energy: -395.370
where: short stacking energy: -157.456
Base-Backbone interact. energy: -0.001
local terms energy: -159.968296
where:
bonds (distance) C4'-P energy: -27.283
bonds (distance) P-C4' energy: -26.544
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -25.460
tors. eta vs tors. theta energy: -49.009
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -547.347320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.347320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.397100 (E_RNA)
where:
Base-Base interactions energy: -392.601
where: short stacking energy: -152.312
Base-Backbone interact. energy: -0.001
local terms energy: -155.064348
where:
bonds (distance) C4'-P energy: -24.912
bonds (distance) P-C4' energy: -22.627
flat angles C4'-P-C4' energy: -32.513
flat angles P-C4'-P energy: -24.460
tors. eta vs tors. theta energy: -50.553
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -538.148419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.148419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.511752 (E_RNA)
where:
Base-Base interactions energy: -384.596
where: short stacking energy: -151.166
Base-Backbone interact. energy: -0.377
local terms energy: -153.837322
where:
bonds (distance) C4'-P energy: -24.856
bonds (distance) P-C4' energy: -27.626
flat angles C4'-P-C4' energy: -31.339
flat angles P-C4'-P energy: -22.230
tors. eta vs tors. theta energy: -47.786
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -525.406248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.406248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.515123 (E_RNA)
where:
Base-Base interactions energy: -373.431
where: short stacking energy: -143.376
Base-Backbone interact. energy: -0.049
local terms energy: -152.035536
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -20.666
flat angles C4'-P-C4' energy: -28.305
flat angles P-C4'-P energy: -28.995
tors. eta vs tors. theta energy: -47.011
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -516.081952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.081952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.031333 (E_RNA)
where:
Base-Base interactions energy: -370.890
where: short stacking energy: -141.826
Base-Backbone interact. energy: -0.067
local terms energy: -146.073624
where:
bonds (distance) C4'-P energy: -24.426
bonds (distance) P-C4' energy: -27.618
flat angles C4'-P-C4' energy: -27.096
flat angles P-C4'-P energy: -24.712
tors. eta vs tors. theta energy: -42.223
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -507.145295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.145295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.632915 (E_RNA)
where:
Base-Base interactions energy: -356.420
where: short stacking energy: -139.067
Base-Backbone interact. energy: -0.212
local terms energy: -151.001537
where:
bonds (distance) C4'-P energy: -27.272
bonds (distance) P-C4' energy: -21.911
flat angles C4'-P-C4' energy: -32.237
flat angles P-C4'-P energy: -23.790
tors. eta vs tors. theta energy: -45.792
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: 238
Temperature: 1.200000
Total energy: -490.307733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.307733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.999864 (E_RNA)
where:
Base-Base interactions energy: -347.856
where: short stacking energy: -135.914
Base-Backbone interact. energy: -0.052
local terms energy: -143.091681
where:
bonds (distance) C4'-P energy: -27.407
bonds (distance) P-C4' energy: -23.472
flat angles C4'-P-C4' energy: -28.376
flat angles P-C4'-P energy: -20.864
tors. eta vs tors. theta energy: -42.973
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: 8, replica: 2
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -489.553487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.553487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.889720 (E_RNA)
where:
Base-Base interactions energy: -355.875
where: short stacking energy: -130.813
Base-Backbone interact. energy: 0.278
local terms energy: -134.293133
where:
bonds (distance) C4'-P energy: -21.304
bonds (distance) P-C4' energy: -27.036
flat angles C4'-P-C4' energy: -24.444
flat angles P-C4'-P energy: -18.378
tors. eta vs tors. theta energy: -43.131
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: 6
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -485.983262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.983262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.085236 (E_RNA)
where:
Base-Base interactions energy: -359.520
where: short stacking energy: -141.231
Base-Backbone interact. energy: -0.002
local terms energy: -128.069870
where:
bonds (distance) C4'-P energy: -17.342
bonds (distance) P-C4' energy: -13.544
flat angles C4'-P-C4' energy: -29.052
flat angles P-C4'-P energy: -24.843
tors. eta vs tors. theta energy: -43.289
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -443.109090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.109090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.674335 (E_RNA)
where:
Base-Base interactions energy: -312.499
where: short stacking energy: -108.388
Base-Backbone interact. energy: -0.090
local terms energy: -132.085122
where:
bonds (distance) C4'-P energy: -20.603
bonds (distance) P-C4' energy: -29.563
flat angles C4'-P-C4' energy: -27.386
flat angles P-C4'-P energy: -17.167
tors. eta vs tors. theta energy: -37.367
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -547.350352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.350352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.725244 (E_RNA)
where:
Base-Base interactions energy: -389.873
where: short stacking energy: -147.693
Base-Backbone interact. energy: -0.001
local terms energy: -157.851199
where:
bonds (distance) C4'-P energy: -27.837
bonds (distance) P-C4' energy: -30.680
flat angles C4'-P-C4' energy: -29.051
flat angles P-C4'-P energy: -22.521
tors. eta vs tors. theta energy: -47.761
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -539.037902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.037902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.137721 (E_RNA)
where:
Base-Base interactions energy: -382.884
where: short stacking energy: -150.011
Base-Backbone interact. energy: -0.004
local terms energy: -156.249711
where:
bonds (distance) C4'-P energy: -24.277
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -32.678
flat angles P-C4'-P energy: -23.199
tors. eta vs tors. theta energy: -48.673
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -540.077212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.077212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.887212 (E_RNA)
where:
Base-Base interactions energy: -380.088
where: short stacking energy: -155.845
Base-Backbone interact. energy: -0.002
local terms energy: -161.734642
where:
bonds (distance) C4'-P energy: -22.058
bonds (distance) P-C4' energy: -31.023
flat angles C4'-P-C4' energy: -32.700
flat angles P-C4'-P energy: -23.404
tors. eta vs tors. theta energy: -52.550
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -519.035211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.035211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.428677 (E_RNA)
where:
Base-Base interactions energy: -361.255
where: short stacking energy: -141.408
Base-Backbone interact. energy: -0.001
local terms energy: -158.172877
where:
bonds (distance) C4'-P energy: -25.996
bonds (distance) P-C4' energy: -31.061
flat angles C4'-P-C4' energy: -34.041
flat angles P-C4'-P energy: -22.447
tors. eta vs tors. theta energy: -44.628
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: 4
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -513.861616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.861616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.307913 (E_RNA)
where:
Base-Base interactions energy: -370.933
where: short stacking energy: -140.957
Base-Backbone interact. energy: -0.405
local terms energy: -142.972166
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -19.772
flat angles C4'-P-C4' energy: -32.310
flat angles P-C4'-P energy: -21.925
tors. eta vs tors. theta energy: -43.492
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -508.651253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.651253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.997552 (E_RNA)
where:
Base-Base interactions energy: -350.920
where: short stacking energy: -135.900
Base-Backbone interact. energy: -0.009
local terms energy: -158.068279
where:
bonds (distance) C4'-P energy: -28.417
bonds (distance) P-C4' energy: -31.440
flat angles C4'-P-C4' energy: -30.230
flat angles P-C4'-P energy: -23.812
tors. eta vs tors. theta energy: -44.169
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: 3
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -494.406537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.406537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.843430 (E_RNA)
where:
Base-Base interactions energy: -353.523
where: short stacking energy: -136.114
Base-Backbone interact. energy: -0.016
local terms energy: -142.304526
where:
bonds (distance) C4'-P energy: -27.914
bonds (distance) P-C4' energy: -22.308
flat angles C4'-P-C4' energy: -27.916
flat angles P-C4'-P energy: -19.669
tors. eta vs tors. theta energy: -44.498
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -504.014827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.014827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.098655 (E_RNA)
where:
Base-Base interactions energy: -356.710
where: short stacking energy: -135.901
Base-Backbone interact. energy: -0.007
local terms energy: -148.381563
where:
bonds (distance) C4'-P energy: -20.374
bonds (distance) P-C4' energy: -28.329
flat angles C4'-P-C4' energy: -32.738
flat angles P-C4'-P energy: -20.232
tors. eta vs tors. theta energy: -46.708
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: 9, replica: 2
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -478.494807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.494807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.065055 (E_RNA)
where:
Base-Base interactions energy: -341.220
where: short stacking energy: -131.185
Base-Backbone interact. energy: 5.456
local terms energy: -144.301415
where:
bonds (distance) C4'-P energy: -22.678
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -29.783
flat angles P-C4'-P energy: -21.779
tors. eta vs tors. theta energy: -44.107
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -449.269144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.269144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.057139 (E_RNA)
where:
Base-Base interactions energy: -324.785
where: short stacking energy: -117.914
Base-Backbone interact. energy: 0.991
local terms energy: -126.263624
where:
bonds (distance) C4'-P energy: -18.608
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -28.912
flat angles P-C4'-P energy: -13.806
tors. eta vs tors. theta energy: -36.429
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -545.349441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.349441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.800834 (E_RNA)
where:
Base-Base interactions energy: -387.994
where: short stacking energy: -151.030
Base-Backbone interact. energy: -0.290
local terms energy: -157.569029
where:
bonds (distance) C4'-P energy: -25.428
bonds (distance) P-C4' energy: -25.806
flat angles C4'-P-C4' energy: -34.686
flat angles P-C4'-P energy: -24.440
tors. eta vs tors. theta energy: -47.209
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -538.842244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.842244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.130868 (E_RNA)
where:
Base-Base interactions energy: -379.776
where: short stacking energy: -143.274
Base-Backbone interact. energy: -0.315
local terms energy: -159.039705
where:
bonds (distance) C4'-P energy: -26.224
bonds (distance) P-C4' energy: -25.762
flat angles C4'-P-C4' energy: -34.550
flat angles P-C4'-P energy: -23.834
tors. eta vs tors. theta energy: -48.670
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -541.734719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.734719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.954248 (E_RNA)
where:
Base-Base interactions energy: -381.050
where: short stacking energy: -141.169
Base-Backbone interact. energy: -0.001
local terms energy: -161.080690
where:
bonds (distance) C4'-P energy: -27.189
bonds (distance) P-C4' energy: -27.239
flat angles C4'-P-C4' energy: -32.727
flat angles P-C4'-P energy: -25.900
tors. eta vs tors. theta energy: -48.026
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -519.797687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.797687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.922572 (E_RNA)
where:
Base-Base interactions energy: -367.009
where: short stacking energy: -142.564
Base-Backbone interact. energy: -0.004
local terms energy: -152.909102
where:
bonds (distance) C4'-P energy: -25.378
bonds (distance) P-C4' energy: -26.430
flat angles C4'-P-C4' energy: -32.211
flat angles P-C4'-P energy: -23.624
tors. eta vs tors. theta energy: -45.266
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -516.980224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.980224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.294386 (E_RNA)
where:
Base-Base interactions energy: -366.360
where: short stacking energy: -139.011
Base-Backbone interact. energy: -0.000
local terms energy: -150.933556
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -23.110
flat angles C4'-P-C4' energy: -30.475
flat angles P-C4'-P energy: -21.627
tors. eta vs tors. theta energy: -46.843
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: 4
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -502.890883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.890883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.045843 (E_RNA)
where:
Base-Base interactions energy: -363.302
where: short stacking energy: -139.475
Base-Backbone interact. energy: -0.261
local terms energy: -139.483360
where:
bonds (distance) C4'-P energy: -23.124
bonds (distance) P-C4' energy: -25.381
flat angles C4'-P-C4' energy: -26.370
flat angles P-C4'-P energy: -23.453
tors. eta vs tors. theta energy: -41.156
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: 7, replica: 3
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -484.358621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.358621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.915649 (E_RNA)
where:
Base-Base interactions energy: -348.367
where: short stacking energy: -127.476
Base-Backbone interact. energy: -0.301
local terms energy: -136.247294
where:
bonds (distance) C4'-P energy: -26.342
bonds (distance) P-C4' energy: -23.340
flat angles C4'-P-C4' energy: -30.567
flat angles P-C4'-P energy: -13.651
tors. eta vs tors. theta energy: -42.348
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: 8, replica: 6
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -477.279717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.279717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.471055 (E_RNA)
where:
Base-Base interactions energy: -342.503
where: short stacking energy: -122.225
Base-Backbone interact. energy: -0.275
local terms energy: -134.932677
where:
bonds (distance) C4'-P energy: -13.662
bonds (distance) P-C4' energy: -27.159
flat angles C4'-P-C4' energy: -31.351
flat angles P-C4'-P energy: -19.550
tors. eta vs tors. theta energy: -43.211
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -463.435113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.435113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.060562 (E_RNA)
where:
Base-Base interactions energy: -331.917
where: short stacking energy: -126.697
Base-Backbone interact. energy: -0.061
local terms energy: -132.082207
where:
bonds (distance) C4'-P energy: -24.285
bonds (distance) P-C4' energy: -28.134
flat angles C4'-P-C4' energy: -21.277
flat angles P-C4'-P energy: -21.766
tors. eta vs tors. theta energy: -36.620
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -479.619560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.619560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.744354 (E_RNA)
where:
Base-Base interactions energy: -349.533
where: short stacking energy: -135.562
Base-Backbone interact. energy: -0.002
local terms energy: -131.209970
where:
bonds (distance) C4'-P energy: -17.607
bonds (distance) P-C4' energy: -21.890
flat angles C4'-P-C4' energy: -24.376
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -43.669
Dist. restrs. and SS energy: 1.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -546.221643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.221643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.950719 (E_RNA)
where:
Base-Base interactions energy: -378.214
where: short stacking energy: -143.821
Base-Backbone interact. energy: 0.335
local terms energy: -169.152957
where:
bonds (distance) C4'-P energy: -32.793
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -32.723
flat angles P-C4'-P energy: -27.583
tors. eta vs tors. theta energy: -46.444
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -546.400847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.400847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.019282 (E_RNA)
where:
Base-Base interactions energy: -385.495
where: short stacking energy: -150.804
Base-Backbone interact. energy: -0.001
local terms energy: -161.522981
where:
bonds (distance) C4'-P energy: -28.615
bonds (distance) P-C4' energy: -26.066
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -24.850
tors. eta vs tors. theta energy: -49.492
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -534.367215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.367215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.558352 (E_RNA)
where:
Base-Base interactions energy: -380.038
where: short stacking energy: -151.603
Base-Backbone interact. energy: -0.001
local terms energy: -154.589397
where:
bonds (distance) C4'-P energy: -28.689
bonds (distance) P-C4' energy: -24.818
flat angles C4'-P-C4' energy: -31.484
flat angles P-C4'-P energy: -21.879
tors. eta vs tors. theta energy: -47.720
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -521.653864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.653864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.006192 (E_RNA)
where:
Base-Base interactions energy: -365.283
where: short stacking energy: -137.526
Base-Backbone interact. energy: -0.000
local terms energy: -156.723377
where:
bonds (distance) C4'-P energy: -27.887
bonds (distance) P-C4' energy: -30.767
flat angles C4'-P-C4' energy: -27.853
flat angles P-C4'-P energy: -23.108
tors. eta vs tors. theta energy: -47.109
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: 7
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -512.699809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.699809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.183987 (E_RNA)
where:
Base-Base interactions energy: -371.754
where: short stacking energy: -142.047
Base-Backbone interact. energy: -0.124
local terms energy: -142.036499
where:
bonds (distance) C4'-P energy: -17.768
bonds (distance) P-C4' energy: -25.167
flat angles C4'-P-C4' energy: -31.200
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -46.025
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -489.411662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.411662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.463132 (E_RNA)
where:
Base-Base interactions energy: -358.418
where: short stacking energy: -133.669
Base-Backbone interact. energy: -0.512
local terms energy: -130.533083
where:
bonds (distance) C4'-P energy: -27.715
bonds (distance) P-C4' energy: -22.346
flat angles C4'-P-C4' energy: -20.280
flat angles P-C4'-P energy: -14.213
tors. eta vs tors. theta energy: -45.979
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: 7, replica: 4
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -495.288866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.288866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.816581 (E_RNA)
where:
Base-Base interactions energy: -351.402
where: short stacking energy: -136.953
Base-Backbone interact. energy: -0.058
local terms energy: -144.356924
where:
bonds (distance) C4'-P energy: -27.357
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -23.916
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -44.298
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: 8, replica: 6
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -484.808736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.808736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.148265 (E_RNA)
where:
Base-Base interactions energy: -345.684
where: short stacking energy: -132.186
Base-Backbone interact. energy: -0.006
local terms energy: -141.134422
where:
bonds (distance) C4'-P energy: -22.980
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -26.500
flat angles P-C4'-P energy: -19.319
tors. eta vs tors. theta energy: -44.110
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -457.800793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.800793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.396658 (E_RNA)
where:
Base-Base interactions energy: -336.043
where: short stacking energy: -120.102
Base-Backbone interact. energy: -0.094
local terms energy: -122.259801
where:
bonds (distance) C4'-P energy: -24.183
bonds (distance) P-C4' energy: -23.173
flat angles C4'-P-C4' energy: -22.351
flat angles P-C4'-P energy: -17.547
tors. eta vs tors. theta energy: -35.007
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: 2
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -472.426336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.426336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.740977 (E_RNA)
where:
Base-Base interactions energy: -338.580
where: short stacking energy: -119.001
Base-Backbone interact. energy: -0.153
local terms energy: -134.008510
where:
bonds (distance) C4'-P energy: -20.803
bonds (distance) P-C4' energy: -24.778
flat angles C4'-P-C4' energy: -28.281
flat angles P-C4'-P energy: -19.777
tors. eta vs tors. theta energy: -40.368
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: 1, replica: 1
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -546.448486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.448486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.744249 (E_RNA)
where:
Base-Base interactions energy: -386.005
where: short stacking energy: -146.136
Base-Backbone interact. energy: -0.004
local terms energy: -161.735565
where:
bonds (distance) C4'-P energy: -25.614
bonds (distance) P-C4' energy: -28.435
flat angles C4'-P-C4' energy: -31.263
flat angles P-C4'-P energy: -27.198
tors. eta vs tors. theta energy: -49.225
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -545.918951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.918951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.975119 (E_RNA)
where:
Base-Base interactions energy: -378.766
where: short stacking energy: -150.945
Base-Backbone interact. energy: -0.009
local terms energy: -167.268576
where:
bonds (distance) C4'-P energy: -30.309
bonds (distance) P-C4' energy: -30.868
flat angles C4'-P-C4' energy: -31.794
flat angles P-C4'-P energy: -24.445
tors. eta vs tors. theta energy: -49.852
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -524.962035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.962035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.140010 (E_RNA)
where:
Base-Base interactions energy: -371.329
where: short stacking energy: -147.237
Base-Backbone interact. energy: -0.002
local terms energy: -153.809183
where:
bonds (distance) C4'-P energy: -21.267
bonds (distance) P-C4' energy: -29.263
flat angles C4'-P-C4' energy: -30.755
flat angles P-C4'-P energy: -24.184
tors. eta vs tors. theta energy: -48.340
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: 242
Temperature: 1.050000
Total energy: -526.806683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.806683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.348326 (E_RNA)
where:
Base-Base interactions energy: -373.648
where: short stacking energy: -148.125
Base-Backbone interact. energy: -0.050
local terms energy: -153.651155
where:
bonds (distance) C4'-P energy: -24.542
bonds (distance) P-C4' energy: -32.958
flat angles C4'-P-C4' energy: -23.000
flat angles P-C4'-P energy: -24.023
tors. eta vs tors. theta energy: -49.128
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: 3
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -510.133170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.133170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.237260 (E_RNA)
where:
Base-Base interactions energy: -364.802
where: short stacking energy: -143.139
Base-Backbone interact. energy: -0.023
local terms energy: -145.411816
where:
bonds (distance) C4'-P energy: -24.595
bonds (distance) P-C4' energy: -23.329
flat angles C4'-P-C4' energy: -27.292
flat angles P-C4'-P energy: -26.180
tors. eta vs tors. theta energy: -44.016
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -510.537833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.537833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.951290 (E_RNA)
where:
Base-Base interactions energy: -367.277
where: short stacking energy: -145.037
Base-Backbone interact. energy: -0.044
local terms energy: -143.630507
where:
bonds (distance) C4'-P energy: -23.083
bonds (distance) P-C4' energy: -29.716
flat angles C4'-P-C4' energy: -25.211
flat angles P-C4'-P energy: -17.675
tors. eta vs tors. theta energy: -47.944
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: 4
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -507.195651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.195651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.729812 (E_RNA)
where:
Base-Base interactions energy: -361.594
where: short stacking energy: -145.443
Base-Backbone interact. energy: -0.011
local terms energy: -146.209323
where:
bonds (distance) C4'-P energy: -21.383
bonds (distance) P-C4' energy: -27.709
flat angles C4'-P-C4' energy: -29.595
flat angles P-C4'-P energy: -21.265
tors. eta vs tors. theta energy: -46.258
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -478.826057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.826057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.261069 (E_RNA)
where:
Base-Base interactions energy: -345.811
where: short stacking energy: -130.655
Base-Backbone interact. energy: -0.005
local terms energy: -133.445206
where:
bonds (distance) C4'-P energy: -16.617
bonds (distance) P-C4' energy: -23.899
flat angles C4'-P-C4' energy: -33.391
flat angles P-C4'-P energy: -20.075
tors. eta vs tors. theta energy: -39.463
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -490.126968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.126968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.424792 (E_RNA)
where:
Base-Base interactions energy: -357.031
where: short stacking energy: -125.141
Base-Backbone interact. energy: -0.098
local terms energy: -133.295475
where:
bonds (distance) C4'-P energy: -17.579
bonds (distance) P-C4' energy: -18.770
flat angles C4'-P-C4' energy: -28.347
flat angles P-C4'-P energy: -22.513
tors. eta vs tors. theta energy: -46.086
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: 8
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -443.305416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.305416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.175177 (E_RNA)
where:
Base-Base interactions energy: -325.817
where: short stacking energy: -127.349
Base-Backbone interact. energy: -0.095
local terms energy: -119.263691
where:
bonds (distance) C4'-P energy: -13.315
bonds (distance) P-C4' energy: -25.107
flat angles C4'-P-C4' energy: -29.605
flat angles P-C4'-P energy: -15.375
tors. eta vs tors. theta energy: -35.861
Dist. restrs. and SS energy: 1.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -553.708921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.708921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.068011 (E_RNA)
where:
Base-Base interactions energy: -389.606
where: short stacking energy: -157.759
Base-Backbone interact. energy: -0.002
local terms energy: -164.793967
where:
bonds (distance) C4'-P energy: -27.262
bonds (distance) P-C4' energy: -25.330
flat angles C4'-P-C4' energy: -36.514
flat angles P-C4'-P energy: -25.636
tors. eta vs tors. theta energy: -50.052
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -540.355352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.355352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.459520 (E_RNA)
where:
Base-Base interactions energy: -383.697
where: short stacking energy: -152.790
Base-Backbone interact. energy: -0.017
local terms energy: -157.233828
where:
bonds (distance) C4'-P energy: -29.212
bonds (distance) P-C4' energy: -21.272
flat angles C4'-P-C4' energy: -31.221
flat angles P-C4'-P energy: -24.938
tors. eta vs tors. theta energy: -50.591
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -532.185890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.185890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.361210 (E_RNA)
where:
Base-Base interactions energy: -376.165
where: short stacking energy: -144.289
Base-Backbone interact. energy: -0.578
local terms energy: -155.617937
where:
bonds (distance) C4'-P energy: -27.171
bonds (distance) P-C4' energy: -24.031
flat angles C4'-P-C4' energy: -34.521
flat angles P-C4'-P energy: -21.185
tors. eta vs tors. theta energy: -48.709
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -534.841841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.841841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.032332 (E_RNA)
where:
Base-Base interactions energy: -389.536
where: short stacking energy: -155.036
Base-Backbone interact. energy: -0.049
local terms energy: -145.447167
where:
bonds (distance) C4'-P energy: -28.161
bonds (distance) P-C4' energy: -18.963
flat angles C4'-P-C4' energy: -29.674
flat angles P-C4'-P energy: -19.115
tors. eta vs tors. theta energy: -49.534
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -508.980650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.980650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.214817 (E_RNA)
where:
Base-Base interactions energy: -357.379
where: short stacking energy: -132.197
Base-Backbone interact. energy: -0.237
local terms energy: -151.599256
where:
bonds (distance) C4'-P energy: -28.724
bonds (distance) P-C4' energy: -29.872
flat angles C4'-P-C4' energy: -29.630
flat angles P-C4'-P energy: -19.716
tors. eta vs tors. theta energy: -43.658
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: 4
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -506.283138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.283138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.561086 (E_RNA)
where:
Base-Base interactions energy: -357.073
where: short stacking energy: -136.239
Base-Backbone interact. energy: -0.002
local terms energy: -149.486271
where:
bonds (distance) C4'-P energy: -25.410
bonds (distance) P-C4' energy: -24.541
flat angles C4'-P-C4' energy: -32.540
flat angles P-C4'-P energy: -20.546
tors. eta vs tors. theta energy: -46.449
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: 7
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -498.796616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.796616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.486163 (E_RNA)
where:
Base-Base interactions energy: -359.068
where: short stacking energy: -135.833
Base-Backbone interact. energy: -0.097
local terms energy: -140.320368
where:
bonds (distance) C4'-P energy: -16.415
bonds (distance) P-C4' energy: -29.809
flat angles C4'-P-C4' energy: -26.013
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -44.355
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -495.950245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.950245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.205507 (E_RNA)
where:
Base-Base interactions energy: -352.433
where: short stacking energy: -131.048
Base-Backbone interact. energy: -0.250
local terms energy: -143.521968
where:
bonds (distance) C4'-P energy: -25.522
bonds (distance) P-C4' energy: -21.821
flat angles C4'-P-C4' energy: -27.614
flat angles P-C4'-P energy: -23.380
tors. eta vs tors. theta energy: -45.185
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: 9, replica: 2
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -488.999099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.999099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.609440 (E_RNA)
where:
Base-Base interactions energy: -358.827
where: short stacking energy: -132.139
Base-Backbone interact. energy: -0.005
local terms energy: -130.876658
where:
bonds (distance) C4'-P energy: -24.838
bonds (distance) P-C4' energy: -15.756
flat angles C4'-P-C4' energy: -26.268
flat angles P-C4'-P energy: -20.458
tors. eta vs tors. theta energy: -43.557
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -412.069052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.069052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.093812 (E_RNA)
where:
Base-Base interactions energy: -301.085
where: short stacking energy: -103.961
Base-Backbone interact. energy: -0.127
local terms energy: -113.881674
where:
bonds (distance) C4'-P energy: -18.108
bonds (distance) P-C4' energy: -25.610
flat angles C4'-P-C4' energy: -18.830
flat angles P-C4'-P energy: -25.631
tors. eta vs tors. theta energy: -25.703
Dist. restrs. and SS energy: 3.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -537.287013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.287013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.536929 (E_RNA)
where:
Base-Base interactions energy: -375.901
where: short stacking energy: -148.333
Base-Backbone interact. energy: -0.014
local terms energy: -162.853317
where:
bonds (distance) C4'-P energy: -30.175
bonds (distance) P-C4' energy: -30.438
flat angles C4'-P-C4' energy: -27.917
flat angles P-C4'-P energy: -24.852
tors. eta vs tors. theta energy: -49.472
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -539.849960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.849960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.077203 (E_RNA)
where:
Base-Base interactions energy: -388.495
where: short stacking energy: -150.418
Base-Backbone interact. energy: -0.001
local terms energy: -151.581143
where:
bonds (distance) C4'-P energy: -25.875
bonds (distance) P-C4' energy: -26.922
flat angles C4'-P-C4' energy: -26.127
flat angles P-C4'-P energy: -24.557
tors. eta vs tors. theta energy: -48.100
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: 5
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -527.717968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.717968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.988139 (E_RNA)
where:
Base-Base interactions energy: -373.451
where: short stacking energy: -148.584
Base-Backbone interact. energy: -0.016
local terms energy: -154.521950
where:
bonds (distance) C4'-P energy: -25.665
bonds (distance) P-C4' energy: -23.459
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -25.324
tors. eta vs tors. theta energy: -48.594
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -521.877234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.877234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.000358 (E_RNA)
where:
Base-Base interactions energy: -379.706
where: short stacking energy: -147.950
Base-Backbone interact. energy: -0.025
local terms energy: -142.268998
where:
bonds (distance) C4'-P energy: -24.737
bonds (distance) P-C4' energy: -21.438
flat angles C4'-P-C4' energy: -27.218
flat angles P-C4'-P energy: -24.291
tors. eta vs tors. theta energy: -44.586
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -518.385355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.385355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.492755 (E_RNA)
where:
Base-Base interactions energy: -370.165
where: short stacking energy: -144.575
Base-Backbone interact. energy: -0.028
local terms energy: -148.299597
where:
bonds (distance) C4'-P energy: -28.595
bonds (distance) P-C4' energy: -27.275
flat angles C4'-P-C4' energy: -29.126
flat angles P-C4'-P energy: -15.327
tors. eta vs tors. theta energy: -47.977
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: 4
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -506.734668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.734668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.069081 (E_RNA)
where:
Base-Base interactions energy: -365.421
where: short stacking energy: -143.004
Base-Backbone interact. energy: -0.043
local terms energy: -141.605172
where:
bonds (distance) C4'-P energy: -21.742
bonds (distance) P-C4' energy: -24.329
flat angles C4'-P-C4' energy: -29.008
flat angles P-C4'-P energy: -22.543
tors. eta vs tors. theta energy: -43.983
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: 6
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -515.216168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.216168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.543143 (E_RNA)
where:
Base-Base interactions energy: -369.964
where: short stacking energy: -145.149
Base-Backbone interact. energy: -0.003
local terms energy: -147.202686
where:
bonds (distance) C4'-P energy: -21.132
bonds (distance) P-C4' energy: -23.850
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -20.007
tors. eta vs tors. theta energy: -49.905
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -496.547443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.547443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.200975 (E_RNA)
where:
Base-Base interactions energy: -352.194
where: short stacking energy: -137.072
Base-Backbone interact. energy: -0.005
local terms energy: -146.002424
where:
bonds (distance) C4'-P energy: -22.839
bonds (distance) P-C4' energy: -29.029
flat angles C4'-P-C4' energy: -26.464
flat angles P-C4'-P energy: -24.412
tors. eta vs tors. theta energy: -43.258
Dist. restrs. and SS energy: 1.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -478.557845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.557845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.744847 (E_RNA)
where:
Base-Base interactions energy: -332.068
where: short stacking energy: -121.148
Base-Backbone interact. energy: -0.301
local terms energy: -146.375580
where:
bonds (distance) C4'-P energy: -22.239
bonds (distance) P-C4' energy: -26.766
flat angles C4'-P-C4' energy: -30.882
flat angles P-C4'-P energy: -20.543
tors. eta vs tors. theta energy: -45.946
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -430.393585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.393585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.118959 (E_RNA)
where:
Base-Base interactions energy: -313.094
where: short stacking energy: -107.807
Base-Backbone interact. energy: -0.159
local terms energy: -119.827029
where:
bonds (distance) C4'-P energy: -9.619
bonds (distance) P-C4' energy: -32.495
flat angles C4'-P-C4' energy: -28.733
flat angles P-C4'-P energy: -17.615
tors. eta vs tors. theta energy: -31.366
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -539.873547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.873547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.258363 (E_RNA)
where:
Base-Base interactions energy: -383.162
where: short stacking energy: -146.700
Base-Backbone interact. energy: -0.731
local terms energy: -156.365753
where:
bonds (distance) C4'-P energy: -32.299
bonds (distance) P-C4' energy: -31.955
flat angles C4'-P-C4' energy: -26.337
flat angles P-C4'-P energy: -18.020
tors. eta vs tors. theta energy: -47.754
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: 2, replica: 1
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -547.105890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.105890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.265347 (E_RNA)
where:
Base-Base interactions energy: -385.660
where: short stacking energy: -150.236
Base-Backbone interact. energy: -0.601
local terms energy: -161.360609
where:
bonds (distance) C4'-P energy: -27.543
bonds (distance) P-C4' energy: -27.723
flat angles C4'-P-C4' energy: -30.873
flat angles P-C4'-P energy: -25.593
tors. eta vs tors. theta energy: -49.628
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -539.261045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.261045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.752562 (E_RNA)
where:
Base-Base interactions energy: -380.430
where: short stacking energy: -148.430
Base-Backbone interact. energy: -0.000
local terms energy: -159.322138
where:
bonds (distance) C4'-P energy: -24.862
bonds (distance) P-C4' energy: -33.477
flat angles C4'-P-C4' energy: -31.009
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -45.937
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -529.065508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.065508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.462664 (E_RNA)
where:
Base-Base interactions energy: -378.157
where: short stacking energy: -155.230
Base-Backbone interact. energy: -0.475
local terms energy: -150.831508
where:
bonds (distance) C4'-P energy: -23.432
bonds (distance) P-C4' energy: -24.824
flat angles C4'-P-C4' energy: -31.701
flat angles P-C4'-P energy: -22.575
tors. eta vs tors. theta energy: -48.299
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -515.328544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.328544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.354905 (E_RNA)
where:
Base-Base interactions energy: -378.184
where: short stacking energy: -148.466
Base-Backbone interact. energy: -0.192
local terms energy: -136.978726
where:
bonds (distance) C4'-P energy: -20.037
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -18.806
tors. eta vs tors. theta energy: -46.437
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -504.419468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.419468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.782553 (E_RNA)
where:
Base-Base interactions energy: -364.284
where: short stacking energy: -140.013
Base-Backbone interact. energy: -0.420
local terms energy: -140.606744
where:
bonds (distance) C4'-P energy: -21.292
bonds (distance) P-C4' energy: -23.289
flat angles C4'-P-C4' energy: -28.525
flat angles P-C4'-P energy: -19.371
tors. eta vs tors. theta energy: -48.129
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -495.338454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.338454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.152780 (E_RNA)
where:
Base-Base interactions energy: -344.900
where: short stacking energy: -134.433
Base-Backbone interact. energy: -0.004
local terms energy: -151.248543
where:
bonds (distance) C4'-P energy: -28.064
bonds (distance) P-C4' energy: -23.866
flat angles C4'-P-C4' energy: -29.674
flat angles P-C4'-P energy: -22.054
tors. eta vs tors. theta energy: -47.591
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -496.395941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.395941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.912986 (E_RNA)
where:
Base-Base interactions energy: -356.152
where: short stacking energy: -139.666
Base-Backbone interact. energy: -0.001
local terms energy: -140.760350
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -26.702
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -49.037
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: 7
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -491.269039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.269039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.683651 (E_RNA)
where:
Base-Base interactions energy: -352.876
where: short stacking energy: -136.535
Base-Backbone interact. energy: -0.001
local terms energy: -138.806966
where:
bonds (distance) C4'-P energy: -26.455
bonds (distance) P-C4' energy: -23.363
flat angles C4'-P-C4' energy: -28.454
flat angles P-C4'-P energy: -17.503
tors. eta vs tors. theta energy: -43.031
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: 8
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -433.782081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.782081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.093318 (E_RNA)
where:
Base-Base interactions energy: -310.586
where: short stacking energy: -116.944
Base-Backbone interact. energy: -0.157
local terms energy: -125.350345
where:
bonds (distance) C4'-P energy: -19.001
bonds (distance) P-C4' energy: -30.336
flat angles C4'-P-C4' energy: -26.417
flat angles P-C4'-P energy: -18.601
tors. eta vs tors. theta energy: -30.996
Dist. restrs. and SS energy: 2.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -545.970957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.970957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.181299 (E_RNA)
where:
Base-Base interactions energy: -391.802
where: short stacking energy: -151.067
Base-Backbone interact. energy: -0.006
local terms energy: -154.763409
where:
bonds (distance) C4'-P energy: -21.135
bonds (distance) P-C4' energy: -27.096
flat angles C4'-P-C4' energy: -30.093
flat angles P-C4'-P energy: -26.635
tors. eta vs tors. theta energy: -49.805
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -544.947698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.947698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.749964 (E_RNA)
where:
Base-Base interactions energy: -380.070
where: short stacking energy: -147.048
Base-Backbone interact. energy: -0.290
local terms energy: -165.390652
where:
bonds (distance) C4'-P energy: -28.279
bonds (distance) P-C4' energy: -27.720
flat angles C4'-P-C4' energy: -34.960
flat angles P-C4'-P energy: -23.605
tors. eta vs tors. theta energy: -50.826
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -533.404592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.404592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.232748 (E_RNA)
where:
Base-Base interactions energy: -382.105
where: short stacking energy: -142.307
Base-Backbone interact. energy: -0.223
local terms energy: -151.905010
where:
bonds (distance) C4'-P energy: -22.924
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -32.867
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -47.126
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -522.807688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.807688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.083587 (E_RNA)
where:
Base-Base interactions energy: -366.338
where: short stacking energy: -139.244
Base-Backbone interact. energy: -0.001
local terms energy: -156.745111
where:
bonds (distance) C4'-P energy: -30.110
bonds (distance) P-C4' energy: -26.111
flat angles C4'-P-C4' energy: -32.412
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -47.874
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: 3
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -517.465554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.465554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.042361 (E_RNA)
where:
Base-Base interactions energy: -358.271
where: short stacking energy: -141.210
Base-Backbone interact. energy: -0.024
local terms energy: -159.747657
where:
bonds (distance) C4'-P energy: -24.673
bonds (distance) P-C4' energy: -32.855
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -22.894
tors. eta vs tors. theta energy: -48.923
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: 6, replica: 4
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -514.137025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.137025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.607305 (E_RNA)
where:
Base-Base interactions energy: -376.090
where: short stacking energy: -140.103
Base-Backbone interact. energy: -0.003
local terms energy: -138.513985
where:
bonds (distance) C4'-P energy: -21.714
bonds (distance) P-C4' energy: -23.486
flat angles C4'-P-C4' energy: -26.403
flat angles P-C4'-P energy: -20.219
tors. eta vs tors. theta energy: -46.692
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -500.053648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.053648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.341484 (E_RNA)
where:
Base-Base interactions energy: -365.667
where: short stacking energy: -144.444
Base-Backbone interact. energy: -0.001
local terms energy: -134.673614
where:
bonds (distance) C4'-P energy: -23.230
bonds (distance) P-C4' energy: -14.596
flat angles C4'-P-C4' energy: -32.784
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -42.833
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: 6
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -493.470870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.470870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.986821 (E_RNA)
where:
Base-Base interactions energy: -349.749
where: short stacking energy: -133.423
Base-Backbone interact. energy: -0.153
local terms energy: -146.231747
where:
bonds (distance) C4'-P energy: -20.780
bonds (distance) P-C4' energy: -30.729
flat angles C4'-P-C4' energy: -32.781
flat angles P-C4'-P energy: -19.697
tors. eta vs tors. theta energy: -42.245
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -488.444249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.444249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.896202 (E_RNA)
where:
Base-Base interactions energy: -346.994
where: short stacking energy: -134.346
Base-Backbone interact. energy: 0.048
local terms energy: -141.949929
where:
bonds (distance) C4'-P energy: -21.638
bonds (distance) P-C4' energy: -27.161
flat angles C4'-P-C4' energy: -24.535
flat angles P-C4'-P energy: -21.154
tors. eta vs tors. theta energy: -47.460
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: 246
Temperature: 1.350000
Total energy: -451.991926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.991926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.837396 (E_RNA)
where:
Base-Base interactions energy: -336.170
where: short stacking energy: -125.493
Base-Backbone interact. energy: -0.335
local terms energy: -116.333366
where:
bonds (distance) C4'-P energy: -14.485
bonds (distance) P-C4' energy: -26.726
flat angles C4'-P-C4' energy: -24.113
flat angles P-C4'-P energy: -15.053
tors. eta vs tors. theta energy: -35.956
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -540.563846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.563846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.690418 (E_RNA)
where:
Base-Base interactions energy: -376.702
where: short stacking energy: -146.604
Base-Backbone interact. energy: -0.167
local terms energy: -164.778663
where:
bonds (distance) C4'-P energy: -22.439
bonds (distance) P-C4' energy: -34.319
flat angles C4'-P-C4' energy: -36.876
flat angles P-C4'-P energy: -22.073
tors. eta vs tors. theta energy: -49.072
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -541.981269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.981269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.162545 (E_RNA)
where:
Base-Base interactions energy: -382.455
where: short stacking energy: -147.353
Base-Backbone interact. energy: -0.097
local terms energy: -159.610677
where:
bonds (distance) C4'-P energy: -21.914
bonds (distance) P-C4' energy: -25.950
flat angles C4'-P-C4' energy: -33.803
flat angles P-C4'-P energy: -26.895
tors. eta vs tors. theta energy: -51.049
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: 1
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -536.351227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.351227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.435799 (E_RNA)
where:
Base-Base interactions energy: -383.021
where: short stacking energy: -147.141
Base-Backbone interact. energy: -0.003
local terms energy: -154.608657
where:
bonds (distance) C4'-P energy: -24.206
bonds (distance) P-C4' energy: -24.555
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -25.785
tors. eta vs tors. theta energy: -48.224
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -527.317622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.317622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.667248 (E_RNA)
where:
Base-Base interactions energy: -371.039
where: short stacking energy: -143.570
Base-Backbone interact. energy: -0.007
local terms energy: -156.621770
where:
bonds (distance) C4'-P energy: -26.634
bonds (distance) P-C4' energy: -25.579
flat angles C4'-P-C4' energy: -33.402
flat angles P-C4'-P energy: -22.381
tors. eta vs tors. theta energy: -48.626
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -509.798295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.798295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.002069 (E_RNA)
where:
Base-Base interactions energy: -356.166
where: short stacking energy: -142.601
Base-Backbone interact. energy: -0.009
local terms energy: -153.827461
where:
bonds (distance) C4'-P energy: -27.252
bonds (distance) P-C4' energy: -21.942
flat angles C4'-P-C4' energy: -34.557
flat angles P-C4'-P energy: -24.347
tors. eta vs tors. theta energy: -45.729
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: 6, replica: 2
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -508.946647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.946647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.497115 (E_RNA)
where:
Base-Base interactions energy: -362.393
where: short stacking energy: -138.587
Base-Backbone interact. energy: -0.088
local terms energy: -147.015521
where:
bonds (distance) C4'-P energy: -22.790
bonds (distance) P-C4' energy: -29.643
flat angles C4'-P-C4' energy: -27.490
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -43.797
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: 7, replica: 4
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -502.224657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.224657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.620089 (E_RNA)
where:
Base-Base interactions energy: -358.195
where: short stacking energy: -139.646
Base-Backbone interact. energy: -0.109
local terms energy: -144.316008
where:
bonds (distance) C4'-P energy: -24.349
bonds (distance) P-C4' energy: -28.306
flat angles C4'-P-C4' energy: -27.058
flat angles P-C4'-P energy: -20.567
tors. eta vs tors. theta energy: -44.035
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -491.998913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.998913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.492020 (E_RNA)
where:
Base-Base interactions energy: -360.884
where: short stacking energy: -132.804
Base-Backbone interact. energy: -0.005
local terms energy: -132.615399
where:
bonds (distance) C4'-P energy: -28.598
bonds (distance) P-C4' energy: -11.997
flat angles C4'-P-C4' energy: -26.587
flat angles P-C4'-P energy: -17.934
tors. eta vs tors. theta energy: -47.499
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -477.339835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.339835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.847750 (E_RNA)
where:
Base-Base interactions energy: -327.173
where: short stacking energy: -120.201
Base-Backbone interact. energy: -0.001
local terms energy: -150.673669
where:
bonds (distance) C4'-P energy: -23.072
bonds (distance) P-C4' energy: -27.680
flat angles C4'-P-C4' energy: -32.083
flat angles P-C4'-P energy: -23.545
tors. eta vs tors. theta energy: -44.294
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: 10, replica: 8
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -436.944707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.944707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.515786 (E_RNA)
where:
Base-Base interactions energy: -316.172
where: short stacking energy: -120.224
Base-Backbone interact. energy: -0.610
local terms energy: -123.811416
where:
bonds (distance) C4'-P energy: -18.969
bonds (distance) P-C4' energy: -24.845
flat angles C4'-P-C4' energy: -27.507
flat angles P-C4'-P energy: -12.403
tors. eta vs tors. theta energy: -40.088
Dist. restrs. and SS energy: 2.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -548.900562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.900562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.178277 (E_RNA)
where:
Base-Base interactions energy: -386.167
where: short stacking energy: -156.283
Base-Backbone interact. energy: -0.000
local terms energy: -163.010897
where:
bonds (distance) C4'-P energy: -27.884
bonds (distance) P-C4' energy: -27.498
flat angles C4'-P-C4' energy: -32.769
flat angles P-C4'-P energy: -27.071
tors. eta vs tors. theta energy: -47.788
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: 10
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -540.835918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.835918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.173236 (E_RNA)
where:
Base-Base interactions energy: -380.840
where: short stacking energy: -147.851
Base-Backbone interact. energy: -0.004
local terms energy: -161.516328
where:
bonds (distance) C4'-P energy: -30.128
bonds (distance) P-C4' energy: -27.760
flat angles C4'-P-C4' energy: -31.711
flat angles P-C4'-P energy: -22.236
tors. eta vs tors. theta energy: -49.682
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -522.702680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.702680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.123580 (E_RNA)
where:
Base-Base interactions energy: -363.697
where: short stacking energy: -142.712
Base-Backbone interact. energy: 2.164
local terms energy: -161.590821
where:
bonds (distance) C4'-P energy: -26.461
bonds (distance) P-C4' energy: -31.676
flat angles C4'-P-C4' energy: -31.393
flat angles P-C4'-P energy: -23.299
tors. eta vs tors. theta energy: -48.762
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: 1
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -528.619032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.619032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.376595 (E_RNA)
where:
Base-Base interactions energy: -371.635
where: short stacking energy: -148.585
Base-Backbone interact. energy: -0.000
local terms energy: -157.741594
where:
bonds (distance) C4'-P energy: -24.466
bonds (distance) P-C4' energy: -24.233
flat angles C4'-P-C4' energy: -32.796
flat angles P-C4'-P energy: -26.904
tors. eta vs tors. theta energy: -49.342
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: 5, replica: 2
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -516.954142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.954142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.370191 (E_RNA)
where:
Base-Base interactions energy: -372.397
where: short stacking energy: -137.009
Base-Backbone interact. energy: -0.155
local terms energy: -144.818387
where:
bonds (distance) C4'-P energy: -27.308
bonds (distance) P-C4' energy: -25.664
flat angles C4'-P-C4' energy: -27.650
flat angles P-C4'-P energy: -17.922
tors. eta vs tors. theta energy: -46.275
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -505.808067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.808067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.066746 (E_RNA)
where:
Base-Base interactions energy: -365.889
where: short stacking energy: -141.562
Base-Backbone interact. energy: -0.002
local terms energy: -140.176656
where:
bonds (distance) C4'-P energy: -25.981
bonds (distance) P-C4' energy: -23.475
flat angles C4'-P-C4' energy: -25.230
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -44.536
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -510.577369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.577369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.587325 (E_RNA)
where:
Base-Base interactions energy: -358.017
where: short stacking energy: -143.628
Base-Backbone interact. energy: -0.021
local terms energy: -153.549320
where:
bonds (distance) C4'-P energy: -25.252
bonds (distance) P-C4' energy: -31.109
flat angles C4'-P-C4' energy: -29.989
flat angles P-C4'-P energy: -18.182
tors. eta vs tors. theta energy: -49.018
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: 8, replica: 7
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -495.312555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.312555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.260899 (E_RNA)
where:
Base-Base interactions energy: -356.587
where: short stacking energy: -143.625
Base-Backbone interact. energy: 0.128
local terms energy: -139.801440
where:
bonds (distance) C4'-P energy: -29.202
bonds (distance) P-C4' energy: -17.668
flat angles C4'-P-C4' energy: -29.907
flat angles P-C4'-P energy: -17.894
tors. eta vs tors. theta energy: -45.130
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: 9, replica: 6
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -461.445301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.445301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.898711 (E_RNA)
where:
Base-Base interactions energy: -318.732
where: short stacking energy: -116.043
Base-Backbone interact. energy: -0.043
local terms energy: -144.455222
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -25.408
flat angles C4'-P-C4' energy: -31.016
flat angles P-C4'-P energy: -19.929
tors. eta vs tors. theta energy: -42.202
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -438.528109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.528109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.862630 (E_RNA)
where:
Base-Base interactions energy: -325.207
where: short stacking energy: -123.120
Base-Backbone interact. energy: -0.109
local terms energy: -114.854675
where:
bonds (distance) C4'-P energy: -21.847
bonds (distance) P-C4' energy: -20.330
flat angles C4'-P-C4' energy: -24.634
flat angles P-C4'-P energy: -11.143
tors. eta vs tors. theta energy: -36.901
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -537.906698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.906698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.135542 (E_RNA)
where:
Base-Base interactions energy: -375.412
where: short stacking energy: -151.562
Base-Backbone interact. energy: -0.008
local terms energy: -162.716395
where:
bonds (distance) C4'-P energy: -27.975
bonds (distance) P-C4' energy: -27.600
flat angles C4'-P-C4' energy: -29.820
flat angles P-C4'-P energy: -27.651
tors. eta vs tors. theta energy: -49.671
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -538.409440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.409440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.651991 (E_RNA)
where:
Base-Base interactions energy: -378.098
where: short stacking energy: -148.396
Base-Backbone interact. energy: -0.088
local terms energy: -160.465934
where:
bonds (distance) C4'-P energy: -31.314
bonds (distance) P-C4' energy: -27.951
flat angles C4'-P-C4' energy: -28.622
flat angles P-C4'-P energy: -25.720
tors. eta vs tors. theta energy: -46.859
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: 249
Temperature: 1.000000
Total energy: -530.691460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.691460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.800608 (E_RNA)
where:
Base-Base interactions energy: -373.277
where: short stacking energy: -143.821
Base-Backbone interact. energy: -0.001
local terms energy: -158.223770
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -28.501
flat angles C4'-P-C4' energy: -32.110
flat angles P-C4'-P energy: -28.356
tors. eta vs tors. theta energy: -43.842
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -522.505376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.505376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.933731 (E_RNA)
where:
Base-Base interactions energy: -377.371
where: short stacking energy: -149.656
Base-Backbone interact. energy: -0.220
local terms energy: -145.342993
where:
bonds (distance) C4'-P energy: -25.379
bonds (distance) P-C4' energy: -22.508
flat angles C4'-P-C4' energy: -25.663
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -49.052
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: 5, replica: 2
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -520.136513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.136513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.512478 (E_RNA)
where:
Base-Base interactions energy: -359.674
where: short stacking energy: -137.724
Base-Backbone interact. energy: -0.000
local terms energy: -160.838622
where:
bonds (distance) C4'-P energy: -29.046
bonds (distance) P-C4' energy: -31.932
flat angles C4'-P-C4' energy: -31.661
flat angles P-C4'-P energy: -22.563
tors. eta vs tors. theta energy: -45.637
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: 4
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -514.740012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.740012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.160141 (E_RNA)
where:
Base-Base interactions energy: -364.028
where: short stacking energy: -138.536
Base-Backbone interact. energy: -0.002
local terms energy: -151.129657
where:
bonds (distance) C4'-P energy: -22.638
bonds (distance) P-C4' energy: -31.161
flat angles C4'-P-C4' energy: -28.049
flat angles P-C4'-P energy: -24.045
tors. eta vs tors. theta energy: -45.235
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -496.540062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.540062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.022940 (E_RNA)
where:
Base-Base interactions energy: -361.078
where: short stacking energy: -139.692
Base-Backbone interact. energy: -0.022
local terms energy: -136.347391
where:
bonds (distance) C4'-P energy: -17.537
bonds (distance) P-C4' energy: -25.824
flat angles C4'-P-C4' energy: -30.369
flat angles P-C4'-P energy: -19.772
tors. eta vs tors. theta energy: -42.846
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -479.874989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.874989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.901214 (E_RNA)
where:
Base-Base interactions energy: -349.734
where: short stacking energy: -129.153
Base-Backbone interact. energy: -0.002
local terms energy: -131.165511
where:
bonds (distance) C4'-P energy: -22.275
bonds (distance) P-C4' energy: -22.449
flat angles C4'-P-C4' energy: -25.812
flat angles P-C4'-P energy: -18.307
tors. eta vs tors. theta energy: -42.322
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -482.050375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.050375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.436915 (E_RNA)
where:
Base-Base interactions energy: -342.645
where: short stacking energy: -124.416
Base-Backbone interact. energy: -0.024
local terms energy: -139.807992
where:
bonds (distance) C4'-P energy: -19.426
bonds (distance) P-C4' energy: -27.111
flat angles C4'-P-C4' energy: -32.141
flat angles P-C4'-P energy: -17.025
tors. eta vs tors. theta energy: -44.105
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -437.684356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.684356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.365707 (E_RNA)
where:
Base-Base interactions energy: -320.685
where: short stacking energy: -120.083
Base-Backbone interact. energy: -0.078
local terms energy: -119.771286
where:
bonds (distance) C4'-P energy: -24.798
bonds (distance) P-C4' energy: -19.792
flat angles C4'-P-C4' energy: -21.539
flat angles P-C4'-P energy: -17.025
tors. eta vs tors. theta energy: -36.617
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -541.515750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.515750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.567397 (E_RNA)
where:
Base-Base interactions energy: -387.590
where: short stacking energy: -156.541
Base-Backbone interact. energy: -0.032
local terms energy: -153.946189
where:
bonds (distance) C4'-P energy: -25.110
bonds (distance) P-C4' energy: -26.328
flat angles C4'-P-C4' energy: -29.450
flat angles P-C4'-P energy: -26.255
tors. eta vs tors. theta energy: -46.803
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: 3
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -541.460657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.460657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.744969 (E_RNA)
where:
Base-Base interactions energy: -384.970
where: short stacking energy: -151.486
Base-Backbone interact. energy: -0.472
local terms energy: -156.302490
where:
bonds (distance) C4'-P energy: -20.890
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -35.436
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -50.204
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: 1
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -535.832102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.832102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.083684 (E_RNA)
where:
Base-Base interactions energy: -374.586
where: short stacking energy: -142.042
Base-Backbone interact. energy: -0.000
local terms energy: -161.496873
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -29.350
flat angles C4'-P-C4' energy: -34.535
flat angles P-C4'-P energy: -24.961
tors. eta vs tors. theta energy: -44.893
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: 10
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -527.172799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.172799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.401401 (E_RNA)
where:
Base-Base interactions energy: -372.529
where: short stacking energy: -144.351
Base-Backbone interact. energy: -0.004
local terms energy: -154.868291
where:
bonds (distance) C4'-P energy: -27.496
bonds (distance) P-C4' energy: -26.484
flat angles C4'-P-C4' energy: -30.761
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -48.203
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: 250
Temperature: 1.100000
Total energy: -522.847419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.847419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.051043 (E_RNA)
where:
Base-Base interactions energy: -374.498
where: short stacking energy: -148.223
Base-Backbone interact. energy: -0.001
local terms energy: -148.552665
where:
bonds (distance) C4'-P energy: -26.978
bonds (distance) P-C4' energy: -20.731
flat angles C4'-P-C4' energy: -31.864
flat angles P-C4'-P energy: -21.597
tors. eta vs tors. theta energy: -47.383
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: 6, replica: 4
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -502.624529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.624529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.094955 (E_RNA)
where:
Base-Base interactions energy: -366.072
where: short stacking energy: -142.160
Base-Backbone interact. energy: -0.018
local terms energy: -137.527768
where:
bonds (distance) C4'-P energy: -24.347
bonds (distance) P-C4' energy: -19.637
flat angles C4'-P-C4' energy: -26.660
flat angles P-C4'-P energy: -17.424
tors. eta vs tors. theta energy: -49.459
Dist. restrs. and SS energy: 0.470 (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: 9
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -492.722969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.722969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.808274 (E_RNA)
where:
Base-Base interactions energy: -351.467
where: short stacking energy: -131.957
Base-Backbone interact. energy: -0.370
local terms energy: -141.040935
where:
bonds (distance) C4'-P energy: -28.056
bonds (distance) P-C4' energy: -22.202
flat angles C4'-P-C4' energy: -28.535
flat angles P-C4'-P energy: -21.045
tors. eta vs tors. theta energy: -41.203
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -488.408726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.408726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.738655 (E_RNA)
where:
Base-Base interactions energy: -342.633
where: short stacking energy: -129.412
Base-Backbone interact. energy: -0.003
local terms energy: -146.954413
where:
bonds (distance) C4'-P energy: -25.186
bonds (distance) P-C4' energy: -20.465
flat angles C4'-P-C4' energy: -28.940
flat angles P-C4'-P energy: -26.177
tors. eta vs tors. theta energy: -46.186
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -481.608453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.608453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.242790 (E_RNA)
where:
Base-Base interactions energy: -343.127
where: short stacking energy: -122.513
Base-Backbone interact. energy: -0.015
local terms energy: -139.100307
where:
bonds (distance) C4'-P energy: -27.620
bonds (distance) P-C4' energy: -18.210
flat angles C4'-P-C4' energy: -30.402
flat angles P-C4'-P energy: -21.001
tors. eta vs tors. theta energy: -41.868
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: 10, replica: 8
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -438.933101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.933101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.782327 (E_RNA)
where:
Base-Base interactions energy: -323.617
where: short stacking energy: -119.048
Base-Backbone interact. energy: -0.037
local terms energy: -119.419056
where:
bonds (distance) C4'-P energy: -22.968
bonds (distance) P-C4' energy: -16.062
flat angles C4'-P-C4' energy: -23.372
flat angles P-C4'-P energy: -16.752
tors. eta vs tors. theta energy: -40.266
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -539.193594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.193594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.517318 (E_RNA)
where:
Base-Base interactions energy: -389.985
where: short stacking energy: -150.433
Base-Backbone interact. energy: -0.002
local terms energy: -149.529837
where:
bonds (distance) C4'-P energy: -28.236
bonds (distance) P-C4' energy: -27.183
flat angles C4'-P-C4' energy: -26.602
flat angles P-C4'-P energy: -20.878
tors. eta vs tors. theta energy: -46.632
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -546.053476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.053476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.307813 (E_RNA)
where:
Base-Base interactions energy: -383.978
where: short stacking energy: -146.065
Base-Backbone interact. energy: -0.001
local terms energy: -162.328603
where:
bonds (distance) C4'-P energy: -25.910
bonds (distance) P-C4' energy: -31.453
flat angles C4'-P-C4' energy: -32.877
flat angles P-C4'-P energy: -24.809
tors. eta vs tors. theta energy: -47.281
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: 3
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -534.242666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.242666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.288180 (E_RNA)
where:
Base-Base interactions energy: -376.089
where: short stacking energy: -146.649
Base-Backbone interact. energy: -0.723
local terms energy: -157.476884
where:
bonds (distance) C4'-P energy: -24.715
bonds (distance) P-C4' energy: -29.617
flat angles C4'-P-C4' energy: -29.518
flat angles P-C4'-P energy: -25.998
tors. eta vs tors. theta energy: -47.630
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -521.415748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.415748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.920052 (E_RNA)
where:
Base-Base interactions energy: -362.295
where: short stacking energy: -138.072
Base-Backbone interact. energy: -0.000
local terms energy: -159.624549
where:
bonds (distance) C4'-P energy: -26.003
bonds (distance) P-C4' energy: -31.464
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -25.283
tors. eta vs tors. theta energy: -47.163
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: 10
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -509.934902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.934902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.195248 (E_RNA)
where:
Base-Base interactions energy: -362.416
where: short stacking energy: -140.471
Base-Backbone interact. energy: -0.019
local terms energy: -147.760929
where:
bonds (distance) C4'-P energy: -25.025
bonds (distance) P-C4' energy: -23.758
flat angles C4'-P-C4' energy: -27.624
flat angles P-C4'-P energy: -25.435
tors. eta vs tors. theta energy: -45.919
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: 4
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -506.491090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.491090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.604746 (E_RNA)
where:
Base-Base interactions energy: -365.190
where: short stacking energy: -143.211
Base-Backbone interact. energy: -0.288
local terms energy: -141.126650
where:
bonds (distance) C4'-P energy: -29.254
bonds (distance) P-C4' energy: -21.222
flat angles C4'-P-C4' energy: -23.673
flat angles P-C4'-P energy: -21.168
tors. eta vs tors. theta energy: -45.810
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: 9
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -508.357191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.357191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.027754 (E_RNA)
where:
Base-Base interactions energy: -361.150
where: short stacking energy: -139.758
Base-Backbone interact. energy: -0.047
local terms energy: -148.451282
where:
bonds (distance) C4'-P energy: -28.204
bonds (distance) P-C4' energy: -23.258
flat angles C4'-P-C4' energy: -30.690
flat angles P-C4'-P energy: -20.051
tors. eta vs tors. theta energy: -46.249
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -486.531802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.531802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.747161 (E_RNA)
where:
Base-Base interactions energy: -357.024
where: short stacking energy: -129.951
Base-Backbone interact. energy: 0.384
local terms energy: -130.107876
where:
bonds (distance) C4'-P energy: -21.714
bonds (distance) P-C4' energy: -19.578
flat angles C4'-P-C4' energy: -27.971
flat angles P-C4'-P energy: -18.131
tors. eta vs tors. theta energy: -42.715
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: 6
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -464.384150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.384150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.166014 (E_RNA)
where:
Base-Base interactions energy: -335.811
where: short stacking energy: -127.607
Base-Backbone interact. energy: 1.243
local terms energy: -131.532267
where:
bonds (distance) C4'-P energy: -18.361
bonds (distance) P-C4' energy: -25.941
flat angles C4'-P-C4' energy: -27.660
flat angles P-C4'-P energy: -19.137
tors. eta vs tors. theta energy: -40.434
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -419.324997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.324997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.922760 (E_RNA)
where:
Base-Base interactions energy: -311.731
where: short stacking energy: -114.050
Base-Backbone interact. energy: 0.311
local terms energy: -108.502679
where:
bonds (distance) C4'-P energy: -17.497
bonds (distance) P-C4' energy: -25.737
flat angles C4'-P-C4' energy: -22.270
flat angles P-C4'-P energy: -11.358
tors. eta vs tors. theta energy: -31.640
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: 1, replica: 1
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -549.696099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.696099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.740056 (E_RNA)
where:
Base-Base interactions energy: -386.170
where: short stacking energy: -148.511
Base-Backbone interact. energy: -0.038
local terms energy: -163.531529
where:
bonds (distance) C4'-P energy: -25.467
bonds (distance) P-C4' energy: -33.065
flat angles C4'-P-C4' energy: -31.204
flat angles P-C4'-P energy: -23.283
tors. eta vs tors. theta energy: -50.512
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -532.309581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.309581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.612731 (E_RNA)
where:
Base-Base interactions energy: -381.285
where: short stacking energy: -146.483
Base-Backbone interact. energy: -0.024
local terms energy: -151.304421
where:
bonds (distance) C4'-P energy: -30.544
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -27.432
flat angles P-C4'-P energy: -22.217
tors. eta vs tors. theta energy: -42.843
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: 2
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -537.777724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.777724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.416803 (E_RNA)
where:
Base-Base interactions energy: -381.840
where: short stacking energy: -152.467
Base-Backbone interact. energy: -0.126
local terms energy: -156.451233
where:
bonds (distance) C4'-P energy: -20.602
bonds (distance) P-C4' energy: -28.457
flat angles C4'-P-C4' energy: -32.876
flat angles P-C4'-P energy: -24.800
tors. eta vs tors. theta energy: -49.716
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -519.797779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.797779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.214201 (E_RNA)
where:
Base-Base interactions energy: -372.500
where: short stacking energy: -144.121
Base-Backbone interact. energy: -0.001
local terms energy: -147.713242
where:
bonds (distance) C4'-P energy: -17.851
bonds (distance) P-C4' energy: -29.463
flat angles C4'-P-C4' energy: -28.998
flat angles P-C4'-P energy: -21.092
tors. eta vs tors. theta energy: -50.309
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: 4
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -522.347606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.347606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.720459 (E_RNA)
where:
Base-Base interactions energy: -369.314
where: short stacking energy: -136.240
Base-Backbone interact. energy: 0.030
local terms energy: -153.436235
where:
bonds (distance) C4'-P energy: -28.250
bonds (distance) P-C4' energy: -22.484
flat angles C4'-P-C4' energy: -32.510
flat angles P-C4'-P energy: -23.899
tors. eta vs tors. theta energy: -46.294
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -497.445615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.445615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.617806 (E_RNA)
where:
Base-Base interactions energy: -359.652
where: short stacking energy: -137.047
Base-Backbone interact. energy: -0.478
local terms energy: -137.487087
where:
bonds (distance) C4'-P energy: -20.641
bonds (distance) P-C4' energy: -24.803
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -17.418
tors. eta vs tors. theta energy: -45.016
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -497.457545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.457545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.697590 (E_RNA)
where:
Base-Base interactions energy: -349.579
where: short stacking energy: -129.034
Base-Backbone interact. energy: -0.053
local terms energy: -148.433980
where:
bonds (distance) C4'-P energy: -25.028
bonds (distance) P-C4' energy: -27.589
flat angles C4'-P-C4' energy: -26.428
flat angles P-C4'-P energy: -23.371
tors. eta vs tors. theta energy: -46.018
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -485.801236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.801236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.528353 (E_RNA)
where:
Base-Base interactions energy: -350.118
where: short stacking energy: -137.624
Base-Backbone interact. energy: -0.001
local terms energy: -136.409142
where:
bonds (distance) C4'-P energy: -19.457
bonds (distance) P-C4' energy: -22.216
flat angles C4'-P-C4' energy: -27.737
flat angles P-C4'-P energy: -20.598
tors. eta vs tors. theta energy: -46.401
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -481.283431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.283431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.533459 (E_RNA)
where:
Base-Base interactions energy: -350.434
where: short stacking energy: -129.357
Base-Backbone interact. energy: 2.885
local terms energy: -133.985282
where:
bonds (distance) C4'-P energy: -24.277
bonds (distance) P-C4' energy: -21.756
flat angles C4'-P-C4' energy: -26.096
flat angles P-C4'-P energy: -19.658
tors. eta vs tors. theta energy: -42.198
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: 10, replica: 8
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -419.909101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.909101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.207266 (E_RNA)
where:
Base-Base interactions energy: -302.867
where: short stacking energy: -108.449
Base-Backbone interact. energy: 0.883
local terms energy: -121.223358
where:
bonds (distance) C4'-P energy: -28.344
bonds (distance) P-C4' energy: -22.685
flat angles C4'-P-C4' energy: -27.086
flat angles P-C4'-P energy: -10.863
tors. eta vs tors. theta energy: -32.246
Dist. restrs. and SS energy: 3.298 (S_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: 253
Temperature: 0.900000
Total energy: -551.874741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.874741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.374573 (E_RNA)
where:
Base-Base interactions energy: -383.850
where: short stacking energy: -153.881
Base-Backbone interact. energy: -0.001
local terms energy: -168.523809
where:
bonds (distance) C4'-P energy: -31.385
bonds (distance) P-C4' energy: -29.427
flat angles C4'-P-C4' energy: -33.113
flat angles P-C4'-P energy: -25.938
tors. eta vs tors. theta energy: -48.661
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -541.737021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.737021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.785077 (E_RNA)
where:
Base-Base interactions energy: -370.764
where: short stacking energy: -146.955
Base-Backbone interact. energy: -0.001
local terms energy: -172.019907
where:
bonds (distance) C4'-P energy: -32.328
bonds (distance) P-C4' energy: -28.985
flat angles C4'-P-C4' energy: -34.031
flat angles P-C4'-P energy: -26.380
tors. eta vs tors. theta energy: -50.296
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -521.041518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.041518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.452272 (E_RNA)
where:
Base-Base interactions energy: -371.964
where: short stacking energy: -148.075
Base-Backbone interact. energy: -0.241
local terms energy: -149.246709
where:
bonds (distance) C4'-P energy: -22.746
bonds (distance) P-C4' energy: -30.505
flat angles C4'-P-C4' energy: -24.884
flat angles P-C4'-P energy: -23.682
tors. eta vs tors. theta energy: -47.430
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -531.305531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.305531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.722178 (E_RNA)
where:
Base-Base interactions energy: -373.478
where: short stacking energy: -145.107
Base-Backbone interact. energy: -0.002
local terms energy: -158.915412
where:
bonds (distance) C4'-P energy: -25.995
bonds (distance) P-C4' energy: -29.903
flat angles C4'-P-C4' energy: -36.147
flat angles P-C4'-P energy: -19.992
tors. eta vs tors. theta energy: -46.878
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -517.741438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.741438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.306146 (E_RNA)
where:
Base-Base interactions energy: -377.483
where: short stacking energy: -134.588
Base-Backbone interact. energy: -0.007
local terms energy: -141.815868
where:
bonds (distance) C4'-P energy: -20.088
bonds (distance) P-C4' energy: -23.693
flat angles C4'-P-C4' energy: -27.877
flat angles P-C4'-P energy: -21.657
tors. eta vs tors. theta energy: -48.501
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -490.490449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.490449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.971852 (E_RNA)
where:
Base-Base interactions energy: -344.807
where: short stacking energy: -136.395
Base-Backbone interact. energy: -0.029
local terms energy: -146.136077
where:
bonds (distance) C4'-P energy: -23.593
bonds (distance) P-C4' energy: -21.836
flat angles C4'-P-C4' energy: -31.870
flat angles P-C4'-P energy: -23.671
tors. eta vs tors. theta energy: -45.166
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -479.515509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.515509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.115618 (E_RNA)
where:
Base-Base interactions energy: -352.570
where: short stacking energy: -138.867
Base-Backbone interact. energy: -0.474
local terms energy: -127.911472
where:
bonds (distance) C4'-P energy: -23.783
bonds (distance) P-C4' energy: -17.597
flat angles C4'-P-C4' energy: -25.119
flat angles P-C4'-P energy: -18.632
tors. eta vs tors. theta energy: -42.780
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -501.387978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.387978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.018053 (E_RNA)
where:
Base-Base interactions energy: -356.611
where: short stacking energy: -138.122
Base-Backbone interact. energy: -0.173
local terms energy: -145.233930
where:
bonds (distance) C4'-P energy: -30.213
bonds (distance) P-C4' energy: -18.957
flat angles C4'-P-C4' energy: -32.340
flat angles P-C4'-P energy: -17.627
tors. eta vs tors. theta energy: -46.097
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: 9, replica: 7
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -484.788939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.788939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.391727 (E_RNA)
where:
Base-Base interactions energy: -346.631
where: short stacking energy: -128.145
Base-Backbone interact. energy: -0.137
local terms energy: -138.771829
where:
bonds (distance) C4'-P energy: -22.436
bonds (distance) P-C4' energy: -23.841
flat angles C4'-P-C4' energy: -26.966
flat angles P-C4'-P energy: -27.731
tors. eta vs tors. theta energy: -37.798
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -418.803069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.803069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.869835 (E_RNA)
where:
Base-Base interactions energy: -306.485
where: short stacking energy: -109.120
Base-Backbone interact. energy: -0.154
local terms energy: -115.231142
where:
bonds (distance) C4'-P energy: -22.784
bonds (distance) P-C4' energy: -18.641
flat angles C4'-P-C4' energy: -22.259
flat angles P-C4'-P energy: -18.257
tors. eta vs tors. theta energy: -33.290
Dist. restrs. and SS energy: 3.067 (S_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: 254
Temperature: 0.900000
Total energy: -542.311657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.311657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.489766 (E_RNA)
where:
Base-Base interactions energy: -385.161
where: short stacking energy: -152.282
Base-Backbone interact. energy: -0.001
local terms energy: -157.489105
where:
bonds (distance) C4'-P energy: -23.023
bonds (distance) P-C4' energy: -29.860
flat angles C4'-P-C4' energy: -29.740
flat angles P-C4'-P energy: -27.521
tors. eta vs tors. theta energy: -47.344
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -540.607424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.607424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.348210 (E_RNA)
where:
Base-Base interactions energy: -373.298
where: short stacking energy: -144.431
Base-Backbone interact. energy: -0.011
local terms energy: -168.782741
where:
bonds (distance) C4'-P energy: -27.150
bonds (distance) P-C4' energy: -32.047
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -27.797
tors. eta vs tors. theta energy: -49.313
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -526.607134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.607134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.219024 (E_RNA)
where:
Base-Base interactions energy: -369.513
where: short stacking energy: -140.362
Base-Backbone interact. energy: -0.035
local terms energy: -157.671292
where:
bonds (distance) C4'-P energy: -26.287
bonds (distance) P-C4' energy: -31.266
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -22.144
tors. eta vs tors. theta energy: -46.741
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -521.629507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.629507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.933815 (E_RNA)
where:
Base-Base interactions energy: -379.592
where: short stacking energy: -146.566
Base-Backbone interact. energy: -0.019
local terms energy: -142.323043
where:
bonds (distance) C4'-P energy: -22.387
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -26.097
flat angles P-C4'-P energy: -18.036
tors. eta vs tors. theta energy: -47.101
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -516.505471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.505471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.846480 (E_RNA)
where:
Base-Base interactions energy: -367.588
where: short stacking energy: -139.314
Base-Backbone interact. energy: 0.597
local terms energy: -149.855482
where:
bonds (distance) C4'-P energy: -25.618
bonds (distance) P-C4' energy: -26.121
flat angles C4'-P-C4' energy: -27.825
flat angles P-C4'-P energy: -23.820
tors. eta vs tors. theta energy: -46.472
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: 3
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -511.173032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.173032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.164662 (E_RNA)
where:
Base-Base interactions energy: -364.630
where: short stacking energy: -131.207
Base-Backbone interact. energy: 0.943
local terms energy: -148.477370
where:
bonds (distance) C4'-P energy: -25.821
bonds (distance) P-C4' energy: -25.360
flat angles C4'-P-C4' energy: -27.847
flat angles P-C4'-P energy: -23.039
tors. eta vs tors. theta energy: -46.410
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -499.350094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.350094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.141010 (E_RNA)
where:
Base-Base interactions energy: -349.390
where: short stacking energy: -135.217
Base-Backbone interact. energy: 0.678
local terms energy: -151.428437
where:
bonds (distance) C4'-P energy: -27.195
bonds (distance) P-C4' energy: -24.849
flat angles C4'-P-C4' energy: -31.979
flat angles P-C4'-P energy: -22.951
tors. eta vs tors. theta energy: -44.454
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: 10
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -475.772054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.772054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.308868 (E_RNA)
where:
Base-Base interactions energy: -342.420
where: short stacking energy: -126.658
Base-Backbone interact. energy: -0.287
local terms energy: -133.601990
where:
bonds (distance) C4'-P energy: -18.518
bonds (distance) P-C4' energy: -25.880
flat angles C4'-P-C4' energy: -28.854
flat angles P-C4'-P energy: -19.770
tors. eta vs tors. theta energy: -40.580
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: 9, replica: 7
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -476.536365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.536365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.934631 (E_RNA)
where:
Base-Base interactions energy: -350.052
where: short stacking energy: -137.487
Base-Backbone interact. energy: -0.099
local terms energy: -126.784246
where:
bonds (distance) C4'-P energy: -18.130
bonds (distance) P-C4' energy: -22.719
flat angles C4'-P-C4' energy: -24.834
flat angles P-C4'-P energy: -15.785
tors. eta vs tors. theta energy: -45.316
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: 10, replica: 8
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -416.900741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.900741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.660118 (E_RNA)
where:
Base-Base interactions energy: -309.742
where: short stacking energy: -113.370
Base-Backbone interact. energy: -0.135
local terms energy: -109.782611
where:
bonds (distance) C4'-P energy: -20.194
bonds (distance) P-C4' energy: -21.569
flat angles C4'-P-C4' energy: -24.256
flat angles P-C4'-P energy: -13.656
tors. eta vs tors. theta energy: -30.108
Dist. restrs. and SS energy: 2.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -544.451039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.451039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.535239 (E_RNA)
where:
Base-Base interactions energy: -388.657
where: short stacking energy: -152.254
Base-Backbone interact. energy: -0.004
local terms energy: -155.874321
where:
bonds (distance) C4'-P energy: -23.866
bonds (distance) P-C4' energy: -27.856
flat angles C4'-P-C4' energy: -29.447
flat angles P-C4'-P energy: -24.301
tors. eta vs tors. theta energy: -50.405
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: 1
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -534.142202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.142202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.634540 (E_RNA)
where:
Base-Base interactions energy: -380.305
where: short stacking energy: -152.047
Base-Backbone interact. energy: -0.004
local terms energy: -154.325002
where:
bonds (distance) C4'-P energy: -22.123
bonds (distance) P-C4' energy: -23.997
flat angles C4'-P-C4' energy: -31.445
flat angles P-C4'-P energy: -25.087
tors. eta vs tors. theta energy: -51.673
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: 3, replica: 5
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -522.891591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.891591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.194069 (E_RNA)
where:
Base-Base interactions energy: -373.388
where: short stacking energy: -145.529
Base-Backbone interact. energy: -0.734
local terms energy: -149.072625
where:
bonds (distance) C4'-P energy: -26.015
bonds (distance) P-C4' energy: -24.280
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -27.269
tors. eta vs tors. theta energy: -44.813
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: 4
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -514.834729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.834729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.048331 (E_RNA)
where:
Base-Base interactions energy: -371.297
where: short stacking energy: -138.023
Base-Backbone interact. energy: -0.364
local terms energy: -144.395084
where:
bonds (distance) C4'-P energy: -15.404
bonds (distance) P-C4' energy: -29.969
flat angles C4'-P-C4' energy: -32.387
flat angles P-C4'-P energy: -19.448
tors. eta vs tors. theta energy: -47.187
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -498.652627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.652627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.228707 (E_RNA)
where:
Base-Base interactions energy: -356.660
where: short stacking energy: -132.511
Base-Backbone interact. energy: -0.214
local terms energy: -142.354243
where:
bonds (distance) C4'-P energy: -22.355
bonds (distance) P-C4' energy: -27.806
flat angles C4'-P-C4' energy: -30.603
flat angles P-C4'-P energy: -19.195
tors. eta vs tors. theta energy: -42.395
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: 6
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -514.383762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.383762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.887505 (E_RNA)
where:
Base-Base interactions energy: -370.244
where: short stacking energy: -140.530
Base-Backbone interact. energy: -0.634
local terms energy: -144.272580
where:
bonds (distance) C4'-P energy: -21.139
bonds (distance) P-C4' energy: -27.115
flat angles C4'-P-C4' energy: -30.108
flat angles P-C4'-P energy: -21.121
tors. eta vs tors. theta energy: -44.789
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -501.760496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.760496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.276895 (E_RNA)
where:
Base-Base interactions energy: -348.423
where: short stacking energy: -135.105
Base-Backbone interact. energy: -0.136
local terms energy: -153.718236
where:
bonds (distance) C4'-P energy: -22.963
bonds (distance) P-C4' energy: -30.360
flat angles C4'-P-C4' energy: -31.817
flat angles P-C4'-P energy: -23.051
tors. eta vs tors. theta energy: -45.527
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: 8, replica: 7
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -493.973863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.973863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.183391 (E_RNA)
where:
Base-Base interactions energy: -360.260
where: short stacking energy: -132.294
Base-Backbone interact. energy: -0.006
local terms energy: -133.917676
where:
bonds (distance) C4'-P energy: -21.636
bonds (distance) P-C4' energy: -25.746
flat angles C4'-P-C4' energy: -22.214
flat angles P-C4'-P energy: -17.598
tors. eta vs tors. theta energy: -46.723
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -473.261170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.261170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.833509 (E_RNA)
where:
Base-Base interactions energy: -352.523
where: short stacking energy: -135.128
Base-Backbone interact. energy: -0.121
local terms energy: -121.189803
where:
bonds (distance) C4'-P energy: -17.957
bonds (distance) P-C4' energy: -23.135
flat angles C4'-P-C4' energy: -23.500
flat angles P-C4'-P energy: -17.322
tors. eta vs tors. theta energy: -39.276
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -409.096759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.096759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.169134 (E_RNA)
where:
Base-Base interactions energy: -305.793
where: short stacking energy: -95.452
Base-Backbone interact. energy: -0.030
local terms energy: -105.418268
where:
bonds (distance) C4'-P energy: -20.054
bonds (distance) P-C4' energy: -22.416
flat angles C4'-P-C4' energy: -17.224
flat angles P-C4'-P energy: -16.956
tors. eta vs tors. theta energy: -28.767
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -549.351966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.351966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.719399 (E_RNA)
where:
Base-Base interactions energy: -381.754
where: short stacking energy: -153.151
Base-Backbone interact. energy: -0.000
local terms energy: -168.851574
where:
bonds (distance) C4'-P energy: -31.381
bonds (distance) P-C4' energy: -25.165
flat angles C4'-P-C4' energy: -34.749
flat angles P-C4'-P energy: -27.551
tors. eta vs tors. theta energy: -50.007
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -532.156583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.156583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.974992 (E_RNA)
where:
Base-Base interactions energy: -384.736
where: short stacking energy: -154.603
Base-Backbone interact. energy: -0.005
local terms energy: -148.234434
where:
bonds (distance) C4'-P energy: -28.159
bonds (distance) P-C4' energy: -20.686
flat angles C4'-P-C4' energy: -27.266
flat angles P-C4'-P energy: -23.681
tors. eta vs tors. theta energy: -48.442
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -517.866615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.866615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.027834 (E_RNA)
where:
Base-Base interactions energy: -367.281
where: short stacking energy: -142.190
Base-Backbone interact. energy: -0.006
local terms energy: -150.741415
where:
bonds (distance) C4'-P energy: -29.153
bonds (distance) P-C4' energy: -23.401
flat angles C4'-P-C4' energy: -33.541
flat angles P-C4'-P energy: -21.350
tors. eta vs tors. theta energy: -43.297
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: 4
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -517.040021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.040021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.451168 (E_RNA)
where:
Base-Base interactions energy: -366.824
where: short stacking energy: -140.452
Base-Backbone interact. energy: 0.123
local terms energy: -150.757559
where:
bonds (distance) C4'-P energy: -28.916
bonds (distance) P-C4' energy: -24.580
flat angles C4'-P-C4' energy: -29.147
flat angles P-C4'-P energy: -22.590
tors. eta vs tors. theta energy: -45.525
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -516.234222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.234222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.498710 (E_RNA)
where:
Base-Base interactions energy: -362.642
where: short stacking energy: -139.482
Base-Backbone interact. energy: -0.150
local terms energy: -154.138639
where:
bonds (distance) C4'-P energy: -32.748
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -28.649
flat angles P-C4'-P energy: -17.660
tors. eta vs tors. theta energy: -46.856
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -498.038066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.038066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.800896 (E_RNA)
where:
Base-Base interactions energy: -361.891
where: short stacking energy: -136.528
Base-Backbone interact. energy: -0.006
local terms energy: -136.903710
where:
bonds (distance) C4'-P energy: -21.296
bonds (distance) P-C4' energy: -26.289
flat angles C4'-P-C4' energy: -28.974
flat angles P-C4'-P energy: -18.003
tors. eta vs tors. theta energy: -42.342
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -497.399598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.399598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.512014 (E_RNA)
where:
Base-Base interactions energy: -350.610
where: short stacking energy: -133.100
Base-Backbone interact. energy: -0.056
local terms energy: -146.845528
where:
bonds (distance) C4'-P energy: -24.745
bonds (distance) P-C4' energy: -31.620
flat angles C4'-P-C4' energy: -26.158
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -44.078
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: 3
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -476.276188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.276188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.023848 (E_RNA)
where:
Base-Base interactions energy: -337.528
where: short stacking energy: -130.739
Base-Backbone interact. energy: -0.150
local terms energy: -139.345573
where:
bonds (distance) C4'-P energy: -23.135
bonds (distance) P-C4' energy: -26.405
flat angles C4'-P-C4' energy: -24.201
flat angles P-C4'-P energy: -22.201
tors. eta vs tors. theta energy: -43.405
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: 9, replica: 10
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -459.071893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.071893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.069651 (E_RNA)
where:
Base-Base interactions energy: -340.947
where: short stacking energy: -126.356
Base-Backbone interact. energy: -0.128
local terms energy: -118.993919
where:
bonds (distance) C4'-P energy: -18.989
bonds (distance) P-C4' energy: -26.010
flat angles C4'-P-C4' energy: -20.607
flat angles P-C4'-P energy: -19.409
tors. eta vs tors. theta energy: -33.978
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -423.250444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.250444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.403420 (E_RNA)
where:
Base-Base interactions energy: -315.894
where: short stacking energy: -111.640
Base-Backbone interact. energy: -0.230
local terms energy: -108.278653
where:
bonds (distance) C4'-P energy: -16.655
bonds (distance) P-C4' energy: -12.667
flat angles C4'-P-C4' energy: -28.354
flat angles P-C4'-P energy: -17.645
tors. eta vs tors. theta energy: -32.958
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -545.265160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.265160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.411551 (E_RNA)
where:
Base-Base interactions energy: -388.628
where: short stacking energy: -150.620
Base-Backbone interact. energy: -0.004
local terms energy: -157.103421
where:
bonds (distance) C4'-P energy: -21.907
bonds (distance) P-C4' energy: -29.362
flat angles C4'-P-C4' energy: -32.679
flat angles P-C4'-P energy: -24.094
tors. eta vs tors. theta energy: -49.062
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -538.399183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.399183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.452007 (E_RNA)
where:
Base-Base interactions energy: -380.894
where: short stacking energy: -145.705
Base-Backbone interact. energy: -0.031
local terms energy: -157.527042
where:
bonds (distance) C4'-P energy: -32.205
bonds (distance) P-C4' energy: -26.269
flat angles C4'-P-C4' energy: -32.194
flat angles P-C4'-P energy: -19.683
tors. eta vs tors. theta energy: -47.176
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -522.259124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.259124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.419884 (E_RNA)
where:
Base-Base interactions energy: -370.075
where: short stacking energy: -144.398
Base-Backbone interact. energy: -0.496
local terms energy: -151.849410
where:
bonds (distance) C4'-P energy: -24.812
bonds (distance) P-C4' energy: -29.336
flat angles C4'-P-C4' energy: -28.163
flat angles P-C4'-P energy: -22.420
tors. eta vs tors. theta energy: -47.119
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: 257
Temperature: 1.050000
Total energy: -516.891243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.891243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.306932 (E_RNA)
where:
Base-Base interactions energy: -369.859
where: short stacking energy: -141.226
Base-Backbone interact. energy: -0.036
local terms energy: -147.411574
where:
bonds (distance) C4'-P energy: -28.885
bonds (distance) P-C4' energy: -29.658
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -18.089
tors. eta vs tors. theta energy: -42.857
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: 4
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -514.816802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.816802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.920258 (E_RNA)
where:
Base-Base interactions energy: -362.481
where: short stacking energy: -136.617
Base-Backbone interact. energy: -0.038
local terms energy: -152.632685
where:
bonds (distance) C4'-P energy: -28.939
bonds (distance) P-C4' energy: -29.376
flat angles C4'-P-C4' energy: -28.811
flat angles P-C4'-P energy: -21.246
tors. eta vs tors. theta energy: -44.260
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -510.015860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.015860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.712700 (E_RNA)
where:
Base-Base interactions energy: -370.157
where: short stacking energy: -144.178
Base-Backbone interact. energy: -0.010
local terms energy: -141.753706
where:
bonds (distance) C4'-P energy: -23.689
bonds (distance) P-C4' energy: -25.890
flat angles C4'-P-C4' energy: -26.509
flat angles P-C4'-P energy: -19.171
tors. eta vs tors. theta energy: -46.494
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -502.019938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.019938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.337979 (E_RNA)
where:
Base-Base interactions energy: -355.891
where: short stacking energy: -128.588
Base-Backbone interact. energy: 1.424
local terms energy: -148.871478
where:
bonds (distance) C4'-P energy: -26.105
bonds (distance) P-C4' energy: -22.977
flat angles C4'-P-C4' energy: -33.792
flat angles P-C4'-P energy: -18.304
tors. eta vs tors. theta energy: -47.695
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -490.096346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.096346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.403522 (E_RNA)
where:
Base-Base interactions energy: -356.129
where: short stacking energy: -131.988
Base-Backbone interact. energy: -0.749
local terms energy: -133.736142
where:
bonds (distance) C4'-P energy: -20.583
bonds (distance) P-C4' energy: -27.245
flat angles C4'-P-C4' energy: -26.888
flat angles P-C4'-P energy: -14.643
tors. eta vs tors. theta energy: -44.377
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -467.328390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.328390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.107378 (E_RNA)
where:
Base-Base interactions energy: -337.159
where: short stacking energy: -127.721
Base-Backbone interact. energy: -0.016
local terms energy: -130.932684
where:
bonds (distance) C4'-P energy: -17.163
bonds (distance) P-C4' energy: -22.760
flat angles C4'-P-C4' energy: -28.443
flat angles P-C4'-P energy: -20.026
tors. eta vs tors. theta energy: -42.540
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -434.892952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.892952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.395964 (E_RNA)
where:
Base-Base interactions energy: -322.046
where: short stacking energy: -117.619
Base-Backbone interact. energy: -0.131
local terms energy: -115.732792
where:
bonds (distance) C4'-P energy: -19.924
bonds (distance) P-C4' energy: -23.298
flat angles C4'-P-C4' energy: -24.615
flat angles P-C4'-P energy: -12.597
tors. eta vs tors. theta energy: -35.299
Dist. restrs. and SS energy: 1.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -553.249066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.249066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.559866 (E_RNA)
where:
Base-Base interactions energy: -393.298
where: short stacking energy: -157.393
Base-Backbone interact. energy: -0.236
local terms energy: -160.026153
where:
bonds (distance) C4'-P energy: -25.971
bonds (distance) P-C4' energy: -27.885
flat angles C4'-P-C4' energy: -29.684
flat angles P-C4'-P energy: -26.779
tors. eta vs tors. theta energy: -49.707
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: 1
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -545.042700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.042700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.242503 (E_RNA)
where:
Base-Base interactions energy: -381.182
where: short stacking energy: -150.596
Base-Backbone interact. energy: -0.000
local terms energy: -165.021533
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -28.911
flat angles C4'-P-C4' energy: -33.915
flat angles P-C4'-P energy: -24.347
tors. eta vs tors. theta energy: -50.090
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -515.886521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.886521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.064848 (E_RNA)
where:
Base-Base interactions energy: -368.590
where: short stacking energy: -138.884
Base-Backbone interact. energy: -0.007
local terms energy: -147.467329
where:
bonds (distance) C4'-P energy: -22.202
bonds (distance) P-C4' energy: -25.479
flat angles C4'-P-C4' energy: -30.550
flat angles P-C4'-P energy: -25.428
tors. eta vs tors. theta energy: -43.808
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: 6
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -530.099236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.099236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.435740 (E_RNA)
where:
Base-Base interactions energy: -371.514
where: short stacking energy: -146.707
Base-Backbone interact. energy: -0.022
local terms energy: -158.899619
where:
bonds (distance) C4'-P energy: -30.790
bonds (distance) P-C4' energy: -32.049
flat angles C4'-P-C4' energy: -30.024
flat angles P-C4'-P energy: -18.912
tors. eta vs tors. theta energy: -47.126
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: 9
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -500.632951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.632951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.068060 (E_RNA)
where:
Base-Base interactions energy: -355.711
where: short stacking energy: -137.779
Base-Backbone interact. energy: -0.003
local terms energy: -145.959526
where:
bonds (distance) C4'-P energy: -21.178
bonds (distance) P-C4' energy: -31.622
flat angles C4'-P-C4' energy: -27.465
flat angles P-C4'-P energy: -23.423
tors. eta vs tors. theta energy: -42.272
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -498.064274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.064274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.454879 (E_RNA)
where:
Base-Base interactions energy: -359.271
where: short stacking energy: -142.063
Base-Backbone interact. energy: -0.674
local terms energy: -138.509403
where:
bonds (distance) C4'-P energy: -25.261
bonds (distance) P-C4' energy: -19.958
flat angles C4'-P-C4' energy: -29.060
flat angles P-C4'-P energy: -17.791
tors. eta vs tors. theta energy: -46.440
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: 7, replica: 7
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -503.250129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.250129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.046770 (E_RNA)
where:
Base-Base interactions energy: -361.413
where: short stacking energy: -138.363
Base-Backbone interact. energy: -0.040
local terms energy: -142.793908
where:
bonds (distance) C4'-P energy: -21.634
bonds (distance) P-C4' energy: -23.020
flat angles C4'-P-C4' energy: -28.903
flat angles P-C4'-P energy: -23.973
tors. eta vs tors. theta energy: -45.263
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -475.733965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.733965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.111478 (E_RNA)
where:
Base-Base interactions energy: -340.404
where: short stacking energy: -129.756
Base-Backbone interact. energy: 0.802
local terms energy: -136.508992
where:
bonds (distance) C4'-P energy: -25.975
bonds (distance) P-C4' energy: -21.868
flat angles C4'-P-C4' energy: -27.529
flat angles P-C4'-P energy: -17.045
tors. eta vs tors. theta energy: -44.092
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: 10
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -475.439649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.439649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.877945 (E_RNA)
where:
Base-Base interactions energy: -350.690
where: short stacking energy: -129.185
Base-Backbone interact. energy: -0.194
local terms energy: -124.994478
where:
bonds (distance) C4'-P energy: -23.197
bonds (distance) P-C4' energy: -22.058
flat angles C4'-P-C4' energy: -26.268
flat angles P-C4'-P energy: -9.680
tors. eta vs tors. theta energy: -43.791
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: 258
Temperature: 1.350000
Total energy: -427.505663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.505663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.956467 (E_RNA)
where:
Base-Base interactions energy: -309.700
where: short stacking energy: -107.560
Base-Backbone interact. energy: -0.861
local terms energy: -119.396008
where:
bonds (distance) C4'-P energy: -22.644
bonds (distance) P-C4' energy: -15.310
flat angles C4'-P-C4' energy: -30.042
flat angles P-C4'-P energy: -17.539
tors. eta vs tors. theta energy: -33.862
Dist. restrs. and SS energy: 2.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -545.929265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.929265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.491924 (E_RNA)
where:
Base-Base interactions energy: -377.530
where: short stacking energy: -145.860
Base-Backbone interact. energy: -0.017
local terms energy: -168.944656
where:
bonds (distance) C4'-P energy: -30.453
bonds (distance) P-C4' energy: -30.536
flat angles C4'-P-C4' energy: -33.188
flat angles P-C4'-P energy: -26.110
tors. eta vs tors. theta energy: -48.659
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: 2, replica: 1
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -541.799499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.799499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.905544 (E_RNA)
where:
Base-Base interactions energy: -383.790
where: short stacking energy: -153.558
Base-Backbone interact. energy: -0.002
local terms energy: -159.318629
where:
bonds (distance) C4'-P energy: -24.751
bonds (distance) P-C4' energy: -25.070
flat angles C4'-P-C4' energy: -33.795
flat angles P-C4'-P energy: -26.285
tors. eta vs tors. theta energy: -49.417
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -522.842836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.842836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.222228 (E_RNA)
where:
Base-Base interactions energy: -365.238
where: short stacking energy: -141.206
Base-Backbone interact. energy: -0.077
local terms energy: -158.554667
where:
bonds (distance) C4'-P energy: -27.463
bonds (distance) P-C4' energy: -29.580
flat angles C4'-P-C4' energy: -30.195
flat angles P-C4'-P energy: -23.013
tors. eta vs tors. theta energy: -48.303
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -529.296746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.296746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.461532 (E_RNA)
where:
Base-Base interactions energy: -371.344
where: short stacking energy: -143.981
Base-Backbone interact. energy: -0.005
local terms energy: -158.189485
where:
bonds (distance) C4'-P energy: -28.122
bonds (distance) P-C4' energy: -24.201
flat angles C4'-P-C4' energy: -33.697
flat angles P-C4'-P energy: -24.224
tors. eta vs tors. theta energy: -47.945
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -510.129464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.129464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.769222 (E_RNA)
where:
Base-Base interactions energy: -362.912
where: short stacking energy: -141.372
Base-Backbone interact. energy: 2.188
local terms energy: -150.044394
where:
bonds (distance) C4'-P energy: -23.586
bonds (distance) P-C4' energy: -28.925
flat angles C4'-P-C4' energy: -23.905
flat angles P-C4'-P energy: -24.341
tors. eta vs tors. theta energy: -49.288
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -495.087325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.087325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.008685 (E_RNA)
where:
Base-Base interactions energy: -351.357
where: short stacking energy: -134.951
Base-Backbone interact. energy: -0.025
local terms energy: -144.627536
where:
bonds (distance) C4'-P energy: -28.721
bonds (distance) P-C4' energy: -22.441
flat angles C4'-P-C4' energy: -33.296
flat angles P-C4'-P energy: -18.317
tors. eta vs tors. theta energy: -41.852
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -489.645104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.645104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.551244 (E_RNA)
where:
Base-Base interactions energy: -355.293
where: short stacking energy: -133.118
Base-Backbone interact. energy: -0.021
local terms energy: -135.237170
where:
bonds (distance) C4'-P energy: -23.756
bonds (distance) P-C4' energy: -20.167
flat angles C4'-P-C4' energy: -30.256
flat angles P-C4'-P energy: -19.829
tors. eta vs tors. theta energy: -41.230
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -482.272375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.272375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.873569 (E_RNA)
where:
Base-Base interactions energy: -342.145
where: short stacking energy: -132.777
Base-Backbone interact. energy: -0.115
local terms energy: -140.613426
where:
bonds (distance) C4'-P energy: -23.923
bonds (distance) P-C4' energy: -22.312
flat angles C4'-P-C4' energy: -29.859
flat angles P-C4'-P energy: -20.973
tors. eta vs tors. theta energy: -43.546
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: 10
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -485.415617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.415617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.567566 (E_RNA)
where:
Base-Base interactions energy: -355.913
where: short stacking energy: -138.123
Base-Backbone interact. energy: -0.135
local terms energy: -131.752296
where:
bonds (distance) C4'-P energy: -23.311
bonds (distance) P-C4' energy: -19.742
flat angles C4'-P-C4' energy: -28.444
flat angles P-C4'-P energy: -20.895
tors. eta vs tors. theta energy: -39.361
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -434.182806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.182806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.859591 (E_RNA)
where:
Base-Base interactions energy: -301.185
where: short stacking energy: -109.450
Base-Backbone interact. energy: -0.121
local terms energy: -136.553523
where:
bonds (distance) C4'-P energy: -27.987
bonds (distance) P-C4' energy: -31.330
flat angles C4'-P-C4' energy: -24.612
flat angles P-C4'-P energy: -17.290
tors. eta vs tors. theta energy: -35.334
Dist. restrs. and SS energy: 3.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -541.843888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.843888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.058078 (E_RNA)
where:
Base-Base interactions energy: -382.686
where: short stacking energy: -146.751
Base-Backbone interact. energy: -0.155
local terms energy: -159.216797
where:
bonds (distance) C4'-P energy: -25.776
bonds (distance) P-C4' energy: -34.469
flat angles C4'-P-C4' energy: -32.208
flat angles P-C4'-P energy: -23.500
tors. eta vs tors. theta energy: -43.265
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: 2, replica: 1
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -545.446034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.446034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.669303 (E_RNA)
where:
Base-Base interactions energy: -382.123
where: short stacking energy: -155.091
Base-Backbone interact. energy: -0.029
local terms energy: -163.540605
where:
bonds (distance) C4'-P energy: -28.803
bonds (distance) P-C4' energy: -30.383
flat angles C4'-P-C4' energy: -32.072
flat angles P-C4'-P energy: -25.362
tors. eta vs tors. theta energy: -46.922
Dist. restrs. and SS energy: 0.223 (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: 6
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -532.904489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.904489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.268413 (E_RNA)
where:
Base-Base interactions energy: -378.267
where: short stacking energy: -149.378
Base-Backbone interact. energy: -0.002
local terms energy: -154.998837
where:
bonds (distance) C4'-P energy: -31.960
bonds (distance) P-C4' energy: -25.134
flat angles C4'-P-C4' energy: -28.822
flat angles P-C4'-P energy: -22.398
tors. eta vs tors. theta energy: -46.684
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -532.347823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.347823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.864757 (E_RNA)
where:
Base-Base interactions energy: -373.712
where: short stacking energy: -150.910
Base-Backbone interact. energy: -0.002
local terms energy: -159.151240
where:
bonds (distance) C4'-P energy: -25.647
bonds (distance) P-C4' energy: -28.082
flat angles C4'-P-C4' energy: -32.347
flat angles P-C4'-P energy: -25.366
tors. eta vs tors. theta energy: -47.709
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -513.513185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.513185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.884779 (E_RNA)
where:
Base-Base interactions energy: -364.675
where: short stacking energy: -145.885
Base-Backbone interact. energy: -0.192
local terms energy: -149.330447
where:
bonds (distance) C4'-P energy: -23.101
bonds (distance) P-C4' energy: -24.591
flat angles C4'-P-C4' energy: -32.892
flat angles P-C4'-P energy: -19.635
tors. eta vs tors. theta energy: -49.111
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -501.478488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.478488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.087842 (E_RNA)
where:
Base-Base interactions energy: -358.549
where: short stacking energy: -137.802
Base-Backbone interact. energy: -0.308
local terms energy: -143.230943
where:
bonds (distance) C4'-P energy: -21.659
bonds (distance) P-C4' energy: -25.438
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -19.453
tors. eta vs tors. theta energy: -45.062
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: 3
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -504.887105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.887105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.340670 (E_RNA)
where:
Base-Base interactions energy: -362.284
where: short stacking energy: -129.616
Base-Backbone interact. energy: -0.900
local terms energy: -142.157012
where:
bonds (distance) C4'-P energy: -25.385
bonds (distance) P-C4' energy: -21.545
flat angles C4'-P-C4' energy: -26.428
flat angles P-C4'-P energy: -21.269
tors. eta vs tors. theta energy: -47.531
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: 4
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -491.532024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.532024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.093617 (E_RNA)
where:
Base-Base interactions energy: -358.468
where: short stacking energy: -138.797
Base-Backbone interact. energy: -0.709
local terms energy: -132.916400
where:
bonds (distance) C4'-P energy: -21.757
bonds (distance) P-C4' energy: -18.547
flat angles C4'-P-C4' energy: -25.501
flat angles P-C4'-P energy: -22.658
tors. eta vs tors. theta energy: -44.453
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: 10
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -474.207001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.207001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.576032 (E_RNA)
where:
Base-Base interactions energy: -348.892
where: short stacking energy: -133.714
Base-Backbone interact. energy: -0.046
local terms energy: -125.638447
where:
bonds (distance) C4'-P energy: -13.608
bonds (distance) P-C4' energy: -19.889
flat angles C4'-P-C4' energy: -26.568
flat angles P-C4'-P energy: -19.957
tors. eta vs tors. theta energy: -45.616
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: 10, replica: 8
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -430.333429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.333429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.865377 (E_RNA)
where:
Base-Base interactions energy: -320.823
where: short stacking energy: -109.741
Base-Backbone interact. energy: -0.404
local terms energy: -110.736877
where:
bonds (distance) C4'-P energy: -18.390
bonds (distance) P-C4' energy: -17.608
flat angles C4'-P-C4' energy: -26.911
flat angles P-C4'-P energy: -15.848
tors. eta vs tors. theta energy: -31.979
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -554.867727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.867727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.241380 (E_RNA)
where:
Base-Base interactions energy: -394.276
where: short stacking energy: -155.665
Base-Backbone interact. energy: -0.002
local terms energy: -160.963273
where:
bonds (distance) C4'-P energy: -28.463
bonds (distance) P-C4' energy: -25.711
flat angles C4'-P-C4' energy: -32.889
flat angles P-C4'-P energy: -27.062
tors. eta vs tors. theta energy: -46.839
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -537.796005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.796005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.246262 (E_RNA)
where:
Base-Base interactions energy: -375.967
where: short stacking energy: -149.257
Base-Backbone interact. energy: -0.127
local terms energy: -162.152573
where:
bonds (distance) C4'-P energy: -27.374
bonds (distance) P-C4' energy: -28.731
flat angles C4'-P-C4' energy: -32.017
flat angles P-C4'-P energy: -26.903
tors. eta vs tors. theta energy: -47.128
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: 261
Temperature: 1.000000
Total energy: -539.578308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.578308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.976623 (E_RNA)
where:
Base-Base interactions energy: -382.497
where: short stacking energy: -152.218
Base-Backbone interact. energy: -0.001
local terms energy: -157.650247
where:
bonds (distance) C4'-P energy: -21.379
bonds (distance) P-C4' energy: -34.589
flat angles C4'-P-C4' energy: -30.627
flat angles P-C4'-P energy: -18.637
tors. eta vs tors. theta energy: -52.418
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -542.144732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.144732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.763910 (E_RNA)
where:
Base-Base interactions energy: -380.253
where: short stacking energy: -149.941
Base-Backbone interact. energy: -0.238
local terms energy: -162.272242
where:
bonds (distance) C4'-P energy: -32.114
bonds (distance) P-C4' energy: -27.686
flat angles C4'-P-C4' energy: -28.446
flat angles P-C4'-P energy: -21.719
tors. eta vs tors. theta energy: -52.307
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -522.384648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.384648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.672417 (E_RNA)
where:
Base-Base interactions energy: -372.326
where: short stacking energy: -148.806
Base-Backbone interact. energy: -0.011
local terms energy: -150.335381
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -30.676
flat angles C4'-P-C4' energy: -25.622
flat angles P-C4'-P energy: -23.699
tors. eta vs tors. theta energy: -46.173
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -513.084175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.084175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.405152 (E_RNA)
where:
Base-Base interactions energy: -358.458
where: short stacking energy: -132.719
Base-Backbone interact. energy: -0.023
local terms energy: -154.923978
where:
bonds (distance) C4'-P energy: -24.313
bonds (distance) P-C4' energy: -33.944
flat angles C4'-P-C4' energy: -28.685
flat angles P-C4'-P energy: -24.702
tors. eta vs tors. theta energy: -43.281
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -498.434080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.434080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.850128 (E_RNA)
where:
Base-Base interactions energy: -362.368
where: short stacking energy: -138.199
Base-Backbone interact. energy: -0.012
local terms energy: -138.119907
where:
bonds (distance) C4'-P energy: -19.435
bonds (distance) P-C4' energy: -22.079
flat angles C4'-P-C4' energy: -30.066
flat angles P-C4'-P energy: -21.400
tors. eta vs tors. theta energy: -45.140
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -463.712187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.712187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.379821 (E_RNA)
where:
Base-Base interactions energy: -340.226
where: short stacking energy: -125.691
Base-Backbone interact. energy: -0.003
local terms energy: -124.150506
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -21.522
flat angles P-C4'-P energy: -8.862
tors. eta vs tors. theta energy: -42.630
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: 9, replica: 4
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -482.860585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.860585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.322855 (E_RNA)
where:
Base-Base interactions energy: -343.857
where: short stacking energy: -122.079
Base-Backbone interact. energy: 1.294
local terms energy: -140.759649
where:
bonds (distance) C4'-P energy: -15.586
bonds (distance) P-C4' energy: -26.361
flat angles C4'-P-C4' energy: -32.315
flat angles P-C4'-P energy: -21.646
tors. eta vs tors. theta energy: -44.851
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -473.741926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.741926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.192273 (E_RNA)
where:
Base-Base interactions energy: -350.541
where: short stacking energy: -133.394
Base-Backbone interact. energy: -0.002
local terms energy: -124.749760
where:
bonds (distance) C4'-P energy: -20.646
bonds (distance) P-C4' energy: -23.187
flat angles C4'-P-C4' energy: -24.407
flat angles P-C4'-P energy: -14.495
tors. eta vs tors. theta energy: -42.016
Dist. restrs. and SS energy: 1.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -546.199216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.199216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.517547 (E_RNA)
where:
Base-Base interactions energy: -379.992
where: short stacking energy: -150.156
Base-Backbone interact. energy: 1.153
local terms energy: -168.055470
where:
bonds (distance) C4'-P energy: -32.453
bonds (distance) P-C4' energy: -30.049
flat angles C4'-P-C4' energy: -32.382
flat angles P-C4'-P energy: -25.819
tors. eta vs tors. theta energy: -47.353
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -544.100874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.100874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.368858 (E_RNA)
where:
Base-Base interactions energy: -390.027
where: short stacking energy: -147.909
Base-Backbone interact. energy: -0.722
local terms energy: -153.619443
where:
bonds (distance) C4'-P energy: -26.804
bonds (distance) P-C4' energy: -21.429
flat angles C4'-P-C4' energy: -31.750
flat angles P-C4'-P energy: -26.982
tors. eta vs tors. theta energy: -46.654
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -543.706879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.706879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.951391 (E_RNA)
where:
Base-Base interactions energy: -375.088
where: short stacking energy: -148.532
Base-Backbone interact. energy: -0.011
local terms energy: -168.852583
where:
bonds (distance) C4'-P energy: -31.324
bonds (distance) P-C4' energy: -30.061
flat angles C4'-P-C4' energy: -34.017
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -51.465
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: 1
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -527.860008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.860008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.957311 (E_RNA)
where:
Base-Base interactions energy: -370.555
where: short stacking energy: -140.664
Base-Backbone interact. energy: -0.246
local terms energy: -157.156263
where:
bonds (distance) C4'-P energy: -27.312
bonds (distance) P-C4' energy: -26.238
flat angles C4'-P-C4' energy: -33.027
flat angles P-C4'-P energy: -24.288
tors. eta vs tors. theta energy: -46.291
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -516.537860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.537860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.681492 (E_RNA)
where:
Base-Base interactions energy: -369.294
where: short stacking energy: -143.421
Base-Backbone interact. energy: -0.014
local terms energy: -147.639473
where:
bonds (distance) C4'-P energy: -24.737
bonds (distance) P-C4' energy: -26.291
flat angles C4'-P-C4' energy: -25.946
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -47.414
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -501.119254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.119254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.639860 (E_RNA)
where:
Base-Base interactions energy: -353.870
where: short stacking energy: -133.855
Base-Backbone interact. energy: -0.046
local terms energy: -147.723626
where:
bonds (distance) C4'-P energy: -22.059
bonds (distance) P-C4' energy: -29.451
flat angles C4'-P-C4' energy: -29.749
flat angles P-C4'-P energy: -25.100
tors. eta vs tors. theta energy: -41.365
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: 7, replica: 10
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -494.272169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.272169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.721055 (E_RNA)
where:
Base-Base interactions energy: -355.274
where: short stacking energy: -139.384
Base-Backbone interact. energy: -0.019
local terms energy: -140.348267
where:
bonds (distance) C4'-P energy: -19.359
bonds (distance) P-C4' energy: -25.585
flat angles C4'-P-C4' energy: -28.366
flat angles P-C4'-P energy: -20.294
tors. eta vs tors. theta energy: -46.744
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -484.130942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.130942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.792573 (E_RNA)
where:
Base-Base interactions energy: -360.123
where: short stacking energy: -139.124
Base-Backbone interact. energy: -0.038
local terms energy: -124.631689
where:
bonds (distance) C4'-P energy: -13.434
bonds (distance) P-C4' energy: -25.144
flat angles C4'-P-C4' energy: -23.681
flat angles P-C4'-P energy: -17.415
tors. eta vs tors. theta energy: -44.958
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: 9, replica: 8
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -491.872341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.872341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.407090 (E_RNA)
where:
Base-Base interactions energy: -353.848
where: short stacking energy: -135.368
Base-Backbone interact. energy: -0.609
local terms energy: -139.798453
where:
bonds (distance) C4'-P energy: -22.886
bonds (distance) P-C4' energy: -26.908
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -16.536
tors. eta vs tors. theta energy: -44.501
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -476.576778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.576778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.929397 (E_RNA)
where:
Base-Base interactions energy: -343.343
where: short stacking energy: -127.741
Base-Backbone interact. energy: -0.412
local terms energy: -134.416563
where:
bonds (distance) C4'-P energy: -25.481
bonds (distance) P-C4' energy: -18.073
flat angles C4'-P-C4' energy: -22.371
flat angles P-C4'-P energy: -22.415
tors. eta vs tors. theta energy: -46.076
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -538.574461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.574461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.839538 (E_RNA)
where:
Base-Base interactions energy: -382.543
where: short stacking energy: -148.844
Base-Backbone interact. energy: -0.004
local terms energy: -156.336291
where:
bonds (distance) C4'-P energy: -24.065
bonds (distance) P-C4' energy: -31.269
flat angles C4'-P-C4' energy: -30.862
flat angles P-C4'-P energy: -22.280
tors. eta vs tors. theta energy: -47.860
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -546.187930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.187930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.408808 (E_RNA)
where:
Base-Base interactions energy: -389.905
where: short stacking energy: -154.933
Base-Backbone interact. energy: -0.001
local terms energy: -156.502879
where:
bonds (distance) C4'-P energy: -22.338
bonds (distance) P-C4' energy: -27.894
flat angles C4'-P-C4' energy: -33.923
flat angles P-C4'-P energy: -24.074
tors. eta vs tors. theta energy: -48.273
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -540.558330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.558330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.083904 (E_RNA)
where:
Base-Base interactions energy: -384.385
where: short stacking energy: -145.756
Base-Backbone interact. energy: -0.004
local terms energy: -156.694294
where:
bonds (distance) C4'-P energy: -30.765
bonds (distance) P-C4' energy: -21.625
flat angles C4'-P-C4' energy: -29.222
flat angles P-C4'-P energy: -26.421
tors. eta vs tors. theta energy: -48.662
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: 7
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -527.093252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.093252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.575794 (E_RNA)
where:
Base-Base interactions energy: -367.435
where: short stacking energy: -149.433
Base-Backbone interact. energy: -0.000
local terms energy: -160.233911
where:
bonds (distance) C4'-P energy: -30.376
bonds (distance) P-C4' energy: -31.941
flat angles C4'-P-C4' energy: -27.851
flat angles P-C4'-P energy: -23.001
tors. eta vs tors. theta energy: -47.065
Dist. restrs. and SS energy: 0.483 (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: 1
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -519.639192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.639192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.969769 (E_RNA)
where:
Base-Base interactions energy: -365.651
where: short stacking energy: -141.555
Base-Backbone interact. energy: -0.862
local terms energy: -153.456865
where:
bonds (distance) C4'-P energy: -24.906
bonds (distance) P-C4' energy: -27.397
flat angles C4'-P-C4' energy: -29.392
flat angles P-C4'-P energy: -24.141
tors. eta vs tors. theta energy: -47.620
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -502.314363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.314363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.445535 (E_RNA)
where:
Base-Base interactions energy: -354.518
where: short stacking energy: -137.574
Base-Backbone interact. energy: -0.003
local terms energy: -147.924391
where:
bonds (distance) C4'-P energy: -29.472
bonds (distance) P-C4' energy: -20.814
flat angles C4'-P-C4' energy: -31.033
flat angles P-C4'-P energy: -20.680
tors. eta vs tors. theta energy: -45.925
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: 3
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -486.655586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.655586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.824001 (E_RNA)
where:
Base-Base interactions energy: -351.378
where: short stacking energy: -131.034
Base-Backbone interact. energy: -0.039
local terms energy: -135.407560
where:
bonds (distance) C4'-P energy: -22.161
bonds (distance) P-C4' energy: -24.894
flat angles C4'-P-C4' energy: -27.898
flat angles P-C4'-P energy: -14.616
tors. eta vs tors. theta energy: -45.839
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -488.632963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.632963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.702211 (E_RNA)
where:
Base-Base interactions energy: -344.584
where: short stacking energy: -131.400
Base-Backbone interact. energy: -0.095
local terms energy: -144.022699
where:
bonds (distance) C4'-P energy: -27.295
bonds (distance) P-C4' energy: -24.365
flat angles C4'-P-C4' energy: -30.683
flat angles P-C4'-P energy: -15.724
tors. eta vs tors. theta energy: -45.956
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: 9, replica: 9
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -472.722738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.722738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.145949 (E_RNA)
where:
Base-Base interactions energy: -343.158
where: short stacking energy: -134.458
Base-Backbone interact. energy: -0.029
local terms energy: -129.958896
where:
bonds (distance) C4'-P energy: -21.513
bonds (distance) P-C4' energy: -18.972
flat angles C4'-P-C4' energy: -27.384
flat angles P-C4'-P energy: -19.169
tors. eta vs tors. theta energy: -42.921
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -482.240491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.240491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.501678 (E_RNA)
where:
Base-Base interactions energy: -350.424
where: short stacking energy: -135.008
Base-Backbone interact. energy: -0.042
local terms energy: -132.040321
where:
bonds (distance) C4'-P energy: -17.801
bonds (distance) P-C4' energy: -24.749
flat angles C4'-P-C4' energy: -26.637
flat angles P-C4'-P energy: -18.732
tors. eta vs tors. theta energy: -44.122
Dist. restrs. and SS energy: 0.261 (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: 2
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -554.258928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.258928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.464205 (E_RNA)
where:
Base-Base interactions energy: -394.476
where: short stacking energy: -162.305
Base-Backbone interact. energy: -0.001
local terms energy: -159.987284
where:
bonds (distance) C4'-P energy: -22.619
bonds (distance) P-C4' energy: -25.459
flat angles C4'-P-C4' energy: -33.210
flat angles P-C4'-P energy: -26.078
tors. eta vs tors. theta energy: -52.620
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: 264
Temperature: 0.950000
Total energy: -531.886276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.886276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.175466 (E_RNA)
where:
Base-Base interactions energy: -382.914
where: short stacking energy: -148.603
Base-Backbone interact. energy: 0.611
local terms energy: -149.939067
where:
bonds (distance) C4'-P energy: -23.812
bonds (distance) P-C4' energy: -25.453
flat angles C4'-P-C4' energy: -26.966
flat angles P-C4'-P energy: -23.629
tors. eta vs tors. theta energy: -50.080
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -527.497831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.497831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.095442 (E_RNA)
where:
Base-Base interactions energy: -383.288
where: short stacking energy: -150.269
Base-Backbone interact. energy: -0.003
local terms energy: -144.805163
where:
bonds (distance) C4'-P energy: -23.180
bonds (distance) P-C4' energy: -25.173
flat angles C4'-P-C4' energy: -26.660
flat angles P-C4'-P energy: -20.688
tors. eta vs tors. theta energy: -49.104
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: 4, replica: 7
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -526.419707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.419707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.730252 (E_RNA)
where:
Base-Base interactions energy: -372.750
where: short stacking energy: -144.211
Base-Backbone interact. energy: -0.009
local terms energy: -154.230831
where:
bonds (distance) C4'-P energy: -23.568
bonds (distance) P-C4' energy: -24.968
flat angles C4'-P-C4' energy: -32.937
flat angles P-C4'-P energy: -24.024
tors. eta vs tors. theta energy: -48.733
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -507.303956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.303956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.631554 (E_RNA)
where:
Base-Base interactions energy: -365.130
where: short stacking energy: -139.319
Base-Backbone interact. energy: -0.013
local terms energy: -142.965705
where:
bonds (distance) C4'-P energy: -25.813
bonds (distance) P-C4' energy: -25.067
flat angles C4'-P-C4' energy: -25.879
flat angles P-C4'-P energy: -20.334
tors. eta vs tors. theta energy: -45.874
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -513.224968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.224968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.814143 (E_RNA)
where:
Base-Base interactions energy: -364.233
where: short stacking energy: -142.743
Base-Backbone interact. energy: -0.612
local terms energy: -149.173954
where:
bonds (distance) C4'-P energy: -25.058
bonds (distance) P-C4' energy: -30.673
flat angles C4'-P-C4' energy: -29.809
flat angles P-C4'-P energy: -19.241
tors. eta vs tors. theta energy: -44.393
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -492.529458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.529458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.672768 (E_RNA)
where:
Base-Base interactions energy: -341.666
where: short stacking energy: -131.448
Base-Backbone interact. energy: -0.008
local terms energy: -151.222949
where:
bonds (distance) C4'-P energy: -23.104
bonds (distance) P-C4' energy: -28.185
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -23.225
tors. eta vs tors. theta energy: -47.388
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -481.772128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.772128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.209589 (E_RNA)
where:
Base-Base interactions energy: -338.467
where: short stacking energy: -127.431
Base-Backbone interact. energy: 0.556
local terms energy: -144.299180
where:
bonds (distance) C4'-P energy: -25.830
bonds (distance) P-C4' energy: -23.107
flat angles C4'-P-C4' energy: -26.695
flat angles P-C4'-P energy: -24.353
tors. eta vs tors. theta energy: -44.315
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -480.830471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.830471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.103659 (E_RNA)
where:
Base-Base interactions energy: -342.373
where: short stacking energy: -131.456
Base-Backbone interact. energy: -0.029
local terms energy: -138.702153
where:
bonds (distance) C4'-P energy: -28.326
bonds (distance) P-C4' energy: -16.253
flat angles C4'-P-C4' energy: -26.697
flat angles P-C4'-P energy: -24.015
tors. eta vs tors. theta energy: -43.412
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: 9
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -460.000624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.000624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.548826 (E_RNA)
where:
Base-Base interactions energy: -335.577
where: short stacking energy: -129.656
Base-Backbone interact. energy: -0.076
local terms energy: -125.466037
where:
bonds (distance) C4'-P energy: -17.833
bonds (distance) P-C4' energy: -22.183
flat angles C4'-P-C4' energy: -24.162
flat angles P-C4'-P energy: -18.310
tors. eta vs tors. theta energy: -42.978
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -548.640876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.640876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.992535 (E_RNA)
where:
Base-Base interactions energy: -385.024
where: short stacking energy: -151.859
Base-Backbone interact. energy: -0.001
local terms energy: -163.967531
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -32.013
flat angles C4'-P-C4' energy: -32.537
flat angles P-C4'-P energy: -23.666
tors. eta vs tors. theta energy: -49.513
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: 6
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -533.298711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.298711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.636456 (E_RNA)
where:
Base-Base interactions energy: -372.970
where: short stacking energy: -148.280
Base-Backbone interact. energy: -0.002
local terms energy: -160.839252
where:
bonds (distance) C4'-P energy: -27.695
bonds (distance) P-C4' energy: -29.113
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -24.255
tors. eta vs tors. theta energy: -50.064
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -531.085683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.085683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.143808 (E_RNA)
where:
Base-Base interactions energy: -378.371
where: short stacking energy: -149.055
Base-Backbone interact. energy: -0.001
local terms energy: -153.771274
where:
bonds (distance) C4'-P energy: -22.807
bonds (distance) P-C4' energy: -28.142
flat angles C4'-P-C4' energy: -31.339
flat angles P-C4'-P energy: -24.475
tors. eta vs tors. theta energy: -47.009
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -513.312600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.312600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.301812 (E_RNA)
where:
Base-Base interactions energy: -370.678
where: short stacking energy: -147.242
Base-Backbone interact. energy: -0.002
local terms energy: -143.621910
where:
bonds (distance) C4'-P energy: -19.661
bonds (distance) P-C4' energy: -22.975
flat angles C4'-P-C4' energy: -28.770
flat angles P-C4'-P energy: -24.374
tors. eta vs tors. theta energy: -47.843
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -515.358336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.358336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.701236 (E_RNA)
where:
Base-Base interactions energy: -369.751
where: short stacking energy: -141.639
Base-Backbone interact. energy: -0.007
local terms energy: -145.943130
where:
bonds (distance) C4'-P energy: -23.002
bonds (distance) P-C4' energy: -25.162
flat angles C4'-P-C4' energy: -25.581
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -50.399
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: 6, replica: 8
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -508.140383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.140383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.497385 (E_RNA)
where:
Base-Base interactions energy: -363.993
where: short stacking energy: -135.791
Base-Backbone interact. energy: -0.016
local terms energy: -144.597271
where:
bonds (distance) C4'-P energy: -29.167
bonds (distance) P-C4' energy: -24.844
flat angles C4'-P-C4' energy: -28.219
flat angles P-C4'-P energy: -18.688
tors. eta vs tors. theta energy: -43.680
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -517.450181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.450181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.730167 (E_RNA)
where:
Base-Base interactions energy: -375.200
where: short stacking energy: -142.461
Base-Backbone interact. energy: -0.289
local terms energy: -142.540446
where:
bonds (distance) C4'-P energy: -18.030
bonds (distance) P-C4' energy: -24.239
flat angles C4'-P-C4' energy: -27.954
flat angles P-C4'-P energy: -26.196
tors. eta vs tors. theta energy: -46.121
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -477.693250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.693250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.940045 (E_RNA)
where:
Base-Base interactions energy: -349.085
where: short stacking energy: -134.016
Base-Backbone interact. energy: -0.023
local terms energy: -128.831573
where:
bonds (distance) C4'-P energy: -28.500
bonds (distance) P-C4' energy: -22.736
flat angles C4'-P-C4' energy: -17.276
flat angles P-C4'-P energy: -16.724
tors. eta vs tors. theta energy: -43.595
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: 3
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -481.569309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.569309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.812607 (E_RNA)
where:
Base-Base interactions energy: -358.918
where: short stacking energy: -138.360
Base-Backbone interact. energy: -0.015
local terms energy: -122.879468
where:
bonds (distance) C4'-P energy: -20.869
bonds (distance) P-C4' energy: -24.657
flat angles C4'-P-C4' energy: -20.029
flat angles P-C4'-P energy: -15.500
tors. eta vs tors. theta energy: -41.824
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -471.818793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.818793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.555727 (E_RNA)
where:
Base-Base interactions energy: -351.055
where: short stacking energy: -126.459
Base-Backbone interact. energy: -0.239
local terms energy: -121.262342
where:
bonds (distance) C4'-P energy: -23.585
bonds (distance) P-C4' energy: -21.802
flat angles C4'-P-C4' energy: -24.276
flat angles P-C4'-P energy: -9.366
tors. eta vs tors. theta energy: -42.234
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -535.513395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.513395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.708514 (E_RNA)
where:
Base-Base interactions energy: -373.839
where: short stacking energy: -137.259
Base-Backbone interact. energy: -0.148
local terms energy: -161.721670
where:
bonds (distance) C4'-P energy: -32.405
bonds (distance) P-C4' energy: -31.401
flat angles C4'-P-C4' energy: -27.992
flat angles P-C4'-P energy: -23.051
tors. eta vs tors. theta energy: -46.873
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: 2
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -548.568452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.568452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.894012 (E_RNA)
where:
Base-Base interactions energy: -384.564
where: short stacking energy: -152.943
Base-Backbone interact. energy: -0.007
local terms energy: -164.322987
where:
bonds (distance) C4'-P energy: -27.456
bonds (distance) P-C4' energy: -29.909
flat angles C4'-P-C4' energy: -33.956
flat angles P-C4'-P energy: -26.621
tors. eta vs tors. theta energy: -46.381
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: 5
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -518.231389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.231389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.278776 (E_RNA)
where:
Base-Base interactions energy: -377.681
where: short stacking energy: -146.303
Base-Backbone interact. energy: -0.007
local terms energy: -140.824093
where:
bonds (distance) C4'-P energy: -23.658
bonds (distance) P-C4' energy: -23.622
flat angles C4'-P-C4' energy: -29.708
flat angles P-C4'-P energy: -19.979
tors. eta vs tors. theta energy: -43.857
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -521.962524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.962524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.598572 (E_RNA)
where:
Base-Base interactions energy: -368.498
where: short stacking energy: -141.290
Base-Backbone interact. energy: -0.010
local terms energy: -154.962894
where:
bonds (distance) C4'-P energy: -24.214
bonds (distance) P-C4' energy: -32.855
flat angles C4'-P-C4' energy: -27.088
flat angles P-C4'-P energy: -26.313
tors. eta vs tors. theta energy: -44.493
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -519.134570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.134570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.714082 (E_RNA)
where:
Base-Base interactions energy: -366.422
where: short stacking energy: -141.059
Base-Backbone interact. energy: -0.110
local terms energy: -153.181720
where:
bonds (distance) C4'-P energy: -25.767
bonds (distance) P-C4' energy: -34.542
flat angles C4'-P-C4' energy: -26.874
flat angles P-C4'-P energy: -20.083
tors. eta vs tors. theta energy: -45.916
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -513.562740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.562740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.679948 (E_RNA)
where:
Base-Base interactions energy: -365.078
where: short stacking energy: -141.802
Base-Backbone interact. energy: -0.003
local terms energy: -148.599174
where:
bonds (distance) C4'-P energy: -22.823
bonds (distance) P-C4' energy: -21.101
flat angles C4'-P-C4' energy: -31.735
flat angles P-C4'-P energy: -25.738
tors. eta vs tors. theta energy: -47.203
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: 4
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -473.830751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.830751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.390881 (E_RNA)
where:
Base-Base interactions energy: -331.141
where: short stacking energy: -128.426
Base-Backbone interact. energy: -0.042
local terms energy: -143.267956
where:
bonds (distance) C4'-P energy: -30.002
bonds (distance) P-C4' energy: -26.085
flat angles C4'-P-C4' energy: -27.371
flat angles P-C4'-P energy: -16.729
tors. eta vs tors. theta energy: -43.082
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -489.946883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.946883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.077606 (E_RNA)
where:
Base-Base interactions energy: -352.126
where: short stacking energy: -132.257
Base-Backbone interact. energy: 0.972
local terms energy: -138.923494
where:
bonds (distance) C4'-P energy: -19.573
bonds (distance) P-C4' energy: -27.746
flat angles C4'-P-C4' energy: -29.959
flat angles P-C4'-P energy: -19.991
tors. eta vs tors. theta energy: -41.655
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -482.136425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.136425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.959572 (E_RNA)
where:
Base-Base interactions energy: -345.876
where: short stacking energy: -134.670
Base-Backbone interact. energy: -0.003
local terms energy: -137.080554
where:
bonds (distance) C4'-P energy: -20.687
bonds (distance) P-C4' energy: -20.441
flat angles C4'-P-C4' energy: -26.453
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -45.977
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: 10, replica: 3
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -467.250708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.250708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.741371 (E_RNA)
where:
Base-Base interactions energy: -335.926
where: short stacking energy: -127.263
Base-Backbone interact. energy: -0.040
local terms energy: -132.643597
where:
bonds (distance) C4'-P energy: -24.256
bonds (distance) P-C4' energy: -24.096
flat angles C4'-P-C4' energy: -25.953
flat angles P-C4'-P energy: -17.498
tors. eta vs tors. theta energy: -40.840
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -540.898757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.898757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.178011 (E_RNA)
where:
Base-Base interactions energy: -379.577
where: short stacking energy: -150.417
Base-Backbone interact. energy: 0.639
local terms energy: -162.239335
where:
bonds (distance) C4'-P energy: -28.585
bonds (distance) P-C4' energy: -30.470
flat angles C4'-P-C4' energy: -30.384
flat angles P-C4'-P energy: -20.967
tors. eta vs tors. theta energy: -51.834
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: 5
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -531.055769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.055769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.593176 (E_RNA)
where:
Base-Base interactions energy: -382.776
where: short stacking energy: -152.506
Base-Backbone interact. energy: -0.005
local terms energy: -148.812180
where:
bonds (distance) C4'-P energy: -23.305
bonds (distance) P-C4' energy: -26.044
flat angles C4'-P-C4' energy: -30.804
flat angles P-C4'-P energy: -21.106
tors. eta vs tors. theta energy: -47.554
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: 2
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -550.818454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.818454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.301158 (E_RNA)
where:
Base-Base interactions energy: -393.837
where: short stacking energy: -155.395
Base-Backbone interact. energy: 1.048
local terms energy: -158.512387
where:
bonds (distance) C4'-P energy: -29.548
bonds (distance) P-C4' energy: -29.797
flat angles C4'-P-C4' energy: -31.453
flat angles P-C4'-P energy: -20.463
tors. eta vs tors. theta energy: -47.252
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: 8
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -518.012297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.012297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.092431 (E_RNA)
where:
Base-Base interactions energy: -373.584
where: short stacking energy: -143.355
Base-Backbone interact. energy: -0.011
local terms energy: -145.497531
where:
bonds (distance) C4'-P energy: -20.805
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -33.812
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: -45.582
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -506.615221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.615221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.316487 (E_RNA)
where:
Base-Base interactions energy: -360.874
where: short stacking energy: -145.325
Base-Backbone interact. energy: -0.049
local terms energy: -147.881979
where:
bonds (distance) C4'-P energy: -25.927
bonds (distance) P-C4' energy: -23.119
flat angles C4'-P-C4' energy: -29.389
flat angles P-C4'-P energy: -21.747
tors. eta vs tors. theta energy: -47.700
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -497.362353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.362353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.203562 (E_RNA)
where:
Base-Base interactions energy: -369.146
where: short stacking energy: -138.856
Base-Backbone interact. energy: -0.618
local terms energy: -128.439269
where:
bonds (distance) C4'-P energy: -25.304
bonds (distance) P-C4' energy: -15.213
flat angles C4'-P-C4' energy: -26.151
flat angles P-C4'-P energy: -17.624
tors. eta vs tors. theta energy: -44.148
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: 7, replica: 4
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -506.947026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.947026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.085546 (E_RNA)
where:
Base-Base interactions energy: -362.542
where: short stacking energy: -141.030
Base-Backbone interact. energy: -0.007
local terms energy: -144.536621
where:
bonds (distance) C4'-P energy: -17.657
bonds (distance) P-C4' energy: -24.920
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -25.799
tors. eta vs tors. theta energy: -45.757
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -486.503348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.503348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.990441 (E_RNA)
where:
Base-Base interactions energy: -351.435
where: short stacking energy: -132.464
Base-Backbone interact. energy: -0.003
local terms energy: -138.331597
where:
bonds (distance) C4'-P energy: -24.328
bonds (distance) P-C4' energy: -24.119
flat angles C4'-P-C4' energy: -28.278
flat angles P-C4'-P energy: -18.795
tors. eta vs tors. theta energy: -42.811
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.779 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -470.741652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.741652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.923053 (E_RNA)
where:
Base-Base interactions energy: -339.873
where: short stacking energy: -138.773
Base-Backbone interact. energy: -0.952
local terms energy: -132.374762
where:
bonds (distance) C4'-P energy: -18.034
bonds (distance) P-C4' energy: -21.262
flat angles C4'-P-C4' energy: -26.244
flat angles P-C4'-P energy: -23.563
tors. eta vs tors. theta energy: -43.272
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -463.647458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.647458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.184816 (E_RNA)
where:
Base-Base interactions energy: -339.934
where: short stacking energy: -126.096
Base-Backbone interact. energy: -0.001
local terms energy: -126.250122
where:
bonds (distance) C4'-P energy: -16.886
bonds (distance) P-C4' energy: -24.038
flat angles C4'-P-C4' energy: -25.953
flat angles P-C4'-P energy: -18.366
tors. eta vs tors. theta energy: -41.007
Dist. restrs. and SS energy: 2.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -550.400662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.400662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.686410 (E_RNA)
where:
Base-Base interactions energy: -383.646
where: short stacking energy: -151.412
Base-Backbone interact. energy: -0.293
local terms energy: -166.748169
where:
bonds (distance) C4'-P energy: -30.350
bonds (distance) P-C4' energy: -32.137
flat angles C4'-P-C4' energy: -34.867
flat angles P-C4'-P energy: -22.632
tors. eta vs tors. theta energy: -46.763
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -536.768765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.768765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.364302 (E_RNA)
where:
Base-Base interactions energy: -382.495
where: short stacking energy: -141.235
Base-Backbone interact. energy: -0.631
local terms energy: -154.238788
where:
bonds (distance) C4'-P energy: -25.122
bonds (distance) P-C4' energy: -25.083
flat angles C4'-P-C4' energy: -28.566
flat angles P-C4'-P energy: -22.968
tors. eta vs tors. theta energy: -52.500
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: 2
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -531.606813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.606813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.783485 (E_RNA)
where:
Base-Base interactions energy: -376.211
where: short stacking energy: -149.386
Base-Backbone interact. energy: -0.001
local terms energy: -155.571220
where:
bonds (distance) C4'-P energy: -21.990
bonds (distance) P-C4' energy: -27.570
flat angles C4'-P-C4' energy: -33.085
flat angles P-C4'-P energy: -24.991
tors. eta vs tors. theta energy: -47.935
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -516.994296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.994296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.409437 (E_RNA)
where:
Base-Base interactions energy: -381.016
where: short stacking energy: -145.541
Base-Backbone interact. energy: -0.025
local terms energy: -136.874222
where:
bonds (distance) C4'-P energy: -18.846
bonds (distance) P-C4' energy: -26.051
flat angles C4'-P-C4' energy: -28.781
flat angles P-C4'-P energy: -18.713
tors. eta vs tors. theta energy: -44.483
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -511.077824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.077824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.377582 (E_RNA)
where:
Base-Base interactions energy: -361.593
where: short stacking energy: -140.242
Base-Backbone interact. energy: -0.054
local terms energy: -149.730200
where:
bonds (distance) C4'-P energy: -25.340
bonds (distance) P-C4' energy: -24.746
flat angles C4'-P-C4' energy: -28.153
flat angles P-C4'-P energy: -25.900
tors. eta vs tors. theta energy: -45.591
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: 10
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -493.689564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.689564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.840499 (E_RNA)
where:
Base-Base interactions energy: -353.513
where: short stacking energy: -130.929
Base-Backbone interact. energy: -0.002
local terms energy: -141.324824
where:
bonds (distance) C4'-P energy: -23.767
bonds (distance) P-C4' energy: -29.002
flat angles C4'-P-C4' energy: -26.074
flat angles P-C4'-P energy: -21.458
tors. eta vs tors. theta energy: -41.024
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -489.752439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.752439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.477281 (E_RNA)
where:
Base-Base interactions energy: -359.140
where: short stacking energy: -138.841
Base-Backbone interact. energy: -0.210
local terms energy: -132.974474
where:
bonds (distance) C4'-P energy: -20.019
bonds (distance) P-C4' energy: -25.093
flat angles C4'-P-C4' energy: -23.878
flat angles P-C4'-P energy: -21.769
tors. eta vs tors. theta energy: -42.215
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -506.864005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.864005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.285215 (E_RNA)
where:
Base-Base interactions energy: -360.446
where: short stacking energy: -143.240
Base-Backbone interact. energy: -0.006
local terms energy: -147.832723
where:
bonds (distance) C4'-P energy: -25.475
bonds (distance) P-C4' energy: -26.403
flat angles C4'-P-C4' energy: -31.595
flat angles P-C4'-P energy: -15.921
tors. eta vs tors. theta energy: -48.438
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -449.916678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.916678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.004987 (E_RNA)
where:
Base-Base interactions energy: -331.089
where: short stacking energy: -123.178
Base-Backbone interact. energy: 3.018
local terms energy: -122.933677
where:
bonds (distance) C4'-P energy: -19.810
bonds (distance) P-C4' energy: -25.943
flat angles C4'-P-C4' energy: -26.268
flat angles P-C4'-P energy: -13.774
tors. eta vs tors. theta energy: -37.138
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -470.416398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.416398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.311943 (E_RNA)
where:
Base-Base interactions energy: -343.822
where: short stacking energy: -127.222
Base-Backbone interact. energy: -0.020
local terms energy: -127.469350
where:
bonds (distance) C4'-P energy: -24.547
bonds (distance) P-C4' energy: -27.709
flat angles C4'-P-C4' energy: -22.286
flat angles P-C4'-P energy: -12.245
tors. eta vs tors. theta energy: -40.682
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: 1, replica: 5
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -553.066787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.066787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.195984 (E_RNA)
where:
Base-Base interactions energy: -389.086
where: short stacking energy: -147.156
Base-Backbone interact. energy: -0.005
local terms energy: -164.105797
where:
bonds (distance) C4'-P energy: -27.302
bonds (distance) P-C4' energy: -27.523
flat angles C4'-P-C4' energy: -33.155
flat angles P-C4'-P energy: -27.736
tors. eta vs tors. theta energy: -48.390
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: 2
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -538.731465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.731465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.534443 (E_RNA)
where:
Base-Base interactions energy: -379.160
where: short stacking energy: -151.082
Base-Backbone interact. energy: -0.011
local terms energy: -160.363493
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -31.153
flat angles C4'-P-C4' energy: -32.055
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -47.782
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -542.446077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.446077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.880587 (E_RNA)
where:
Base-Base interactions energy: -375.091
where: short stacking energy: -156.945
Base-Backbone interact. energy: -0.043
local terms energy: -167.746899
where:
bonds (distance) C4'-P energy: -32.862
bonds (distance) P-C4' energy: -31.661
flat angles C4'-P-C4' energy: -29.981
flat angles P-C4'-P energy: -22.269
tors. eta vs tors. theta energy: -50.973
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: 7
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -524.360182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.360182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.419139 (E_RNA)
where:
Base-Base interactions energy: -375.093
where: short stacking energy: -149.692
Base-Backbone interact. energy: -0.158
local terms energy: -150.459604
where:
bonds (distance) C4'-P energy: -24.327
bonds (distance) P-C4' energy: -27.516
flat angles C4'-P-C4' energy: -27.570
flat angles P-C4'-P energy: -23.425
tors. eta vs tors. theta energy: -47.621
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -512.070451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.070451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.669445 (E_RNA)
where:
Base-Base interactions energy: -368.347
where: short stacking energy: -146.587
Base-Backbone interact. energy: -0.004
local terms energy: -144.318277
where:
bonds (distance) C4'-P energy: -24.819
bonds (distance) P-C4' energy: -17.349
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -47.821
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: 1
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -516.386710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.386710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.736621 (E_RNA)
where:
Base-Base interactions energy: -378.016
where: short stacking energy: -148.233
Base-Backbone interact. energy: -0.001
local terms energy: -140.350604
where:
bonds (distance) C4'-P energy: -15.713
bonds (distance) P-C4' energy: -23.748
flat angles C4'-P-C4' energy: -30.318
flat angles P-C4'-P energy: -24.125
tors. eta vs tors. theta energy: -46.447
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -482.226857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.226857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.714892 (E_RNA)
where:
Base-Base interactions energy: -343.641
where: short stacking energy: -131.081
Base-Backbone interact. energy: 0.117
local terms energy: -139.190222
where:
bonds (distance) C4'-P energy: -21.093
bonds (distance) P-C4' energy: -23.859
flat angles C4'-P-C4' energy: -31.722
flat angles P-C4'-P energy: -22.194
tors. eta vs tors. theta energy: -40.322
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -498.906723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.906723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.451820 (E_RNA)
where:
Base-Base interactions energy: -354.504
where: short stacking energy: -144.119
Base-Backbone interact. energy: -0.191
local terms energy: -144.756223
where:
bonds (distance) C4'-P energy: -24.412
bonds (distance) P-C4' energy: -28.252
flat angles C4'-P-C4' energy: -27.863
flat angles P-C4'-P energy: -18.594
tors. eta vs tors. theta energy: -45.635
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -486.605691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.605691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.238932 (E_RNA)
where:
Base-Base interactions energy: -347.984
where: short stacking energy: -134.518
Base-Backbone interact. energy: -0.061
local terms energy: -139.193124
where:
bonds (distance) C4'-P energy: -26.747
bonds (distance) P-C4' energy: -20.091
flat angles C4'-P-C4' energy: -28.038
flat angles P-C4'-P energy: -21.053
tors. eta vs tors. theta energy: -43.264
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: 9
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -465.411343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.411343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.692921 (E_RNA)
where:
Base-Base interactions energy: -331.641
where: short stacking energy: -126.615
Base-Backbone interact. energy: -0.041
local terms energy: -134.010782
where:
bonds (distance) C4'-P energy: -18.079
bonds (distance) P-C4' energy: -24.666
flat angles C4'-P-C4' energy: -29.035
flat angles P-C4'-P energy: -21.078
tors. eta vs tors. theta energy: -41.154
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -556.411529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.411529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.809231 (E_RNA)
where:
Base-Base interactions energy: -387.242
where: short stacking energy: -151.809
Base-Backbone interact. energy: -0.000
local terms energy: -170.386363
where:
bonds (distance) C4'-P energy: -29.504
bonds (distance) P-C4' energy: -33.701
flat angles C4'-P-C4' energy: -34.284
flat angles P-C4'-P energy: -25.405
tors. eta vs tors. theta energy: -47.493
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -536.900471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.900471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.991505 (E_RNA)
where:
Base-Base interactions energy: -383.422
where: short stacking energy: -148.506
Base-Backbone interact. energy: -0.009
local terms energy: -153.560569
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -27.052
flat angles C4'-P-C4' energy: -31.930
flat angles P-C4'-P energy: -25.329
tors. eta vs tors. theta energy: -44.683
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: 6
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -535.779489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.779489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.023674 (E_RNA)
where:
Base-Base interactions energy: -383.513
where: short stacking energy: -149.925
Base-Backbone interact. energy: -0.000
local terms energy: -152.510290
where:
bonds (distance) C4'-P energy: -23.001
bonds (distance) P-C4' energy: -27.933
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -22.863
tors. eta vs tors. theta energy: -47.369
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -518.874381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.874381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.341028 (E_RNA)
where:
Base-Base interactions energy: -369.549
where: short stacking energy: -140.636
Base-Backbone interact. energy: 0.135
local terms energy: -149.927710
where:
bonds (distance) C4'-P energy: -22.096
bonds (distance) P-C4' energy: -30.123
flat angles C4'-P-C4' energy: -28.973
flat angles P-C4'-P energy: -22.518
tors. eta vs tors. theta energy: -46.217
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -518.432647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.432647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.769653 (E_RNA)
where:
Base-Base interactions energy: -363.258
where: short stacking energy: -144.513
Base-Backbone interact. energy: -0.004
local terms energy: -155.507918
where:
bonds (distance) C4'-P energy: -29.365
bonds (distance) P-C4' energy: -20.767
flat angles C4'-P-C4' energy: -31.768
flat angles P-C4'-P energy: -23.919
tors. eta vs tors. theta energy: -49.689
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -518.071488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.071488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.199494 (E_RNA)
where:
Base-Base interactions energy: -365.090
where: short stacking energy: -143.287
Base-Backbone interact. energy: -0.004
local terms energy: -153.408153
where:
bonds (distance) C4'-P energy: -27.684
bonds (distance) P-C4' energy: -25.245
flat angles C4'-P-C4' energy: -30.497
flat angles P-C4'-P energy: -25.028
tors. eta vs tors. theta energy: -44.953
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -502.514335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.514335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.932692 (E_RNA)
where:
Base-Base interactions energy: -362.585
where: short stacking energy: -141.277
Base-Backbone interact. energy: 0.222
local terms energy: -140.569999
where:
bonds (distance) C4'-P energy: -28.430
bonds (distance) P-C4' energy: -24.053
flat angles C4'-P-C4' energy: -22.956
flat angles P-C4'-P energy: -20.277
tors. eta vs tors. theta energy: -44.855
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: 8, replica: 10
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -472.667249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.667249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.345726 (E_RNA)
where:
Base-Base interactions energy: -341.067
where: short stacking energy: -130.459
Base-Backbone interact. energy: -0.006
local terms energy: -132.920712
where:
bonds (distance) C4'-P energy: -17.715
bonds (distance) P-C4' energy: -22.670
flat angles C4'-P-C4' energy: -28.351
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -44.180
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -476.600367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.600367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.731148 (E_RNA)
where:
Base-Base interactions energy: -349.569
where: short stacking energy: -133.860
Base-Backbone interact. energy: -0.003
local terms energy: -127.466328
where:
bonds (distance) C4'-P energy: -12.538
bonds (distance) P-C4' energy: -28.741
flat angles C4'-P-C4' energy: -24.785
flat angles P-C4'-P energy: -19.043
tors. eta vs tors. theta energy: -42.359
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -472.630610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.630610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.407937 (E_RNA)
where:
Base-Base interactions energy: -330.882
where: short stacking energy: -125.161
Base-Backbone interact. energy: -0.001
local terms energy: -143.525105
where:
bonds (distance) C4'-P energy: -20.854
bonds (distance) P-C4' energy: -25.170
flat angles C4'-P-C4' energy: -28.871
flat angles P-C4'-P energy: -22.559
tors. eta vs tors. theta energy: -46.072
Dist. restrs. and SS energy: 1.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -554.946506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.946506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.526220 (E_RNA)
where:
Base-Base interactions energy: -393.864
where: short stacking energy: -151.703
Base-Backbone interact. energy: -0.212
local terms energy: -161.450602
where:
bonds (distance) C4'-P energy: -27.473
bonds (distance) P-C4' energy: -30.589
flat angles C4'-P-C4' energy: -33.285
flat angles P-C4'-P energy: -20.420
tors. eta vs tors. theta energy: -49.683
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -534.504064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.504064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.804913 (E_RNA)
where:
Base-Base interactions energy: -372.380
where: short stacking energy: -152.723
Base-Backbone interact. energy: -0.018
local terms energy: -162.407590
where:
bonds (distance) C4'-P energy: -27.030
bonds (distance) P-C4' energy: -29.678
flat angles C4'-P-C4' energy: -31.474
flat angles P-C4'-P energy: -24.602
tors. eta vs tors. theta energy: -49.623
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: 6
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -535.720618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.720618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.903534 (E_RNA)
where:
Base-Base interactions energy: -381.348
where: short stacking energy: -153.900
Base-Backbone interact. energy: -0.606
local terms energy: -153.949261
where:
bonds (distance) C4'-P energy: -22.155
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -31.416
flat angles P-C4'-P energy: -22.925
tors. eta vs tors. theta energy: -47.448
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: 8
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -525.903489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.903489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.350081 (E_RNA)
where:
Base-Base interactions energy: -378.026
where: short stacking energy: -147.168
Base-Backbone interact. energy: -0.024
local terms energy: -148.299505
where:
bonds (distance) C4'-P energy: -20.749
bonds (distance) P-C4' energy: -27.437
flat angles C4'-P-C4' energy: -30.329
flat angles P-C4'-P energy: -19.547
tors. eta vs tors. theta energy: -50.237
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: 5, replica: 7
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -522.078554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.078554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.477520 (E_RNA)
where:
Base-Base interactions energy: -365.453
where: short stacking energy: -137.362
Base-Backbone interact. energy: -0.019
local terms energy: -157.005663
where:
bonds (distance) C4'-P energy: -24.928
bonds (distance) P-C4' energy: -29.341
flat angles C4'-P-C4' energy: -34.111
flat angles P-C4'-P energy: -21.342
tors. eta vs tors. theta energy: -47.283
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: 6, replica: 4
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -513.304744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.304744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.984971 (E_RNA)
where:
Base-Base interactions energy: -357.902
where: short stacking energy: -143.143
Base-Backbone interact. energy: -0.211
local terms energy: -155.871699
where:
bonds (distance) C4'-P energy: -30.300
bonds (distance) P-C4' energy: -22.736
flat angles C4'-P-C4' energy: -34.392
flat angles P-C4'-P energy: -22.989
tors. eta vs tors. theta energy: -45.455
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: 7, replica: 1
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -504.764666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.764666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.187923 (E_RNA)
where:
Base-Base interactions energy: -363.144
where: short stacking energy: -139.228
Base-Backbone interact. energy: -0.074
local terms energy: -141.970518
where:
bonds (distance) C4'-P energy: -24.867
bonds (distance) P-C4' energy: -25.630
flat angles C4'-P-C4' energy: -26.539
flat angles P-C4'-P energy: -17.933
tors. eta vs tors. theta energy: -47.002
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -478.287730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.287730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.667345 (E_RNA)
where:
Base-Base interactions energy: -356.004
where: short stacking energy: -136.865
Base-Backbone interact. energy: -0.004
local terms energy: -122.659054
where:
bonds (distance) C4'-P energy: -14.082
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -25.621
flat angles P-C4'-P energy: -17.816
tors. eta vs tors. theta energy: -42.713
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: 10
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -469.972554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.972554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.160540 (E_RNA)
where:
Base-Base interactions energy: -346.333
where: short stacking energy: -134.698
Base-Backbone interact. energy: -0.055
local terms energy: -124.772639
where:
bonds (distance) C4'-P energy: -22.469
bonds (distance) P-C4' energy: -15.371
flat angles C4'-P-C4' energy: -26.010
flat angles P-C4'-P energy: -17.290
tors. eta vs tors. theta energy: -43.634
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -478.814613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.814613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.731602 (E_RNA)
where:
Base-Base interactions energy: -341.478
where: short stacking energy: -132.810
Base-Backbone interact. energy: -0.458
local terms energy: -137.795371
where:
bonds (distance) C4'-P energy: -21.402
bonds (distance) P-C4' energy: -21.354
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -21.094
tors. eta vs tors. theta energy: -43.878
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -548.472367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.472367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.639406 (E_RNA)
where:
Base-Base interactions energy: -387.118
where: short stacking energy: -148.737
Base-Backbone interact. energy: -0.001
local terms energy: -161.520071
where:
bonds (distance) C4'-P energy: -24.749
bonds (distance) P-C4' energy: -34.800
flat angles C4'-P-C4' energy: -29.122
flat angles P-C4'-P energy: -24.668
tors. eta vs tors. theta energy: -48.182
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -546.290231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.290231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.488609 (E_RNA)
where:
Base-Base interactions energy: -378.055
where: short stacking energy: -147.063
Base-Backbone interact. energy: -0.173
local terms energy: -168.259716
where:
bonds (distance) C4'-P energy: -30.449
bonds (distance) P-C4' energy: -32.586
flat angles C4'-P-C4' energy: -30.173
flat angles P-C4'-P energy: -24.163
tors. eta vs tors. theta energy: -50.889
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -530.850442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.850442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.329372 (E_RNA)
where:
Base-Base interactions energy: -377.116
where: short stacking energy: -143.273
Base-Backbone interact. energy: -0.202
local terms energy: -154.011176
where:
bonds (distance) C4'-P energy: -28.022
bonds (distance) P-C4' energy: -25.828
flat angles C4'-P-C4' energy: -32.029
flat angles P-C4'-P energy: -22.152
tors. eta vs tors. theta energy: -45.980
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: 4, replica: 6
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -528.619084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.619084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.889509 (E_RNA)
where:
Base-Base interactions energy: -379.933
where: short stacking energy: -147.164
Base-Backbone interact. energy: -0.415
local terms energy: -148.541149
where:
bonds (distance) C4'-P energy: -25.176
bonds (distance) P-C4' energy: -26.324
flat angles C4'-P-C4' energy: -29.186
flat angles P-C4'-P energy: -20.983
tors. eta vs tors. theta energy: -46.873
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -532.483268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.483268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.304534 (E_RNA)
where:
Base-Base interactions energy: -374.356
where: short stacking energy: -148.789
Base-Backbone interact. energy: -0.619
local terms energy: -158.330191
where:
bonds (distance) C4'-P energy: -27.785
bonds (distance) P-C4' energy: -26.997
flat angles C4'-P-C4' energy: -31.967
flat angles P-C4'-P energy: -23.423
tors. eta vs tors. theta energy: -48.159
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: 6, replica: 7
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -506.121120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.121120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.719327 (E_RNA)
where:
Base-Base interactions energy: -371.546
where: short stacking energy: -143.674
Base-Backbone interact. energy: -0.009
local terms energy: -135.164325
where:
bonds (distance) C4'-P energy: -19.064
bonds (distance) P-C4' energy: -23.093
flat angles C4'-P-C4' energy: -26.645
flat angles P-C4'-P energy: -19.835
tors. eta vs tors. theta energy: -46.527
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -482.801991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.801991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.189459 (E_RNA)
where:
Base-Base interactions energy: -358.030
where: short stacking energy: -134.258
Base-Backbone interact. energy: 0.416
local terms energy: -125.575321
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -18.837
flat angles C4'-P-C4' energy: -25.753
flat angles P-C4'-P energy: -14.910
tors. eta vs tors. theta energy: -41.787
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -501.150743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.150743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.720502 (E_RNA)
where:
Base-Base interactions energy: -364.205
where: short stacking energy: -143.381
Base-Backbone interact. energy: -0.053
local terms energy: -137.777057
where:
bonds (distance) C4'-P energy: -25.205
bonds (distance) P-C4' energy: -21.383
flat angles C4'-P-C4' energy: -23.876
flat angles P-C4'-P energy: -20.101
tors. eta vs tors. theta energy: -47.212
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -460.940597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.940597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.273609 (E_RNA)
where:
Base-Base interactions energy: -329.294
where: short stacking energy: -131.757
Base-Backbone interact. energy: -0.016
local terms energy: -131.963526
where:
bonds (distance) C4'-P energy: -26.149
bonds (distance) P-C4' energy: -25.127
flat angles C4'-P-C4' energy: -23.281
flat angles P-C4'-P energy: -12.802
tors. eta vs tors. theta energy: -44.605
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: 10, replica: 3
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -472.575512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.575512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.293651 (E_RNA)
where:
Base-Base interactions energy: -336.313
where: short stacking energy: -128.010
Base-Backbone interact. energy: -0.110
local terms energy: -136.870602
where:
bonds (distance) C4'-P energy: -9.107
bonds (distance) P-C4' energy: -31.504
flat angles C4'-P-C4' energy: -33.633
flat angles P-C4'-P energy: -17.753
tors. eta vs tors. theta energy: -44.874
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: 2
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -544.736181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.736181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.892520 (E_RNA)
where:
Base-Base interactions energy: -384.661
where: short stacking energy: -150.247
Base-Backbone interact. energy: -0.608
local terms energy: -159.623467
where:
bonds (distance) C4'-P energy: -32.441
bonds (distance) P-C4' energy: -22.646
flat angles C4'-P-C4' energy: -28.063
flat angles P-C4'-P energy: -25.880
tors. eta vs tors. theta energy: -50.594
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: 5
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -537.197086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.197086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.306208 (E_RNA)
where:
Base-Base interactions energy: -381.145
where: short stacking energy: -146.592
Base-Backbone interact. energy: -0.281
local terms energy: -155.880438
where:
bonds (distance) C4'-P energy: -22.960
bonds (distance) P-C4' energy: -26.022
flat angles C4'-P-C4' energy: -31.482
flat angles P-C4'-P energy: -26.930
tors. eta vs tors. theta energy: -48.487
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -527.552919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.552919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.989623 (E_RNA)
where:
Base-Base interactions energy: -365.010
where: short stacking energy: -142.811
Base-Backbone interact. energy: -0.126
local terms energy: -162.853853
where:
bonds (distance) C4'-P energy: -28.351
bonds (distance) P-C4' energy: -29.991
flat angles C4'-P-C4' energy: -31.252
flat angles P-C4'-P energy: -26.885
tors. eta vs tors. theta energy: -46.375
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: 4, replica: 4
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -523.441062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.441062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.682882 (E_RNA)
where:
Base-Base interactions energy: -381.206
where: short stacking energy: -146.402
Base-Backbone interact. energy: -0.006
local terms energy: -143.471598
where:
bonds (distance) C4'-P energy: -22.115
bonds (distance) P-C4' energy: -29.917
flat angles C4'-P-C4' energy: -26.538
flat angles P-C4'-P energy: -15.319
tors. eta vs tors. theta energy: -49.583
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: 5, replica: 6
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -523.808340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.808340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.218784 (E_RNA)
where:
Base-Base interactions energy: -371.628
where: short stacking energy: -150.026
Base-Backbone interact. energy: -0.006
local terms energy: -154.018654
where:
bonds (distance) C4'-P energy: -28.057
bonds (distance) P-C4' energy: -26.597
flat angles C4'-P-C4' energy: -31.083
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -46.000
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -502.805131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.805131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.967146 (E_RNA)
where:
Base-Base interactions energy: -365.669
where: short stacking energy: -142.763
Base-Backbone interact. energy: -0.004
local terms energy: -137.294706
where:
bonds (distance) C4'-P energy: -20.219
bonds (distance) P-C4' energy: -16.760
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -24.064
tors. eta vs tors. theta energy: -46.128
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -509.950736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.950736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.375670 (E_RNA)
where:
Base-Base interactions energy: -363.440
where: short stacking energy: -139.009
Base-Backbone interact. energy: -0.046
local terms energy: -147.889825
where:
bonds (distance) C4'-P energy: -23.024
bonds (distance) P-C4' energy: -23.358
flat angles C4'-P-C4' energy: -33.845
flat angles P-C4'-P energy: -20.680
tors. eta vs tors. theta energy: -46.983
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -479.242597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.242597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.443888 (E_RNA)
where:
Base-Base interactions energy: -341.396
where: short stacking energy: -134.831
Base-Backbone interact. energy: -0.001
local terms energy: -140.512362
where:
bonds (distance) C4'-P energy: -20.433
bonds (distance) P-C4' energy: -24.205
flat angles C4'-P-C4' energy: -31.285
flat angles P-C4'-P energy: -17.786
tors. eta vs tors. theta energy: -46.804
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -491.063369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.063369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.766715 (E_RNA)
where:
Base-Base interactions energy: -353.429
where: short stacking energy: -129.077
Base-Backbone interact. energy: 0.606
local terms energy: -138.943807
where:
bonds (distance) C4'-P energy: -19.398
bonds (distance) P-C4' energy: -29.280
flat angles C4'-P-C4' energy: -26.262
flat angles P-C4'-P energy: -20.309
tors. eta vs tors. theta energy: -43.695
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: 10, replica: 3
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -471.788173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.788173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.751104 (E_RNA)
where:
Base-Base interactions energy: -330.543
where: short stacking energy: -122.464
Base-Backbone interact. energy: -0.003
local terms energy: -142.205453
where:
bonds (distance) C4'-P energy: -31.157
bonds (distance) P-C4' energy: -21.567
flat angles C4'-P-C4' energy: -28.337
flat angles P-C4'-P energy: -20.298
tors. eta vs tors. theta energy: -40.846
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: 5
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -554.101815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.101815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.666815 (E_RNA)
where:
Base-Base interactions energy: -392.342
where: short stacking energy: -150.043
Base-Backbone interact. energy: -0.002
local terms energy: -162.323229
where:
bonds (distance) C4'-P energy: -28.039
bonds (distance) P-C4' energy: -26.293
flat angles C4'-P-C4' energy: -34.866
flat angles P-C4'-P energy: -24.952
tors. eta vs tors. theta energy: -48.172
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -544.608668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.608668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.768970 (E_RNA)
where:
Base-Base interactions energy: -383.537
where: short stacking energy: -144.865
Base-Backbone interact. energy: -0.020
local terms energy: -161.212085
where:
bonds (distance) C4'-P energy: -25.706
bonds (distance) P-C4' energy: -30.568
flat angles C4'-P-C4' energy: -31.533
flat angles P-C4'-P energy: -22.966
tors. eta vs tors. theta energy: -50.439
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: 274
Temperature: 1.000000
Total energy: -535.757316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.757316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.211774 (E_RNA)
where:
Base-Base interactions energy: -379.982
where: short stacking energy: -151.335
Base-Backbone interact. energy: -0.775
local terms energy: -155.455134
where:
bonds (distance) C4'-P energy: -26.923
bonds (distance) P-C4' energy: -31.388
flat angles C4'-P-C4' energy: -29.778
flat angles P-C4'-P energy: -18.006
tors. eta vs tors. theta energy: -49.360
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -519.722695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.722695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.001716 (E_RNA)
where:
Base-Base interactions energy: -367.773
where: short stacking energy: -149.508
Base-Backbone interact. energy: -0.123
local terms energy: -153.106134
where:
bonds (distance) C4'-P energy: -25.803
bonds (distance) P-C4' energy: -28.222
flat angles C4'-P-C4' energy: -31.149
flat angles P-C4'-P energy: -19.170
tors. eta vs tors. theta energy: -48.762
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: 5, replica: 9
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -491.588229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.588229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.036201 (E_RNA)
where:
Base-Base interactions energy: -350.276
where: short stacking energy: -132.983
Base-Backbone interact. energy: -0.198
local terms energy: -141.561799
where:
bonds (distance) C4'-P energy: -22.496
bonds (distance) P-C4' energy: -29.253
flat angles C4'-P-C4' energy: -24.082
flat angles P-C4'-P energy: -21.297
tors. eta vs tors. theta energy: -44.434
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -497.858343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.858343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.042311 (E_RNA)
where:
Base-Base interactions energy: -355.257
where: short stacking energy: -132.062
Base-Backbone interact. energy: -0.009
local terms energy: -142.775571
where:
bonds (distance) C4'-P energy: -22.848
bonds (distance) P-C4' energy: -20.997
flat angles C4'-P-C4' energy: -33.154
flat angles P-C4'-P energy: -21.495
tors. eta vs tors. theta energy: -44.282
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: 10
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -477.018033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.018033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.603140 (E_RNA)
where:
Base-Base interactions energy: -345.977
where: short stacking energy: -135.318
Base-Backbone interact. energy: 1.309
local terms energy: -134.684157
where:
bonds (distance) C4'-P energy: -27.467
bonds (distance) P-C4' energy: -25.746
flat angles C4'-P-C4' energy: -24.550
flat angles P-C4'-P energy: -11.442
tors. eta vs tors. theta energy: -45.479
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -487.476064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.476064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.804715 (E_RNA)
where:
Base-Base interactions energy: -359.099
where: short stacking energy: -127.018
Base-Backbone interact. energy: 1.385
local terms energy: -130.090533
where:
bonds (distance) C4'-P energy: -17.276
bonds (distance) P-C4' energy: -22.188
flat angles C4'-P-C4' energy: -26.698
flat angles P-C4'-P energy: -19.197
tors. eta vs tors. theta energy: -44.732
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: 9, replica: 1
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -485.830648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.830648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.630629 (E_RNA)
where:
Base-Base interactions energy: -343.768
where: short stacking energy: -130.901
Base-Backbone interact. energy: -0.008
local terms energy: -142.854979
where:
bonds (distance) C4'-P energy: -26.060
bonds (distance) P-C4' energy: -25.546
flat angles C4'-P-C4' energy: -27.707
flat angles P-C4'-P energy: -18.524
tors. eta vs tors. theta energy: -45.019
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -473.296516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.296516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.583643 (E_RNA)
where:
Base-Base interactions energy: -346.527
where: short stacking energy: -134.000
Base-Backbone interact. energy: -0.864
local terms energy: -126.192918
where:
bonds (distance) C4'-P energy: -20.107
bonds (distance) P-C4' energy: -18.879
flat angles C4'-P-C4' energy: -26.676
flat angles P-C4'-P energy: -17.851
tors. eta vs tors. theta energy: -42.680
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: 5
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -548.213910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.213910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.394052 (E_RNA)
where:
Base-Base interactions energy: -384.627
where: short stacking energy: -152.893
Base-Backbone interact. energy: -0.003
local terms energy: -163.764208
where:
bonds (distance) C4'-P energy: -28.446
bonds (distance) P-C4' energy: -32.189
flat angles C4'-P-C4' energy: -33.343
flat angles P-C4'-P energy: -19.038
tors. eta vs tors. theta energy: -50.749
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: 2, replica: 2
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -540.302670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.302670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.520992 (E_RNA)
where:
Base-Base interactions energy: -377.044
where: short stacking energy: -142.771
Base-Backbone interact. energy: -0.157
local terms energy: -163.320622
where:
bonds (distance) C4'-P energy: -24.587
bonds (distance) P-C4' energy: -31.463
flat angles C4'-P-C4' energy: -32.352
flat angles P-C4'-P energy: -24.938
tors. eta vs tors. theta energy: -49.981
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -534.497385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.497385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.166265 (E_RNA)
where:
Base-Base interactions energy: -375.639
where: short stacking energy: -150.389
Base-Backbone interact. energy: 0.502
local terms energy: -160.029397
where:
bonds (distance) C4'-P energy: -28.356
bonds (distance) P-C4' energy: -25.738
flat angles C4'-P-C4' energy: -32.164
flat angles P-C4'-P energy: -25.130
tors. eta vs tors. theta energy: -48.641
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: 4, replica: 8
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -531.065418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.065418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.125328 (E_RNA)
where:
Base-Base interactions energy: -380.180
where: short stacking energy: -150.992
Base-Backbone interact. energy: -0.025
local terms energy: -150.920618
where:
bonds (distance) C4'-P energy: -19.491
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -33.302
flat angles P-C4'-P energy: -19.563
tors. eta vs tors. theta energy: -47.256
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -508.254508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.254508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.722874 (E_RNA)
where:
Base-Base interactions energy: -366.334
where: short stacking energy: -141.793
Base-Backbone interact. energy: -0.004
local terms energy: -142.384683
where:
bonds (distance) C4'-P energy: -17.071
bonds (distance) P-C4' energy: -21.592
flat angles C4'-P-C4' energy: -32.320
flat angles P-C4'-P energy: -24.138
tors. eta vs tors. theta energy: -47.264
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: 6
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -502.624220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.624220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.900263 (E_RNA)
where:
Base-Base interactions energy: -364.094
where: short stacking energy: -137.656
Base-Backbone interact. energy: -0.001
local terms energy: -138.804924
where:
bonds (distance) C4'-P energy: -26.031
bonds (distance) P-C4' energy: -22.780
flat angles C4'-P-C4' energy: -26.790
flat angles P-C4'-P energy: -16.822
tors. eta vs tors. theta energy: -46.381
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: 10
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -489.235695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.235695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.358704 (E_RNA)
where:
Base-Base interactions energy: -349.286
where: short stacking energy: -128.805
Base-Backbone interact. energy: -0.010
local terms energy: -141.063210
where:
bonds (distance) C4'-P energy: -23.374
bonds (distance) P-C4' energy: -29.607
flat angles C4'-P-C4' energy: -24.838
flat angles P-C4'-P energy: -16.956
tors. eta vs tors. theta energy: -46.289
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -492.660707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.660707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.149214 (E_RNA)
where:
Base-Base interactions energy: -352.819
where: short stacking energy: -133.955
Base-Backbone interact. energy: 0.655
local terms energy: -140.985065
where:
bonds (distance) C4'-P energy: -22.952
bonds (distance) P-C4' energy: -27.740
flat angles C4'-P-C4' energy: -25.961
flat angles P-C4'-P energy: -20.971
tors. eta vs tors. theta energy: -43.361
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: 7
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -476.445831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.445831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.652293 (E_RNA)
where:
Base-Base interactions energy: -329.370
where: short stacking energy: -120.106
Base-Backbone interact. energy: -0.183
local terms energy: -148.098436
where:
bonds (distance) C4'-P energy: -28.993
bonds (distance) P-C4' energy: -22.149
flat angles C4'-P-C4' energy: -32.611
flat angles P-C4'-P energy: -19.584
tors. eta vs tors. theta energy: -44.762
Dist. restrs. and SS energy: 1.206 (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: 3
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -484.537477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.537477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.724389 (E_RNA)
where:
Base-Base interactions energy: -348.330
where: short stacking energy: -138.430
Base-Backbone interact. energy: -0.586
local terms energy: -135.808186
where:
bonds (distance) C4'-P energy: -27.899
bonds (distance) P-C4' energy: -21.031
flat angles C4'-P-C4' energy: -28.299
flat angles P-C4'-P energy: -15.325
tors. eta vs tors. theta energy: -43.254
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -551.575967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.575967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.575967 (E_RNA)
where:
Base-Base interactions energy: -395.219
where: short stacking energy: -155.889
Base-Backbone interact. energy: -0.044
local terms energy: -156.313401
where:
bonds (distance) C4'-P energy: -25.709
bonds (distance) P-C4' energy: -25.064
flat angles C4'-P-C4' energy: -34.606
flat angles P-C4'-P energy: -19.686
tors. eta vs tors. theta energy: -51.247
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -534.777439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.777439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.023837 (E_RNA)
where:
Base-Base interactions energy: -380.209
where: short stacking energy: -148.027
Base-Backbone interact. energy: -0.001
local terms energy: -154.814003
where:
bonds (distance) C4'-P energy: -30.098
bonds (distance) P-C4' energy: -27.423
flat angles C4'-P-C4' energy: -25.681
flat angles P-C4'-P energy: -24.412
tors. eta vs tors. theta energy: -47.200
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -524.623304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.623304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.915628 (E_RNA)
where:
Base-Base interactions energy: -378.976
where: short stacking energy: -151.564
Base-Backbone interact. energy: -0.006
local terms energy: -146.158747
where:
bonds (distance) C4'-P energy: -23.255
bonds (distance) P-C4' energy: -22.557
flat angles C4'-P-C4' energy: -32.427
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -45.566
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -529.403625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.403625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.657010 (E_RNA)
where:
Base-Base interactions energy: -377.191
where: short stacking energy: -148.088
Base-Backbone interact. energy: -0.004
local terms energy: -152.462445
where:
bonds (distance) C4'-P energy: -26.666
bonds (distance) P-C4' energy: -26.901
flat angles C4'-P-C4' energy: -30.629
flat angles P-C4'-P energy: -20.497
tors. eta vs tors. theta energy: -47.771
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: 9
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -515.698625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.698625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.981807 (E_RNA)
where:
Base-Base interactions energy: -361.061
where: short stacking energy: -138.107
Base-Backbone interact. energy: -0.007
local terms energy: -154.913841
where:
bonds (distance) C4'-P energy: -22.718
bonds (distance) P-C4' energy: -30.559
flat angles C4'-P-C4' energy: -33.162
flat angles P-C4'-P energy: -23.027
tors. eta vs tors. theta energy: -45.448
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -505.724981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.724981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.946808 (E_RNA)
where:
Base-Base interactions energy: -361.826
where: short stacking energy: -140.201
Base-Backbone interact. energy: -0.053
local terms energy: -144.068126
where:
bonds (distance) C4'-P energy: -22.665
bonds (distance) P-C4' energy: -28.214
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -19.052
tors. eta vs tors. theta energy: -43.980
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -513.998376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.998376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.271963 (E_RNA)
where:
Base-Base interactions energy: -359.439
where: short stacking energy: -135.959
Base-Backbone interact. energy: -0.001
local terms energy: -154.832926
where:
bonds (distance) C4'-P energy: -21.760
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -31.899
flat angles P-C4'-P energy: -25.659
tors. eta vs tors. theta energy: -47.035
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -491.170318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.170318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.664811 (E_RNA)
where:
Base-Base interactions energy: -349.825
where: short stacking energy: -135.826
Base-Backbone interact. energy: -0.022
local terms energy: -141.817749
where:
bonds (distance) C4'-P energy: -22.146
bonds (distance) P-C4' energy: -24.563
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -20.192
tors. eta vs tors. theta energy: -45.745
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: 3
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -471.056642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.056642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.868414 (E_RNA)
where:
Base-Base interactions energy: -339.321
where: short stacking energy: -130.467
Base-Backbone interact. energy: -0.003
local terms energy: -132.545263
where:
bonds (distance) C4'-P energy: -21.204
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -26.974
flat angles P-C4'-P energy: -16.197
tors. eta vs tors. theta energy: -42.086
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: 7
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -458.984138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.984138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.572067 (E_RNA)
where:
Base-Base interactions energy: -336.405
where: short stacking energy: -128.598
Base-Backbone interact. energy: 0.041
local terms energy: -123.208784
where:
bonds (distance) C4'-P energy: -15.008
bonds (distance) P-C4' energy: -19.620
flat angles C4'-P-C4' energy: -28.250
flat angles P-C4'-P energy: -18.209
tors. eta vs tors. theta energy: -42.121
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: 1, replica: 5
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -557.528674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.528674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.023128 (E_RNA)
where:
Base-Base interactions energy: -388.278
where: short stacking energy: -152.528
Base-Backbone interact. energy: -0.004
local terms energy: -169.741203
where:
bonds (distance) C4'-P energy: -27.882
bonds (distance) P-C4' energy: -32.151
flat angles C4'-P-C4' energy: -34.962
flat angles P-C4'-P energy: -24.965
tors. eta vs tors. theta energy: -49.782
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: 2
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -531.942542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.942542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.365270 (E_RNA)
where:
Base-Base interactions energy: -379.571
where: short stacking energy: -153.097
Base-Backbone interact. energy: -0.001
local terms energy: -152.794010
where:
bonds (distance) C4'-P energy: -15.362
bonds (distance) P-C4' energy: -30.678
flat angles C4'-P-C4' energy: -32.391
flat angles P-C4'-P energy: -27.517
tors. eta vs tors. theta energy: -46.846
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -545.070275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.070275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.026989 (E_RNA)
where:
Base-Base interactions energy: -385.864
where: short stacking energy: -149.521
Base-Backbone interact. energy: -0.001
local terms energy: -160.162154
where:
bonds (distance) C4'-P energy: -25.872
bonds (distance) P-C4' energy: -27.272
flat angles C4'-P-C4' energy: -34.344
flat angles P-C4'-P energy: -21.270
tors. eta vs tors. theta energy: -51.404
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -532.411699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.411699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.533968 (E_RNA)
where:
Base-Base interactions energy: -374.165
where: short stacking energy: -147.372
Base-Backbone interact. energy: -0.002
local terms energy: -158.588201
where:
bonds (distance) C4'-P energy: -22.687
bonds (distance) P-C4' energy: -26.161
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -26.594
tors. eta vs tors. theta energy: -49.582
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -519.486001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.486001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.744342 (E_RNA)
where:
Base-Base interactions energy: -370.407
where: short stacking energy: -133.932
Base-Backbone interact. energy: -0.067
local terms energy: -149.270259
where:
bonds (distance) C4'-P energy: -22.618
bonds (distance) P-C4' energy: -29.264
flat angles C4'-P-C4' energy: -33.120
flat angles P-C4'-P energy: -18.907
tors. eta vs tors. theta energy: -45.361
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -503.450291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.450291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.949255 (E_RNA)
where:
Base-Base interactions energy: -359.844
where: short stacking energy: -141.211
Base-Backbone interact. energy: -0.001
local terms energy: -144.592009
where:
bonds (distance) C4'-P energy: -23.703
bonds (distance) P-C4' energy: -22.776
flat angles C4'-P-C4' energy: -26.268
flat angles P-C4'-P energy: -24.098
tors. eta vs tors. theta energy: -47.747
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -507.223055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.223055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.678909 (E_RNA)
where:
Base-Base interactions energy: -357.006
where: short stacking energy: -137.916
Base-Backbone interact. energy: 4.554
local terms energy: -155.226983
where:
bonds (distance) C4'-P energy: -24.574
bonds (distance) P-C4' energy: -27.329
flat angles C4'-P-C4' energy: -30.007
flat angles P-C4'-P energy: -25.144
tors. eta vs tors. theta energy: -48.173
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -483.924482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.924482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.132942 (E_RNA)
where:
Base-Base interactions energy: -342.322
where: short stacking energy: -135.414
Base-Backbone interact. energy: -0.028
local terms energy: -141.782800
where:
bonds (distance) C4'-P energy: -27.745
bonds (distance) P-C4' energy: -31.965
flat angles C4'-P-C4' energy: -29.022
flat angles P-C4'-P energy: -10.901
tors. eta vs tors. theta energy: -42.151
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -482.548789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.548789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.749153 (E_RNA)
where:
Base-Base interactions energy: -358.978
where: short stacking energy: -129.010
Base-Backbone interact. energy: -0.006
local terms energy: -123.764805
where:
bonds (distance) C4'-P energy: -13.525
bonds (distance) P-C4' energy: -23.505
flat angles C4'-P-C4' energy: -24.981
flat angles P-C4'-P energy: -17.932
tors. eta vs tors. theta energy: -43.821
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: 7
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -468.349000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.349000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.084457 (E_RNA)
where:
Base-Base interactions energy: -345.241
where: short stacking energy: -131.023
Base-Backbone interact. energy: -0.023
local terms energy: -123.820303
where:
bonds (distance) C4'-P energy: -22.985
bonds (distance) P-C4' energy: -17.279
flat angles C4'-P-C4' energy: -28.421
flat angles P-C4'-P energy: -15.350
tors. eta vs tors. theta energy: -39.786
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: 1, replica: 2
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -555.995498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.995498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.320851 (E_RNA)
where:
Base-Base interactions energy: -390.674
where: short stacking energy: -154.895
Base-Backbone interact. energy: -0.305
local terms energy: -165.341867
where:
bonds (distance) C4'-P energy: -31.662
bonds (distance) P-C4' energy: -32.526
flat angles C4'-P-C4' energy: -32.181
flat angles P-C4'-P energy: -21.757
tors. eta vs tors. theta energy: -47.216
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -534.719691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.719691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.964698 (E_RNA)
where:
Base-Base interactions energy: -378.778
where: short stacking energy: -140.276
Base-Backbone interact. energy: -0.027
local terms energy: -156.159718
where:
bonds (distance) C4'-P energy: -27.463
bonds (distance) P-C4' energy: -24.865
flat angles C4'-P-C4' energy: -33.043
flat angles P-C4'-P energy: -22.251
tors. eta vs tors. theta energy: -48.539
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: 8
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -544.817967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.817967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.532491 (E_RNA)
where:
Base-Base interactions energy: -387.899
where: short stacking energy: -146.193
Base-Backbone interact. energy: -0.004
local terms energy: -157.629005
where:
bonds (distance) C4'-P energy: -24.669
bonds (distance) P-C4' energy: -28.131
flat angles C4'-P-C4' energy: -33.159
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -48.608
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: 4, replica: 4
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -525.465803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.465803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.024818 (E_RNA)
where:
Base-Base interactions energy: -371.925
where: short stacking energy: -147.174
Base-Backbone interact. energy: -0.024
local terms energy: -154.075278
where:
bonds (distance) C4'-P energy: -22.300
bonds (distance) P-C4' energy: -33.959
flat angles C4'-P-C4' energy: -24.496
flat angles P-C4'-P energy: -21.772
tors. eta vs tors. theta energy: -51.548
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -505.558936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.558936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.056988 (E_RNA)
where:
Base-Base interactions energy: -359.120
where: short stacking energy: -137.458
Base-Backbone interact. energy: -0.001
local terms energy: -146.935947
where:
bonds (distance) C4'-P energy: -19.391
bonds (distance) P-C4' energy: -26.386
flat angles C4'-P-C4' energy: -33.112
flat angles P-C4'-P energy: -23.712
tors. eta vs tors. theta energy: -44.336
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: 1
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -511.096084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.096084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.710199 (E_RNA)
where:
Base-Base interactions energy: -354.841
where: short stacking energy: -136.818
Base-Backbone interact. energy: -0.078
local terms energy: -156.792115
where:
bonds (distance) C4'-P energy: -27.660
bonds (distance) P-C4' energy: -26.438
flat angles C4'-P-C4' energy: -34.121
flat angles P-C4'-P energy: -22.108
tors. eta vs tors. theta energy: -46.464
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -495.819246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.819246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.126924 (E_RNA)
where:
Base-Base interactions energy: -353.455
where: short stacking energy: -132.712
Base-Backbone interact. energy: -0.003
local terms energy: -142.669026
where:
bonds (distance) C4'-P energy: -21.772
bonds (distance) P-C4' energy: -28.650
flat angles C4'-P-C4' energy: -28.794
flat angles P-C4'-P energy: -22.502
tors. eta vs tors. theta energy: -40.951
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -497.393213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.393213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.982264 (E_RNA)
where:
Base-Base interactions energy: -355.478
where: short stacking energy: -134.294
Base-Backbone interact. energy: -0.211
local terms energy: -142.552049
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -28.941
flat angles C4'-P-C4' energy: -31.279
flat angles P-C4'-P energy: -16.360
tors. eta vs tors. theta energy: -44.361
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -484.134861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.134861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.731439 (E_RNA)
where:
Base-Base interactions energy: -340.514
where: short stacking energy: -127.993
Base-Backbone interact. energy: -0.002
local terms energy: -145.215759
where:
bonds (distance) C4'-P energy: -22.563
bonds (distance) P-C4' energy: -27.872
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -15.457
tors. eta vs tors. theta energy: -47.867
Dist. restrs. and SS energy: 1.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -475.448183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.448183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.082206 (E_RNA)
where:
Base-Base interactions energy: -355.916
where: short stacking energy: -130.078
Base-Backbone interact. energy: -0.007
local terms energy: -120.816632
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -18.184
flat angles C4'-P-C4' energy: -24.743
flat angles P-C4'-P energy: -11.813
tors. eta vs tors. theta energy: -49.813
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -556.286827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.286827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.139901 (E_RNA)
where:
Base-Base interactions energy: -391.312
where: short stacking energy: -155.871
Base-Backbone interact. energy: -0.002
local terms energy: -165.826187
where:
bonds (distance) C4'-P energy: -26.372
bonds (distance) P-C4' energy: -34.050
flat angles C4'-P-C4' energy: -31.260
flat angles P-C4'-P energy: -24.544
tors. eta vs tors. theta energy: -49.600
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: 2, replica: 8
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -547.550548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.550548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.853699 (E_RNA)
where:
Base-Base interactions energy: -385.537
where: short stacking energy: -149.261
Base-Backbone interact. energy: -0.009
local terms energy: -162.306946
where:
bonds (distance) C4'-P energy: -24.134
bonds (distance) P-C4' energy: -27.406
flat angles C4'-P-C4' energy: -33.693
flat angles P-C4'-P energy: -27.040
tors. eta vs tors. theta energy: -50.034
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: 5
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -533.456361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.456361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.910940 (E_RNA)
where:
Base-Base interactions energy: -382.010
where: short stacking energy: -152.283
Base-Backbone interact. energy: -0.059
local terms energy: -151.841234
where:
bonds (distance) C4'-P energy: -26.048
bonds (distance) P-C4' energy: -24.861
flat angles C4'-P-C4' energy: -30.347
flat angles P-C4'-P energy: -20.643
tors. eta vs tors. theta energy: -49.942
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: 4
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -529.837213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.837213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.011656 (E_RNA)
where:
Base-Base interactions energy: -375.881
where: short stacking energy: -150.626
Base-Backbone interact. energy: -0.002
local terms energy: -154.221722
where:
bonds (distance) C4'-P energy: -21.118
bonds (distance) P-C4' energy: -29.495
flat angles C4'-P-C4' energy: -30.482
flat angles P-C4'-P energy: -24.587
tors. eta vs tors. theta energy: -48.540
Dist. restrs. and SS energy: 0.174 (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: 9
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -520.327533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.327533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.438480 (E_RNA)
where:
Base-Base interactions energy: -364.108
where: short stacking energy: -142.063
Base-Backbone interact. energy: -0.211
local terms energy: -156.120398
where:
bonds (distance) C4'-P energy: -23.188
bonds (distance) P-C4' energy: -31.387
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -24.663
tors. eta vs tors. theta energy: -45.980
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -483.220376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.220376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.477651 (E_RNA)
where:
Base-Base interactions energy: -348.310
where: short stacking energy: -132.452
Base-Backbone interact. energy: -0.006
local terms energy: -135.161394
where:
bonds (distance) C4'-P energy: -21.146
bonds (distance) P-C4' energy: -24.801
flat angles C4'-P-C4' energy: -24.364
flat angles P-C4'-P energy: -19.572
tors. eta vs tors. theta energy: -45.278
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -496.242973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.242973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.068920 (E_RNA)
where:
Base-Base interactions energy: -347.533
where: short stacking energy: -141.471
Base-Backbone interact. energy: -0.008
local terms energy: -149.527546
where:
bonds (distance) C4'-P energy: -22.523
bonds (distance) P-C4' energy: -25.869
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -21.963
tors. eta vs tors. theta energy: -46.892
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -491.374283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.374283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.538288 (E_RNA)
where:
Base-Base interactions energy: -346.041
where: short stacking energy: -132.831
Base-Backbone interact. energy: -0.030
local terms energy: -145.466597
where:
bonds (distance) C4'-P energy: -23.386
bonds (distance) P-C4' energy: -25.747
flat angles C4'-P-C4' energy: -32.857
flat angles P-C4'-P energy: -20.403
tors. eta vs tors. theta energy: -43.074
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: 6
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -477.229209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.229209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.454647 (E_RNA)
where:
Base-Base interactions energy: -341.878
where: short stacking energy: -133.676
Base-Backbone interact. energy: -0.332
local terms energy: -135.244403
where:
bonds (distance) C4'-P energy: -20.685
bonds (distance) P-C4' energy: -22.418
flat angles C4'-P-C4' energy: -25.174
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -45.124
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: 10
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -475.032613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.032613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.004848 (E_RNA)
where:
Base-Base interactions energy: -349.918
where: short stacking energy: -134.479
Base-Backbone interact. energy: -0.003
local terms energy: -126.084047
where:
bonds (distance) C4'-P energy: -13.313
bonds (distance) P-C4' energy: -30.454
flat angles C4'-P-C4' energy: -20.750
flat angles P-C4'-P energy: -13.289
tors. eta vs tors. theta energy: -48.277
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -559.817562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.817562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.507610 (E_RNA)
where:
Base-Base interactions energy: -393.199
where: short stacking energy: -151.967
Base-Backbone interact. energy: -0.001
local terms energy: -167.307876
where:
bonds (distance) C4'-P energy: -30.266
bonds (distance) P-C4' energy: -27.603
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -26.529
tors. eta vs tors. theta energy: -51.296
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: 2, replica: 2
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -551.028942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.028942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.330638 (E_RNA)
where:
Base-Base interactions energy: -386.513
where: short stacking energy: -157.697
Base-Backbone interact. energy: -0.000
local terms energy: -164.817647
where:
bonds (distance) C4'-P energy: -28.213
bonds (distance) P-C4' energy: -30.410
flat angles C4'-P-C4' energy: -33.515
flat angles P-C4'-P energy: -24.772
tors. eta vs tors. theta energy: -47.907
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -527.805280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.805280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.040462 (E_RNA)
where:
Base-Base interactions energy: -378.336
where: short stacking energy: -149.585
Base-Backbone interact. energy: -0.413
local terms energy: -149.291351
where:
bonds (distance) C4'-P energy: -26.942
bonds (distance) P-C4' energy: -24.167
flat angles C4'-P-C4' energy: -30.664
flat angles P-C4'-P energy: -23.639
tors. eta vs tors. theta energy: -43.879
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: 5
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -530.509586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.509586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.843208 (E_RNA)
where:
Base-Base interactions energy: -370.214
where: short stacking energy: -148.397
Base-Backbone interact. energy: -0.652
local terms energy: -159.977253
where:
bonds (distance) C4'-P energy: -26.503
bonds (distance) P-C4' energy: -28.345
flat angles C4'-P-C4' energy: -31.976
flat angles P-C4'-P energy: -26.131
tors. eta vs tors. theta energy: -47.022
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -516.810212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.810212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.230862 (E_RNA)
where:
Base-Base interactions energy: -365.652
where: short stacking energy: -147.058
Base-Backbone interact. energy: -0.013
local terms energy: -151.565663
where:
bonds (distance) C4'-P energy: -27.089
bonds (distance) P-C4' energy: -27.760
flat angles C4'-P-C4' energy: -28.995
flat angles P-C4'-P energy: -21.729
tors. eta vs tors. theta energy: -45.993
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: 1
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -500.274510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.274510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.639377 (E_RNA)
where:
Base-Base interactions energy: -350.866
where: short stacking energy: -133.326
Base-Backbone interact. energy: -0.458
local terms energy: -149.315650
where:
bonds (distance) C4'-P energy: -21.077
bonds (distance) P-C4' energy: -30.815
flat angles C4'-P-C4' energy: -30.596
flat angles P-C4'-P energy: -22.735
tors. eta vs tors. theta energy: -44.092
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: 280
Temperature: 1.200000
Total energy: -492.132119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.132119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.896202 (E_RNA)
where:
Base-Base interactions energy: -351.884
where: short stacking energy: -134.538
Base-Backbone interact. energy: -0.028
local terms energy: -140.983839
where:
bonds (distance) C4'-P energy: -19.837
bonds (distance) P-C4' energy: -25.833
flat angles C4'-P-C4' energy: -28.620
flat angles P-C4'-P energy: -23.440
tors. eta vs tors. theta energy: -43.254
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -491.165963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.165963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.779904 (E_RNA)
where:
Base-Base interactions energy: -353.246
where: short stacking energy: -134.278
Base-Backbone interact. energy: 0.238
local terms energy: -138.772559
where:
bonds (distance) C4'-P energy: -20.338
bonds (distance) P-C4' energy: -29.653
flat angles C4'-P-C4' energy: -29.155
flat angles P-C4'-P energy: -17.057
tors. eta vs tors. theta energy: -42.569
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -483.832371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.832371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.245744 (E_RNA)
where:
Base-Base interactions energy: -345.484
where: short stacking energy: -131.307
Base-Backbone interact. energy: -0.017
local terms energy: -139.430553
where:
bonds (distance) C4'-P energy: -15.149
bonds (distance) P-C4' energy: -32.236
flat angles C4'-P-C4' energy: -23.882
flat angles P-C4'-P energy: -21.374
tors. eta vs tors. theta energy: -46.789
Dist. restrs. and SS energy: 0.413 (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: 6
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -479.892240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.892240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.628333 (E_RNA)
where:
Base-Base interactions energy: -339.653
where: short stacking energy: -138.778
Base-Backbone interact. energy: -0.858
local terms energy: -140.117827
where:
bonds (distance) C4'-P energy: -18.753
bonds (distance) P-C4' energy: -25.250
flat angles C4'-P-C4' energy: -30.102
flat angles P-C4'-P energy: -24.012
tors. eta vs tors. theta energy: -42.000
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: 8
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -541.985148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.985148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.209048 (E_RNA)
where:
Base-Base interactions energy: -386.100
where: short stacking energy: -151.203
Base-Backbone interact. energy: -0.241
local terms energy: -160.441230
where:
bonds (distance) C4'-P energy: -27.705
bonds (distance) P-C4' energy: -29.172
flat angles C4'-P-C4' energy: -29.193
flat angles P-C4'-P energy: -23.771
tors. eta vs tors. theta energy: -50.601
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.573 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -541.282964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.282964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.741822 (E_RNA)
where:
Base-Base interactions energy: -385.915
where: short stacking energy: -149.863
Base-Backbone interact. energy: -0.171
local terms energy: -156.656197
where:
bonds (distance) C4'-P energy: -27.008
bonds (distance) P-C4' energy: -24.727
flat angles C4'-P-C4' energy: -35.435
flat angles P-C4'-P energy: -20.052
tors. eta vs tors. theta energy: -49.434
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -522.002296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.002296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.247771 (E_RNA)
where:
Base-Base interactions energy: -360.567
where: short stacking energy: -138.538
Base-Backbone interact. energy: -0.002
local terms energy: -161.678666
where:
bonds (distance) C4'-P energy: -29.240
bonds (distance) P-C4' energy: -30.624
flat angles C4'-P-C4' energy: -32.809
flat angles P-C4'-P energy: -19.778
tors. eta vs tors. theta energy: -49.228
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: 9
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -520.605588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.605588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.991872 (E_RNA)
where:
Base-Base interactions energy: -369.293
where: short stacking energy: -148.583
Base-Backbone interact. energy: 0.497
local terms energy: -153.266026
where:
bonds (distance) C4'-P energy: -22.690
bonds (distance) P-C4' energy: -32.709
flat angles C4'-P-C4' energy: -30.787
flat angles P-C4'-P energy: -23.360
tors. eta vs tors. theta energy: -43.720
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -527.464203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.464203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.263849 (E_RNA)
where:
Base-Base interactions energy: -383.017
where: short stacking energy: -150.057
Base-Backbone interact. energy: -0.005
local terms energy: -145.242037
where:
bonds (distance) C4'-P energy: -21.578
bonds (distance) P-C4' energy: -25.246
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -19.393
tors. eta vs tors. theta energy: -48.857
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: 6, replica: 1
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -504.284541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.284541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.705554 (E_RNA)
where:
Base-Base interactions energy: -360.362
where: short stacking energy: -142.603
Base-Backbone interact. energy: -0.009
local terms energy: -145.004607
where:
bonds (distance) C4'-P energy: -18.956
bonds (distance) P-C4' energy: -30.688
flat angles C4'-P-C4' energy: -30.224
flat angles P-C4'-P energy: -19.177
tors. eta vs tors. theta energy: -45.960
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -503.616111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.616111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.857805 (E_RNA)
where:
Base-Base interactions energy: -367.102
where: short stacking energy: -140.813
Base-Backbone interact. energy: -0.099
local terms energy: -136.656493
where:
bonds (distance) C4'-P energy: -24.760
bonds (distance) P-C4' energy: -24.981
flat angles C4'-P-C4' energy: -26.950
flat angles P-C4'-P energy: -16.171
tors. eta vs tors. theta energy: -43.794
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: 10
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -480.687377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.687377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.939219 (E_RNA)
where:
Base-Base interactions energy: -344.761
where: short stacking energy: -132.655
Base-Backbone interact. energy: -0.061
local terms energy: -139.520579
where:
bonds (distance) C4'-P energy: -24.246
bonds (distance) P-C4' energy: -18.887
flat angles C4'-P-C4' energy: -29.606
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -45.690
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.403 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -477.283612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.283612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.681038 (E_RNA)
where:
Base-Base interactions energy: -342.475
where: short stacking energy: -128.955
Base-Backbone interact. energy: 1.496
local terms energy: -136.702413
where:
bonds (distance) C4'-P energy: -24.202
bonds (distance) P-C4' energy: -21.685
flat angles C4'-P-C4' energy: -27.058
flat angles P-C4'-P energy: -19.902
tors. eta vs tors. theta energy: -43.856
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -471.313778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.313778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.654789 (E_RNA)
where:
Base-Base interactions energy: -342.033
where: short stacking energy: -130.253
Base-Backbone interact. energy: -0.142
local terms energy: -129.480114
where:
bonds (distance) C4'-P energy: -20.039
bonds (distance) P-C4' energy: -23.435
flat angles C4'-P-C4' energy: -24.935
flat angles P-C4'-P energy: -17.665
tors. eta vs tors. theta energy: -43.406
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: 1, replica: 2
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -546.675468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.675468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.969200 (E_RNA)
where:
Base-Base interactions energy: -387.755
where: short stacking energy: -158.717
Base-Backbone interact. energy: -0.049
local terms energy: -159.181645
where:
bonds (distance) C4'-P energy: -30.719
bonds (distance) P-C4' energy: -26.032
flat angles C4'-P-C4' energy: -31.013
flat angles P-C4'-P energy: -21.133
tors. eta vs tors. theta energy: -50.284
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -543.943110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.943110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.276257 (E_RNA)
where:
Base-Base interactions energy: -373.007
where: short stacking energy: -153.404
Base-Backbone interact. energy: -0.007
local terms energy: -171.446345
where:
bonds (distance) C4'-P energy: -31.650
bonds (distance) P-C4' energy: -32.588
flat angles C4'-P-C4' energy: -35.826
flat angles P-C4'-P energy: -23.097
tors. eta vs tors. theta energy: -48.284
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -531.709776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.709776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.391355 (E_RNA)
where:
Base-Base interactions energy: -375.816
where: short stacking energy: -148.588
Base-Backbone interact. energy: -0.001
local terms energy: -159.464371
where:
bonds (distance) C4'-P energy: -27.337
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -32.653
flat angles P-C4'-P energy: -20.783
tors. eta vs tors. theta energy: -49.510
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.889 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -518.435108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.435108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.598071 (E_RNA)
where:
Base-Base interactions energy: -365.447
where: short stacking energy: -142.145
Base-Backbone interact. energy: -0.010
local terms energy: -153.140808
where:
bonds (distance) C4'-P energy: -25.610
bonds (distance) P-C4' energy: -26.169
flat angles C4'-P-C4' energy: -30.699
flat angles P-C4'-P energy: -24.678
tors. eta vs tors. theta energy: -45.984
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -518.016004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.016004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.197372 (E_RNA)
where:
Base-Base interactions energy: -366.551
where: short stacking energy: -139.228
Base-Backbone interact. energy: -0.001
local terms energy: -151.645178
where:
bonds (distance) C4'-P energy: -27.262
bonds (distance) P-C4' energy: -29.111
flat angles C4'-P-C4' energy: -26.272
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -46.299
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -502.046527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.046527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.556131 (E_RNA)
where:
Base-Base interactions energy: -360.286
where: short stacking energy: -139.978
Base-Backbone interact. energy: 0.597
local terms energy: -142.867283
where:
bonds (distance) C4'-P energy: -27.841
bonds (distance) P-C4' energy: -21.348
flat angles C4'-P-C4' energy: -27.526
flat angles P-C4'-P energy: -22.491
tors. eta vs tors. theta energy: -43.661
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -488.079942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.079942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.642589 (E_RNA)
where:
Base-Base interactions energy: -344.087
where: short stacking energy: -138.741
Base-Backbone interact. energy: 0.027
local terms energy: -144.582283
where:
bonds (distance) C4'-P energy: -22.199
bonds (distance) P-C4' energy: -28.644
flat angles C4'-P-C4' energy: -27.175
flat angles P-C4'-P energy: -21.812
tors. eta vs tors. theta energy: -44.752
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -479.497400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.497400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.068763 (E_RNA)
where:
Base-Base interactions energy: -342.722
where: short stacking energy: -130.081
Base-Backbone interact. energy: -0.070
local terms energy: -137.277508
where:
bonds (distance) C4'-P energy: -20.712
bonds (distance) P-C4' energy: -19.600
flat angles C4'-P-C4' energy: -30.057
flat angles P-C4'-P energy: -22.037
tors. eta vs tors. theta energy: -44.871
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: 6
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -493.082585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.082585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.771125 (E_RNA)
where:
Base-Base interactions energy: -360.410
where: short stacking energy: -143.919
Base-Backbone interact. energy: -0.063
local terms energy: -133.297876
where:
bonds (distance) C4'-P energy: -15.482
bonds (distance) P-C4' energy: -22.217
flat angles C4'-P-C4' energy: -28.123
flat angles P-C4'-P energy: -21.958
tors. eta vs tors. theta energy: -45.518
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: 7
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -465.053252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.053252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.861883 (E_RNA)
where:
Base-Base interactions energy: -334.433
where: short stacking energy: -127.155
Base-Backbone interact. energy: -0.008
local terms energy: -131.421146
where:
bonds (distance) C4'-P energy: -20.296
bonds (distance) P-C4' energy: -22.899
flat angles C4'-P-C4' energy: -27.567
flat angles P-C4'-P energy: -16.571
tors. eta vs tors. theta energy: -44.087
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -549.734573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.734573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.865607 (E_RNA)
where:
Base-Base interactions energy: -384.633
where: short stacking energy: -147.122
Base-Backbone interact. energy: -0.407
local terms energy: -164.825168
where:
bonds (distance) C4'-P energy: -30.794
bonds (distance) P-C4' energy: -28.568
flat angles C4'-P-C4' energy: -32.511
flat angles P-C4'-P energy: -26.548
tors. eta vs tors. theta energy: -46.404
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: 9
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -533.880607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.880607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.356234 (E_RNA)
where:
Base-Base interactions energy: -376.117
where: short stacking energy: -149.203
Base-Backbone interact. energy: -0.001
local terms energy: -159.316381
where:
bonds (distance) C4'-P energy: -29.790
bonds (distance) P-C4' energy: -28.841
flat angles C4'-P-C4' energy: -27.904
flat angles P-C4'-P energy: -23.092
tors. eta vs tors. theta energy: -49.688
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -539.412555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.412555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.869295 (E_RNA)
where:
Base-Base interactions energy: -374.167
where: short stacking energy: -144.467
Base-Backbone interact. energy: -0.003
local terms energy: -166.275520
where:
bonds (distance) C4'-P energy: -32.154
bonds (distance) P-C4' energy: -26.182
flat angles C4'-P-C4' energy: -32.248
flat angles P-C4'-P energy: -24.550
tors. eta vs tors. theta energy: -51.142
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -519.128600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.128600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.502369 (E_RNA)
where:
Base-Base interactions energy: -373.592
where: short stacking energy: -143.231
Base-Backbone interact. energy: -0.001
local terms energy: -145.991527
where:
bonds (distance) C4'-P energy: -20.895
bonds (distance) P-C4' energy: -22.694
flat angles C4'-P-C4' energy: -32.623
flat angles P-C4'-P energy: -19.559
tors. eta vs tors. theta energy: -50.220
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -521.861844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.861844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.583478 (E_RNA)
where:
Base-Base interactions energy: -376.060
where: short stacking energy: -144.349
Base-Backbone interact. energy: -0.309
local terms energy: -146.215314
where:
bonds (distance) C4'-P energy: -21.482
bonds (distance) P-C4' energy: -25.677
flat angles C4'-P-C4' energy: -26.904
flat angles P-C4'-P energy: -23.285
tors. eta vs tors. theta energy: -48.867
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: 3
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -487.362603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.362603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.809440 (E_RNA)
where:
Base-Base interactions energy: -354.783
where: short stacking energy: -137.943
Base-Backbone interact. energy: -0.242
local terms energy: -132.784280
where:
bonds (distance) C4'-P energy: -16.997
bonds (distance) P-C4' energy: -26.540
flat angles C4'-P-C4' energy: -30.308
flat angles P-C4'-P energy: -17.905
tors. eta vs tors. theta energy: -41.033
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -501.541424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.541424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.765417 (E_RNA)
where:
Base-Base interactions energy: -346.415
where: short stacking energy: -134.686
Base-Backbone interact. energy: 0.395
local terms energy: -156.259312
where:
bonds (distance) C4'-P energy: -27.879
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -33.053
flat angles P-C4'-P energy: -21.812
tors. eta vs tors. theta energy: -45.265
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -477.716232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.716232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.977995 (E_RNA)
where:
Base-Base interactions energy: -350.450
where: short stacking energy: -136.146
Base-Backbone interact. energy: -0.056
local terms energy: -127.472799
where:
bonds (distance) C4'-P energy: -14.658
bonds (distance) P-C4' energy: -16.774
flat angles C4'-P-C4' energy: -29.322
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -43.636
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -460.601609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.601609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.296488 (E_RNA)
where:
Base-Base interactions energy: -335.556
where: short stacking energy: -131.979
Base-Backbone interact. energy: 2.092
local terms energy: -128.702329
where:
bonds (distance) C4'-P energy: -17.617
bonds (distance) P-C4' energy: -19.046
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -18.534
tors. eta vs tors. theta energy: -43.202
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -461.203195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.203195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.941520 (E_RNA)
where:
Base-Base interactions energy: -331.283
where: short stacking energy: -126.379
Base-Backbone interact. energy: -0.040
local terms energy: -130.618909
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -17.807
flat angles C4'-P-C4' energy: -24.446
flat angles P-C4'-P energy: -17.292
tors. eta vs tors. theta energy: -43.691
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: 9
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -534.384708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.384708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.742046 (E_RNA)
where:
Base-Base interactions energy: -375.081
where: short stacking energy: -145.905
Base-Backbone interact. energy: -0.155
local terms energy: -159.505945
where:
bonds (distance) C4'-P energy: -24.129
bonds (distance) P-C4' energy: -29.773
flat angles C4'-P-C4' energy: -30.834
flat angles P-C4'-P energy: -26.824
tors. eta vs tors. theta energy: -47.946
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: 2
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -535.890511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.890511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.457414 (E_RNA)
where:
Base-Base interactions energy: -378.025
where: short stacking energy: -140.659
Base-Backbone interact. energy: -0.046
local terms energy: -158.386697
where:
bonds (distance) C4'-P energy: -29.274
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -31.165
flat angles P-C4'-P energy: -23.333
tors. eta vs tors. theta energy: -46.332
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: 3, replica: 4
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -530.525992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.525992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.411894 (E_RNA)
where:
Base-Base interactions energy: -374.469
where: short stacking energy: -143.218
Base-Backbone interact. energy: -0.019
local terms energy: -156.924292
where:
bonds (distance) C4'-P energy: -30.015
bonds (distance) P-C4' energy: -25.712
flat angles C4'-P-C4' energy: -30.676
flat angles P-C4'-P energy: -22.304
tors. eta vs tors. theta energy: -48.217
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -527.942186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.942186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.241327 (E_RNA)
where:
Base-Base interactions energy: -372.806
where: short stacking energy: -142.968
Base-Backbone interact. energy: -0.001
local terms energy: -155.434110
where:
bonds (distance) C4'-P energy: -28.284
bonds (distance) P-C4' energy: -31.052
flat angles C4'-P-C4' energy: -24.057
flat angles P-C4'-P energy: -23.288
tors. eta vs tors. theta energy: -48.753
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: 5, replica: 5
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -522.774155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.774155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.229553 (E_RNA)
where:
Base-Base interactions energy: -364.466
where: short stacking energy: -137.186
Base-Backbone interact. energy: -0.583
local terms energy: -158.813720
where:
bonds (distance) C4'-P energy: -26.856
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -31.341
flat angles P-C4'-P energy: -21.881
tors. eta vs tors. theta energy: -49.350
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -494.987294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.987294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.509091 (E_RNA)
where:
Base-Base interactions energy: -349.537
where: short stacking energy: -128.683
Base-Backbone interact. energy: -0.036
local terms energy: -145.936211
where:
bonds (distance) C4'-P energy: -24.268
bonds (distance) P-C4' energy: -25.470
flat angles C4'-P-C4' energy: -30.186
flat angles P-C4'-P energy: -22.483
tors. eta vs tors. theta energy: -43.528
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -498.900813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.900813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.608476 (E_RNA)
where:
Base-Base interactions energy: -357.385
where: short stacking energy: -138.598
Base-Backbone interact. energy: -0.001
local terms energy: -142.222428
where:
bonds (distance) C4'-P energy: -21.507
bonds (distance) P-C4' energy: -20.462
flat angles C4'-P-C4' energy: -31.933
flat angles P-C4'-P energy: -21.163
tors. eta vs tors. theta energy: -47.157
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: 284
Temperature: 1.250000
Total energy: -478.021334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.021334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.783489 (E_RNA)
where:
Base-Base interactions energy: -352.486
where: short stacking energy: -134.266
Base-Backbone interact. energy: -0.206
local terms energy: -126.208467
where:
bonds (distance) C4'-P energy: -19.088
bonds (distance) P-C4' energy: -25.893
flat angles C4'-P-C4' energy: -23.051
flat angles P-C4'-P energy: -17.776
tors. eta vs tors. theta energy: -40.401
Dist. restrs. and SS energy: 0.762 (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: 7
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -473.018194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.018194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.708397 (E_RNA)
where:
Base-Base interactions energy: -338.635
where: short stacking energy: -123.431
Base-Backbone interact. energy: -0.004
local terms energy: -135.070173
where:
bonds (distance) C4'-P energy: -23.439
bonds (distance) P-C4' energy: -19.677
flat angles C4'-P-C4' energy: -28.438
flat angles P-C4'-P energy: -20.910
tors. eta vs tors. theta energy: -42.606
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -434.016599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.016599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.180629 (E_RNA)
where:
Base-Base interactions energy: -304.416
where: short stacking energy: -107.513
Base-Backbone interact. energy: -0.340
local terms energy: -130.423901
where:
bonds (distance) C4'-P energy: -25.146
bonds (distance) P-C4' energy: -27.989
flat angles C4'-P-C4' energy: -27.942
flat angles P-C4'-P energy: -14.349
tors. eta vs tors. theta energy: -34.998
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -545.640624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.640624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.832551 (E_RNA)
where:
Base-Base interactions energy: -391.352
where: short stacking energy: -154.384
Base-Backbone interact. energy: -0.010
local terms energy: -155.394491
where:
bonds (distance) C4'-P energy: -24.364
bonds (distance) P-C4' energy: -27.285
flat angles C4'-P-C4' energy: -33.296
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -45.979
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -546.496405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.496405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.917297 (E_RNA)
where:
Base-Base interactions energy: -381.408
where: short stacking energy: -152.010
Base-Backbone interact. energy: -0.000
local terms energy: -165.509094
where:
bonds (distance) C4'-P energy: -28.657
bonds (distance) P-C4' energy: -25.193
flat angles C4'-P-C4' energy: -37.165
flat angles P-C4'-P energy: -24.194
tors. eta vs tors. theta energy: -50.300
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: 3, replica: 4
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -541.616682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.616682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.980419 (E_RNA)
where:
Base-Base interactions energy: -377.017
where: short stacking energy: -151.488
Base-Backbone interact. energy: -0.042
local terms energy: -164.921440
where:
bonds (distance) C4'-P energy: -30.160
bonds (distance) P-C4' energy: -31.038
flat angles C4'-P-C4' energy: -27.810
flat angles P-C4'-P energy: -25.489
tors. eta vs tors. theta energy: -50.425
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -523.995451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.995451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.688820 (E_RNA)
where:
Base-Base interactions energy: -379.057
where: short stacking energy: -138.416
Base-Backbone interact. energy: -0.005
local terms energy: -146.835824
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -18.049
flat angles C4'-P-C4' energy: -31.688
flat angles P-C4'-P energy: -21.902
tors. eta vs tors. theta energy: -47.773
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -513.366433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.366433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.692434 (E_RNA)
where:
Base-Base interactions energy: -367.665
where: short stacking energy: -142.385
Base-Backbone interact. energy: -0.053
local terms energy: -145.973832
where:
bonds (distance) C4'-P energy: -24.802
bonds (distance) P-C4' energy: -26.547
flat angles C4'-P-C4' energy: -25.866
flat angles P-C4'-P energy: -25.103
tors. eta vs tors. theta energy: -43.655
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -525.557295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.557295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.967786 (E_RNA)
where:
Base-Base interactions energy: -375.679
where: short stacking energy: -137.098
Base-Backbone interact. energy: -0.282
local terms energy: -150.006694
where:
bonds (distance) C4'-P energy: -25.825
bonds (distance) P-C4' energy: -27.052
flat angles C4'-P-C4' energy: -28.599
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -44.240
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: 7, replica: 3
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -495.144056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.144056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.506562 (E_RNA)
where:
Base-Base interactions energy: -357.383
where: short stacking energy: -132.535
Base-Backbone interact. energy: 1.383
local terms energy: -139.506457
where:
bonds (distance) C4'-P energy: -19.540
bonds (distance) P-C4' energy: -27.086
flat angles C4'-P-C4' energy: -27.351
flat angles P-C4'-P energy: -21.121
tors. eta vs tors. theta energy: -44.408
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -473.278339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.278339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.622093 (E_RNA)
where:
Base-Base interactions energy: -352.591
where: short stacking energy: -135.647
Base-Backbone interact. energy: -0.135
local terms energy: -120.895445
where:
bonds (distance) C4'-P energy: -17.220
bonds (distance) P-C4' energy: -22.194
flat angles C4'-P-C4' energy: -21.697
flat angles P-C4'-P energy: -19.453
tors. eta vs tors. theta energy: -40.333
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: 1
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -485.268340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.268340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.888895 (E_RNA)
where:
Base-Base interactions energy: -350.052
where: short stacking energy: -134.680
Base-Backbone interact. energy: -0.005
local terms energy: -136.555467
where:
bonds (distance) C4'-P energy: -21.338
bonds (distance) P-C4' energy: -23.481
flat angles C4'-P-C4' energy: -25.915
flat angles P-C4'-P energy: -21.132
tors. eta vs tors. theta energy: -44.689
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -440.494120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.494120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.096839 (E_RNA)
where:
Base-Base interactions energy: -322.065
where: short stacking energy: -122.068
Base-Backbone interact. energy: -0.037
local terms energy: -118.995356
where:
bonds (distance) C4'-P energy: -24.240
bonds (distance) P-C4' energy: -27.617
flat angles C4'-P-C4' energy: -14.952
flat angles P-C4'-P energy: -12.790
tors. eta vs tors. theta energy: -39.398
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: 2
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -548.939239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.939239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.045698 (E_RNA)
where:
Base-Base interactions energy: -387.851
where: short stacking energy: -147.394
Base-Backbone interact. energy: -0.006
local terms energy: -161.188355
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -27.061
flat angles C4'-P-C4' energy: -32.771
flat angles P-C4'-P energy: -27.267
tors. eta vs tors. theta energy: -48.234
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: 9
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -535.356694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.356694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.663978 (E_RNA)
where:
Base-Base interactions energy: -382.146
where: short stacking energy: -145.759
Base-Backbone interact. energy: -0.312
local terms energy: -155.205442
where:
bonds (distance) C4'-P energy: -23.684
bonds (distance) P-C4' energy: -26.363
flat angles C4'-P-C4' energy: -31.518
flat angles P-C4'-P energy: -24.181
tors. eta vs tors. theta energy: -49.460
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: 3, replica: 4
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -536.817369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.817369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.141014 (E_RNA)
where:
Base-Base interactions energy: -383.571
where: short stacking energy: -150.962
Base-Backbone interact. energy: -0.002
local terms energy: -153.568250
where:
bonds (distance) C4'-P energy: -23.598
bonds (distance) P-C4' energy: -27.839
flat angles C4'-P-C4' energy: -31.844
flat angles P-C4'-P energy: -20.603
tors. eta vs tors. theta energy: -49.685
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: 5
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -523.249354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.249354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.976056 (E_RNA)
where:
Base-Base interactions energy: -377.698
where: short stacking energy: -146.972
Base-Backbone interact. energy: 2.098
local terms energy: -148.720581
where:
bonds (distance) C4'-P energy: -26.452
bonds (distance) P-C4' energy: -27.796
flat angles C4'-P-C4' energy: -30.031
flat angles P-C4'-P energy: -19.308
tors. eta vs tors. theta energy: -45.135
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -509.031914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.031914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.527250 (E_RNA)
where:
Base-Base interactions energy: -359.309
where: short stacking energy: -141.824
Base-Backbone interact. energy: -0.335
local terms energy: -149.882332
where:
bonds (distance) C4'-P energy: -25.634
bonds (distance) P-C4' energy: -30.377
flat angles C4'-P-C4' energy: -30.494
flat angles P-C4'-P energy: -15.820
tors. eta vs tors. theta energy: -47.558
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: 6, replica: 8
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -505.631940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.631940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.847846 (E_RNA)
where:
Base-Base interactions energy: -371.798
where: short stacking energy: -148.259
Base-Backbone interact. energy: -0.620
local terms energy: -133.430035
where:
bonds (distance) C4'-P energy: -24.091
bonds (distance) P-C4' energy: -19.511
flat angles C4'-P-C4' energy: -25.121
flat angles P-C4'-P energy: -18.181
tors. eta vs tors. theta energy: -46.527
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: 7, replica: 3
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -502.953967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.953967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.287575 (E_RNA)
where:
Base-Base interactions energy: -357.760
where: short stacking energy: -137.177
Base-Backbone interact. energy: -0.002
local terms energy: -146.524986
where:
bonds (distance) C4'-P energy: -31.078
bonds (distance) P-C4' energy: -26.813
flat angles C4'-P-C4' energy: -23.978
flat angles P-C4'-P energy: -20.528
tors. eta vs tors. theta energy: -44.128
Dist. restrs. and SS energy: 1.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -469.369398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.369398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.222495 (E_RNA)
where:
Base-Base interactions energy: -340.635
where: short stacking energy: -128.504
Base-Backbone interact. energy: -0.025
local terms energy: -129.707480
where:
bonds (distance) C4'-P energy: -26.176
bonds (distance) P-C4' energy: -18.493
flat angles C4'-P-C4' energy: -28.935
flat angles P-C4'-P energy: -15.475
tors. eta vs tors. theta energy: -40.629
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -468.685214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.685214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.667936 (E_RNA)
where:
Base-Base interactions energy: -341.876
where: short stacking energy: -127.114
Base-Backbone interact. energy: 2.290
local terms energy: -130.683762
where:
bonds (distance) C4'-P energy: -19.634
bonds (distance) P-C4' energy: -30.534
flat angles C4'-P-C4' energy: -25.225
flat angles P-C4'-P energy: -15.466
tors. eta vs tors. theta energy: -39.825
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -474.417587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.417587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.477110 (E_RNA)
where:
Base-Base interactions energy: -348.106
where: short stacking energy: -136.480
Base-Backbone interact. energy: -0.003
local terms energy: -127.368407
where:
bonds (distance) C4'-P energy: -16.594
bonds (distance) P-C4' energy: -17.986
flat angles C4'-P-C4' energy: -33.431
flat angles P-C4'-P energy: -16.107
tors. eta vs tors. theta energy: -43.251
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: 2
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -548.098481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.098481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.367792 (E_RNA)
where:
Base-Base interactions energy: -388.039
where: short stacking energy: -153.737
Base-Backbone interact. energy: -0.001
local terms energy: -160.327923
where:
bonds (distance) C4'-P energy: -26.024
bonds (distance) P-C4' energy: -27.591
flat angles C4'-P-C4' energy: -32.045
flat angles P-C4'-P energy: -24.924
tors. eta vs tors. theta energy: -49.744
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -545.326223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.326223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.992687 (E_RNA)
where:
Base-Base interactions energy: -383.144
where: short stacking energy: -151.675
Base-Backbone interact. energy: -0.003
local terms energy: -162.845142
where:
bonds (distance) C4'-P energy: -25.830
bonds (distance) P-C4' energy: -29.530
flat angles C4'-P-C4' energy: -33.754
flat angles P-C4'-P energy: -25.500
tors. eta vs tors. theta energy: -48.231
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: 3, replica: 4
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -528.629073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.629073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.862038 (E_RNA)
where:
Base-Base interactions energy: -375.386
where: short stacking energy: -148.231
Base-Backbone interact. energy: -0.002
local terms energy: -153.473434
where:
bonds (distance) C4'-P energy: -25.982
bonds (distance) P-C4' energy: -29.262
flat angles C4'-P-C4' energy: -32.109
flat angles P-C4'-P energy: -18.737
tors. eta vs tors. theta energy: -47.383
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -529.572174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.572174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.067288 (E_RNA)
where:
Base-Base interactions energy: -376.728
where: short stacking energy: -146.424
Base-Backbone interact. energy: -0.001
local terms energy: -153.338218
where:
bonds (distance) C4'-P energy: -24.674
bonds (distance) P-C4' energy: -21.650
flat angles C4'-P-C4' energy: -32.985
flat angles P-C4'-P energy: -26.917
tors. eta vs tors. theta energy: -47.112
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -512.064337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.064337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.387559 (E_RNA)
where:
Base-Base interactions energy: -356.257
where: short stacking energy: -139.369
Base-Backbone interact. energy: -0.002
local terms energy: -156.128777
where:
bonds (distance) C4'-P energy: -30.441
bonds (distance) P-C4' energy: -30.372
flat angles C4'-P-C4' energy: -33.103
flat angles P-C4'-P energy: -17.759
tors. eta vs tors. theta energy: -44.453
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -513.871850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.871850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.120288 (E_RNA)
where:
Base-Base interactions energy: -360.803
where: short stacking energy: -138.842
Base-Backbone interact. energy: -0.046
local terms energy: -153.270801
where:
bonds (distance) C4'-P energy: -27.740
bonds (distance) P-C4' energy: -27.941
flat angles C4'-P-C4' energy: -31.064
flat angles P-C4'-P energy: -19.278
tors. eta vs tors. theta energy: -47.248
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: 8
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -507.395517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.395517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.083354 (E_RNA)
where:
Base-Base interactions energy: -365.886
where: short stacking energy: -149.637
Base-Backbone interact. energy: -0.486
local terms energy: -143.715354
where:
bonds (distance) C4'-P energy: -18.251
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -29.853
flat angles P-C4'-P energy: -21.862
tors. eta vs tors. theta energy: -46.995
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -491.870223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.870223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.120917 (E_RNA)
where:
Base-Base interactions energy: -357.484
where: short stacking energy: -134.700
Base-Backbone interact. energy: -0.196
local terms energy: -135.505970
where:
bonds (distance) C4'-P energy: -20.757
bonds (distance) P-C4' energy: -22.840
flat angles C4'-P-C4' energy: -24.663
flat angles P-C4'-P energy: -20.867
tors. eta vs tors. theta energy: -46.378
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -485.099002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.099002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.832898 (E_RNA)
where:
Base-Base interactions energy: -352.038
where: short stacking energy: -141.758
Base-Backbone interact. energy: -0.606
local terms energy: -133.189171
where:
bonds (distance) C4'-P energy: -21.914
bonds (distance) P-C4' energy: -25.245
flat angles C4'-P-C4' energy: -27.383
flat angles P-C4'-P energy: -14.751
tors. eta vs tors. theta energy: -43.896
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -487.368784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.368784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.665811 (E_RNA)
where:
Base-Base interactions energy: -343.288
where: short stacking energy: -133.857
Base-Backbone interact. energy: -0.609
local terms energy: -144.768085
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -24.421
flat angles C4'-P-C4' energy: -25.429
flat angles P-C4'-P energy: -21.440
tors. eta vs tors. theta energy: -45.265
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -546.989952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.989952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.070593 (E_RNA)
where:
Base-Base interactions energy: -390.869
where: short stacking energy: -158.713
Base-Backbone interact. energy: -0.002
local terms energy: -156.236451
where:
bonds (distance) C4'-P energy: -29.879
bonds (distance) P-C4' energy: -24.069
flat angles C4'-P-C4' energy: -32.595
flat angles P-C4'-P energy: -23.182
tors. eta vs tors. theta energy: -46.511
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -539.176282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.176282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.330411 (E_RNA)
where:
Base-Base interactions energy: -380.897
where: short stacking energy: -147.537
Base-Backbone interact. energy: -0.003
local terms energy: -158.430260
where:
bonds (distance) C4'-P energy: -27.684
bonds (distance) P-C4' energy: -27.974
flat angles C4'-P-C4' energy: -30.199
flat angles P-C4'-P energy: -25.615
tors. eta vs tors. theta energy: -46.958
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -529.461988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.461988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.011464 (E_RNA)
where:
Base-Base interactions energy: -376.605
where: short stacking energy: -142.966
Base-Backbone interact. energy: -0.050
local terms energy: -157.786132
where:
bonds (distance) C4'-P energy: -24.380
bonds (distance) P-C4' energy: -32.891
flat angles C4'-P-C4' energy: -29.772
flat angles P-C4'-P energy: -22.689
tors. eta vs tors. theta energy: -48.054
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.429 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -526.508189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.508189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.749549 (E_RNA)
where:
Base-Base interactions energy: -376.475
where: short stacking energy: -146.269
Base-Backbone interact. energy: -0.244
local terms energy: -150.030011
where:
bonds (distance) C4'-P energy: -29.037
bonds (distance) P-C4' energy: -20.223
flat angles C4'-P-C4' energy: -30.939
flat angles P-C4'-P energy: -22.838
tors. eta vs tors. theta energy: -46.993
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: 3
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -514.220029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.220029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.679493 (E_RNA)
where:
Base-Base interactions energy: -372.325
where: short stacking energy: -143.938
Base-Backbone interact. energy: -0.001
local terms energy: -142.353834
where:
bonds (distance) C4'-P energy: -25.632
bonds (distance) P-C4' energy: -17.381
flat angles C4'-P-C4' energy: -33.098
flat angles P-C4'-P energy: -19.918
tors. eta vs tors. theta energy: -46.325
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: 6
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -506.474434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.474434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.925834 (E_RNA)
where:
Base-Base interactions energy: -354.785
where: short stacking energy: -140.419
Base-Backbone interact. energy: -0.004
local terms energy: -152.198408
where:
bonds (distance) C4'-P energy: -25.908
bonds (distance) P-C4' energy: -30.999
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -20.011
tors. eta vs tors. theta energy: -46.045
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -498.683658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.683658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.005078 (E_RNA)
where:
Base-Base interactions energy: -354.402
where: short stacking energy: -138.770
Base-Backbone interact. energy: -0.003
local terms energy: -144.600278
where:
bonds (distance) C4'-P energy: -23.734
bonds (distance) P-C4' energy: -21.653
flat angles C4'-P-C4' energy: -29.923
flat angles P-C4'-P energy: -21.056
tors. eta vs tors. theta energy: -48.234
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: 8
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -485.715997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.715997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.849237 (E_RNA)
where:
Base-Base interactions energy: -352.537
where: short stacking energy: -130.034
Base-Backbone interact. energy: -0.101
local terms energy: -133.654202
where:
bonds (distance) C4'-P energy: -14.408
bonds (distance) P-C4' energy: -27.328
flat angles C4'-P-C4' energy: -28.498
flat angles P-C4'-P energy: -18.642
tors. eta vs tors. theta energy: -44.777
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -477.110952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.110952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.348995 (E_RNA)
where:
Base-Base interactions energy: -348.770
where: short stacking energy: -129.639
Base-Backbone interact. energy: -0.009
local terms energy: -128.570574
where:
bonds (distance) C4'-P energy: -21.480
bonds (distance) P-C4' energy: -16.191
flat angles C4'-P-C4' energy: -26.660
flat angles P-C4'-P energy: -20.076
tors. eta vs tors. theta energy: -44.165
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: 7
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -473.496899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.496899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.122498 (E_RNA)
where:
Base-Base interactions energy: -354.097
where: short stacking energy: -137.978
Base-Backbone interact. energy: -0.181
local terms energy: -119.844300
where:
bonds (distance) C4'-P energy: -16.769
bonds (distance) P-C4' energy: -21.499
flat angles C4'-P-C4' energy: -16.047
flat angles P-C4'-P energy: -18.686
tors. eta vs tors. theta energy: -46.844
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -541.889125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.889125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.561025 (E_RNA)
where:
Base-Base interactions energy: -387.430
where: short stacking energy: -150.023
Base-Backbone interact. energy: -0.123
local terms energy: -155.008740
where:
bonds (distance) C4'-P energy: -25.006
bonds (distance) P-C4' energy: -27.329
flat angles C4'-P-C4' energy: -31.463
flat angles P-C4'-P energy: -22.461
tors. eta vs tors. theta energy: -48.749
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: 2, replica: 5
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -541.916251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.916251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.263287 (E_RNA)
where:
Base-Base interactions energy: -390.497
where: short stacking energy: -154.914
Base-Backbone interact. energy: -0.290
local terms energy: -151.967206
where:
bonds (distance) C4'-P energy: -18.796
bonds (distance) P-C4' energy: -28.974
flat angles C4'-P-C4' energy: -30.613
flat angles P-C4'-P energy: -25.695
tors. eta vs tors. theta energy: -47.890
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -535.980672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.980672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.105389 (E_RNA)
where:
Base-Base interactions energy: -377.008
where: short stacking energy: -149.674
Base-Backbone interact. energy: -0.005
local terms energy: -159.092370
where:
bonds (distance) C4'-P energy: -27.667
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -25.137
tors. eta vs tors. theta energy: -47.793
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: 289
Temperature: 1.050000
Total energy: -528.293397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.293397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.458465 (E_RNA)
where:
Base-Base interactions energy: -375.885
where: short stacking energy: -149.944
Base-Backbone interact. energy: -0.001
local terms energy: -152.573164
where:
bonds (distance) C4'-P energy: -22.247
bonds (distance) P-C4' energy: -29.829
flat angles C4'-P-C4' energy: -29.582
flat angles P-C4'-P energy: -22.593
tors. eta vs tors. theta energy: -48.322
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -514.449144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.449144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.014006 (E_RNA)
where:
Base-Base interactions energy: -359.546
where: short stacking energy: -141.137
Base-Backbone interact. energy: -0.010
local terms energy: -155.458013
where:
bonds (distance) C4'-P energy: -27.173
bonds (distance) P-C4' energy: -28.915
flat angles C4'-P-C4' energy: -29.910
flat angles P-C4'-P energy: -22.328
tors. eta vs tors. theta energy: -47.133
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -515.012737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.012737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.129846 (E_RNA)
where:
Base-Base interactions energy: -369.254
where: short stacking energy: -135.834
Base-Backbone interact. energy: 0.196
local terms energy: -146.071670
where:
bonds (distance) C4'-P energy: -25.554
bonds (distance) P-C4' energy: -27.739
flat angles C4'-P-C4' energy: -27.131
flat angles P-C4'-P energy: -20.208
tors. eta vs tors. theta energy: -45.440
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: 6
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -511.678977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.678977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.288349 (E_RNA)
where:
Base-Base interactions energy: -360.929
where: short stacking energy: -140.866
Base-Backbone interact. energy: 0.908
local terms energy: -152.267332
where:
bonds (distance) C4'-P energy: -19.528
bonds (distance) P-C4' energy: -31.400
flat angles C4'-P-C4' energy: -29.323
flat angles P-C4'-P energy: -22.509
tors. eta vs tors. theta energy: -49.507
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: 8, replica: 1
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -500.004508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.004508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.243332 (E_RNA)
where:
Base-Base interactions energy: -360.246
where: short stacking energy: -142.004
Base-Backbone interact. energy: -0.109
local terms energy: -139.888199
where:
bonds (distance) C4'-P energy: -27.045
bonds (distance) P-C4' energy: -21.487
flat angles C4'-P-C4' energy: -26.876
flat angles P-C4'-P energy: -18.098
tors. eta vs tors. theta energy: -46.383
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -479.150221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.150221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.445446 (E_RNA)
where:
Base-Base interactions energy: -350.819
where: short stacking energy: -135.354
Base-Backbone interact. energy: 0.532
local terms energy: -129.157668
where:
bonds (distance) C4'-P energy: -16.631
bonds (distance) P-C4' energy: -23.008
flat angles C4'-P-C4' energy: -23.533
flat angles P-C4'-P energy: -20.696
tors. eta vs tors. theta energy: -45.290
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -476.536352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.536352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.947032 (E_RNA)
where:
Base-Base interactions energy: -348.381
where: short stacking energy: -130.863
Base-Backbone interact. energy: -0.401
local terms energy: -128.164365
where:
bonds (distance) C4'-P energy: -24.414
bonds (distance) P-C4' energy: -21.779
flat angles C4'-P-C4' energy: -27.021
flat angles P-C4'-P energy: -10.668
tors. eta vs tors. theta energy: -44.282
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: 1, replica: 9
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -541.500470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.500470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.822439 (E_RNA)
where:
Base-Base interactions energy: -387.187
where: short stacking energy: -152.730
Base-Backbone interact. energy: -0.018
local terms energy: -154.617252
where:
bonds (distance) C4'-P energy: -29.435
bonds (distance) P-C4' energy: -23.872
flat angles C4'-P-C4' energy: -31.488
flat angles P-C4'-P energy: -19.164
tors. eta vs tors. theta energy: -50.659
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -524.432820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.432820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.242041 (E_RNA)
where:
Base-Base interactions energy: -370.216
where: short stacking energy: -146.709
Base-Backbone interact. energy: -0.003
local terms energy: -155.023133
where:
bonds (distance) C4'-P energy: -29.175
bonds (distance) P-C4' energy: -26.965
flat angles C4'-P-C4' energy: -29.292
flat angles P-C4'-P energy: -24.953
tors. eta vs tors. theta energy: -44.638
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: 3, replica: 4
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -532.764040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.764040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.223922 (E_RNA)
where:
Base-Base interactions energy: -383.115
where: short stacking energy: -149.005
Base-Backbone interact. energy: -0.076
local terms energy: -151.032811
where:
bonds (distance) C4'-P energy: -23.479
bonds (distance) P-C4' energy: -30.848
flat angles C4'-P-C4' energy: -31.139
flat angles P-C4'-P energy: -21.877
tors. eta vs tors. theta energy: -43.691
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -538.600370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.600370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.714681 (E_RNA)
where:
Base-Base interactions energy: -379.713
where: short stacking energy: -151.032
Base-Backbone interact. energy: -0.003
local terms energy: -158.999074
where:
bonds (distance) C4'-P energy: -25.956
bonds (distance) P-C4' energy: -21.999
flat angles C4'-P-C4' energy: -34.515
flat angles P-C4'-P energy: -28.666
tors. eta vs tors. theta energy: -47.863
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: 290
Temperature: 1.100000
Total energy: -514.839485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.839485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.204133 (E_RNA)
where:
Base-Base interactions energy: -371.069
where: short stacking energy: -153.777
Base-Backbone interact. energy: -0.238
local terms energy: -144.974525
where:
bonds (distance) C4'-P energy: -22.206
bonds (distance) P-C4' energy: -24.756
flat angles C4'-P-C4' energy: -29.843
flat angles P-C4'-P energy: -20.552
tors. eta vs tors. theta energy: -47.617
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -513.187640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.187640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.657337 (E_RNA)
where:
Base-Base interactions energy: -362.235
where: short stacking energy: -139.217
Base-Backbone interact. energy: -0.002
local terms energy: -151.420214
where:
bonds (distance) C4'-P energy: -27.743
bonds (distance) P-C4' energy: -23.469
flat angles C4'-P-C4' energy: -31.374
flat angles P-C4'-P energy: -21.084
tors. eta vs tors. theta energy: -47.750
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -498.712821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.712821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.970782 (E_RNA)
where:
Base-Base interactions energy: -353.589
where: short stacking energy: -134.950
Base-Backbone interact. energy: -0.028
local terms energy: -145.353915
where:
bonds (distance) C4'-P energy: -29.703
bonds (distance) P-C4' energy: -31.428
flat angles C4'-P-C4' energy: -29.170
flat angles P-C4'-P energy: -11.769
tors. eta vs tors. theta energy: -43.284
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: 6
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -483.243497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.243497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.922534 (E_RNA)
where:
Base-Base interactions energy: -358.032
where: short stacking energy: -139.235
Base-Backbone interact. energy: -0.065
local terms energy: -127.098301
where:
bonds (distance) C4'-P energy: -21.289
bonds (distance) P-C4' energy: -16.706
flat angles C4'-P-C4' energy: -23.827
flat angles P-C4'-P energy: -23.577
tors. eta vs tors. theta energy: -41.699
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -491.471328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.471328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.335054 (E_RNA)
where:
Base-Base interactions energy: -348.026
where: short stacking energy: -130.581
Base-Backbone interact. energy: -0.128
local terms energy: -144.180905
where:
bonds (distance) C4'-P energy: -20.837
bonds (distance) P-C4' energy: -23.822
flat angles C4'-P-C4' energy: -31.764
flat angles P-C4'-P energy: -23.008
tors. eta vs tors. theta energy: -44.749
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: 10, replica: 8
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -478.978371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.978371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.234874 (E_RNA)
where:
Base-Base interactions energy: -344.016
where: short stacking energy: -134.605
Base-Backbone interact. energy: -0.014
local terms energy: -142.170904
where:
bonds (distance) C4'-P energy: -23.750
bonds (distance) P-C4' energy: -21.798
flat angles C4'-P-C4' energy: -30.289
flat angles P-C4'-P energy: -21.751
tors. eta vs tors. theta energy: -44.582
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.966 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -545.013301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.013301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.135383 (E_RNA)
where:
Base-Base interactions energy: -384.784
where: short stacking energy: -151.681
Base-Backbone interact. energy: -0.280
local terms energy: -160.071532
where:
bonds (distance) C4'-P energy: -27.754
bonds (distance) P-C4' energy: -28.482
flat angles C4'-P-C4' energy: -31.766
flat angles P-C4'-P energy: -25.191
tors. eta vs tors. theta energy: -46.878
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: 4
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -541.768413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.768413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.929860 (E_RNA)
where:
Base-Base interactions energy: -382.482
where: short stacking energy: -149.574
Base-Backbone interact. energy: -0.003
local terms energy: -159.445155
where:
bonds (distance) C4'-P energy: -21.680
bonds (distance) P-C4' energy: -32.217
flat angles C4'-P-C4' energy: -33.466
flat angles P-C4'-P energy: -24.269
tors. eta vs tors. theta energy: -47.813
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -529.255852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.255852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.486185 (E_RNA)
where:
Base-Base interactions energy: -379.896
where: short stacking energy: -150.268
Base-Backbone interact. energy: 1.012
local terms energy: -150.601531
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -27.556
flat angles C4'-P-C4' energy: -30.647
flat angles P-C4'-P energy: -22.737
tors. eta vs tors. theta energy: -44.196
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -513.628111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.628111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.916682 (E_RNA)
where:
Base-Base interactions energy: -370.552
where: short stacking energy: -146.061
Base-Backbone interact. energy: -0.023
local terms energy: -143.459987
where:
bonds (distance) C4'-P energy: -21.973
bonds (distance) P-C4' energy: -25.639
flat angles C4'-P-C4' energy: -28.513
flat angles P-C4'-P energy: -21.831
tors. eta vs tors. theta energy: -45.503
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -524.317628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.317628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.564510 (E_RNA)
where:
Base-Base interactions energy: -376.493
where: short stacking energy: -155.697
Base-Backbone interact. energy: -0.135
local terms energy: -147.936850
where:
bonds (distance) C4'-P energy: -22.002
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -28.588
flat angles P-C4'-P energy: -20.563
tors. eta vs tors. theta energy: -49.798
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: 3
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -502.812401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.812401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.928025 (E_RNA)
where:
Base-Base interactions energy: -359.740
where: short stacking energy: -133.500
Base-Backbone interact. energy: -0.002
local terms energy: -143.185960
where:
bonds (distance) C4'-P energy: -23.743
bonds (distance) P-C4' energy: -26.766
flat angles C4'-P-C4' energy: -27.834
flat angles P-C4'-P energy: -16.703
tors. eta vs tors. theta energy: -48.140
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -498.833737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.833737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.066749 (E_RNA)
where:
Base-Base interactions energy: -363.797
where: short stacking energy: -137.375
Base-Backbone interact. energy: -0.060
local terms energy: -135.209306
where:
bonds (distance) C4'-P energy: -22.852
bonds (distance) P-C4' energy: -21.689
flat angles C4'-P-C4' energy: -27.009
flat angles P-C4'-P energy: -19.479
tors. eta vs tors. theta energy: -44.180
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: 7
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -500.615051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.615051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.029891 (E_RNA)
where:
Base-Base interactions energy: -354.165
where: short stacking energy: -132.986
Base-Backbone interact. energy: -0.184
local terms energy: -146.910367
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -24.802
flat angles C4'-P-C4' energy: -26.357
flat angles P-C4'-P energy: -17.944
tors. eta vs tors. theta energy: -50.558
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -470.831010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.831010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.627999 (E_RNA)
where:
Base-Base interactions energy: -344.461
where: short stacking energy: -124.574
Base-Backbone interact. energy: -0.006
local terms energy: -127.161539
where:
bonds (distance) C4'-P energy: -15.596
bonds (distance) P-C4' energy: -27.759
flat angles C4'-P-C4' energy: -23.369
flat angles P-C4'-P energy: -19.001
tors. eta vs tors. theta energy: -41.437
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -480.263397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.263397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.568844 (E_RNA)
where:
Base-Base interactions energy: -353.453
where: short stacking energy: -132.329
Base-Backbone interact. energy: -0.175
local terms energy: -129.014586
where:
bonds (distance) C4'-P energy: -21.686
bonds (distance) P-C4' energy: -18.936
flat angles C4'-P-C4' energy: -20.027
flat angles P-C4'-P energy: -20.840
tors. eta vs tors. theta energy: -47.527
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -557.706920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.706920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.820284 (E_RNA)
where:
Base-Base interactions energy: -384.570
where: short stacking energy: -149.209
Base-Backbone interact. energy: -0.122
local terms energy: -173.128813
where:
bonds (distance) C4'-P energy: -31.799
bonds (distance) P-C4' energy: -33.105
flat angles C4'-P-C4' energy: -35.921
flat angles P-C4'-P energy: -23.938
tors. eta vs tors. theta energy: -48.366
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: 9
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -537.718453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.718453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.934263 (E_RNA)
where:
Base-Base interactions energy: -383.082
where: short stacking energy: -148.195
Base-Backbone interact. energy: -0.157
local terms energy: -154.695912
where:
bonds (distance) C4'-P energy: -26.149
bonds (distance) P-C4' energy: -28.735
flat angles C4'-P-C4' energy: -31.291
flat angles P-C4'-P energy: -19.809
tors. eta vs tors. theta energy: -48.711
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -521.724427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.724427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.028543 (E_RNA)
where:
Base-Base interactions energy: -375.713
where: short stacking energy: -145.326
Base-Backbone interact. energy: 0.544
local terms energy: -146.859203
where:
bonds (distance) C4'-P energy: -24.813
bonds (distance) P-C4' energy: -24.426
flat angles C4'-P-C4' energy: -29.256
flat angles P-C4'-P energy: -19.602
tors. eta vs tors. theta energy: -48.762
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -525.879365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.879365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.360267 (E_RNA)
where:
Base-Base interactions energy: -369.516
where: short stacking energy: -142.906
Base-Backbone interact. energy: -0.003
local terms energy: -156.841709
where:
bonds (distance) C4'-P energy: -29.121
bonds (distance) P-C4' energy: -24.441
flat angles C4'-P-C4' energy: -31.312
flat angles P-C4'-P energy: -21.154
tors. eta vs tors. theta energy: -50.813
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -511.093938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.093938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.288071 (E_RNA)
where:
Base-Base interactions energy: -370.686
where: short stacking energy: -134.759
Base-Backbone interact. energy: -0.097
local terms energy: -140.505295
where:
bonds (distance) C4'-P energy: -20.815
bonds (distance) P-C4' energy: -25.502
flat angles C4'-P-C4' energy: -28.747
flat angles P-C4'-P energy: -22.266
tors. eta vs tors. theta energy: -43.175
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: 2
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -517.372927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.372927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.547913 (E_RNA)
where:
Base-Base interactions energy: -379.011
where: short stacking energy: -148.467
Base-Backbone interact. energy: -0.001
local terms energy: -138.536443
where:
bonds (distance) C4'-P energy: -17.810
bonds (distance) P-C4' energy: -16.241
flat angles C4'-P-C4' energy: -30.398
flat angles P-C4'-P energy: -25.132
tors. eta vs tors. theta energy: -48.956
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -506.272325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.272325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.942847 (E_RNA)
where:
Base-Base interactions energy: -355.417
where: short stacking energy: -135.121
Base-Backbone interact. energy: -0.143
local terms energy: -151.382696
where:
bonds (distance) C4'-P energy: -24.214
bonds (distance) P-C4' energy: -30.032
flat angles C4'-P-C4' energy: -28.807
flat angles P-C4'-P energy: -23.488
tors. eta vs tors. theta energy: -44.842
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -495.768794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.768794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.732238 (E_RNA)
where:
Base-Base interactions energy: -354.502
where: short stacking energy: -131.152
Base-Backbone interact. energy: -0.615
local terms energy: -141.615446
where:
bonds (distance) C4'-P energy: -20.147
bonds (distance) P-C4' energy: -28.058
flat angles C4'-P-C4' energy: -33.482
flat angles P-C4'-P energy: -14.253
tors. eta vs tors. theta energy: -45.675
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -484.657339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.657339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.187317 (E_RNA)
where:
Base-Base interactions energy: -351.043
where: short stacking energy: -127.943
Base-Backbone interact. energy: 2.136
local terms energy: -137.693125
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -23.793
flat angles C4'-P-C4' energy: -27.504
flat angles P-C4'-P energy: -17.229
tors. eta vs tors. theta energy: -44.113
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -475.785184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.785184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.191511 (E_RNA)
where:
Base-Base interactions energy: -342.669
where: short stacking energy: -134.454
Base-Backbone interact. energy: -0.003
local terms energy: -135.329969
where:
bonds (distance) C4'-P energy: -19.408
bonds (distance) P-C4' energy: -24.653
flat angles C4'-P-C4' energy: -26.910
flat angles P-C4'-P energy: -22.708
tors. eta vs tors. theta energy: -41.651
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -547.630931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.630931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.240508 (E_RNA)
where:
Base-Base interactions energy: -389.720
where: short stacking energy: -148.740
Base-Backbone interact. energy: -0.074
local terms energy: -158.445957
where:
bonds (distance) C4'-P energy: -27.162
bonds (distance) P-C4' energy: -26.841
flat angles C4'-P-C4' energy: -32.381
flat angles P-C4'-P energy: -22.111
tors. eta vs tors. theta energy: -49.951
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -544.459978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.459978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.663746 (E_RNA)
where:
Base-Base interactions energy: -388.315
where: short stacking energy: -152.969
Base-Backbone interact. energy: -0.002
local terms energy: -156.791344
where:
bonds (distance) C4'-P energy: -19.192
bonds (distance) P-C4' energy: -31.129
flat angles C4'-P-C4' energy: -29.670
flat angles P-C4'-P energy: -27.829
tors. eta vs tors. theta energy: -48.972
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -522.269372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.269372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.135152 (E_RNA)
where:
Base-Base interactions energy: -372.550
where: short stacking energy: -144.722
Base-Backbone interact. energy: 0.550
local terms energy: -151.414730
where:
bonds (distance) C4'-P energy: -29.945
bonds (distance) P-C4' energy: -24.833
flat angles C4'-P-C4' energy: -27.028
flat angles P-C4'-P energy: -21.798
tors. eta vs tors. theta energy: -47.810
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -518.336081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.336081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.578295 (E_RNA)
where:
Base-Base interactions energy: -368.498
where: short stacking energy: -140.578
Base-Backbone interact. energy: -0.012
local terms energy: -150.068579
where:
bonds (distance) C4'-P energy: -26.126
bonds (distance) P-C4' energy: -27.704
flat angles C4'-P-C4' energy: -29.965
flat angles P-C4'-P energy: -20.859
tors. eta vs tors. theta energy: -45.415
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -515.872607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.872607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.109091 (E_RNA)
where:
Base-Base interactions energy: -364.943
where: short stacking energy: -140.305
Base-Backbone interact. energy: -0.004
local terms energy: -151.162613
where:
bonds (distance) C4'-P energy: -31.523
bonds (distance) P-C4' energy: -25.271
flat angles C4'-P-C4' energy: -27.749
flat angles P-C4'-P energy: -20.886
tors. eta vs tors. theta energy: -45.734
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: 1
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -520.697587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.697587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.842886 (E_RNA)
where:
Base-Base interactions energy: -370.972
where: short stacking energy: -144.402
Base-Backbone interact. energy: -0.013
local terms energy: -149.857450
where:
bonds (distance) C4'-P energy: -28.457
bonds (distance) P-C4' energy: -25.863
flat angles C4'-P-C4' energy: -31.923
flat angles P-C4'-P energy: -19.306
tors. eta vs tors. theta energy: -44.308
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -502.372303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.372303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.791877 (E_RNA)
where:
Base-Base interactions energy: -355.618
where: short stacking energy: -136.648
Base-Backbone interact. energy: -0.216
local terms energy: -146.958706
where:
bonds (distance) C4'-P energy: -24.033
bonds (distance) P-C4' energy: -26.068
flat angles C4'-P-C4' energy: -29.634
flat angles P-C4'-P energy: -20.408
tors. eta vs tors. theta energy: -46.815
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: 8
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -494.888809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.888809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.277964 (E_RNA)
where:
Base-Base interactions energy: -368.742
where: short stacking energy: -139.076
Base-Backbone interact. energy: -0.624
local terms energy: -129.436304
where:
bonds (distance) C4'-P energy: -20.424
bonds (distance) P-C4' energy: -15.600
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -21.988
tors. eta vs tors. theta energy: -43.062
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.525 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -494.310281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.310281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.864590 (E_RNA)
where:
Base-Base interactions energy: -357.899
where: short stacking energy: -133.267
Base-Backbone interact. energy: -0.003
local terms energy: -138.133419
where:
bonds (distance) C4'-P energy: -21.038
bonds (distance) P-C4' energy: -22.060
flat angles C4'-P-C4' energy: -32.492
flat angles P-C4'-P energy: -17.133
tors. eta vs tors. theta energy: -45.411
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -467.158270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.158270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.090791 (E_RNA)
where:
Base-Base interactions energy: -346.986
where: short stacking energy: -129.796
Base-Backbone interact. energy: -0.014
local terms energy: -121.091345
where:
bonds (distance) C4'-P energy: -16.979
bonds (distance) P-C4' energy: -22.040
flat angles C4'-P-C4' energy: -20.259
flat angles P-C4'-P energy: -17.992
tors. eta vs tors. theta energy: -43.821
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: 1, replica: 4
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -544.686760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.686760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.415343 (E_RNA)
where:
Base-Base interactions energy: -390.601
where: short stacking energy: -151.963
Base-Backbone interact. energy: -0.044
local terms energy: -154.785418
where:
bonds (distance) C4'-P energy: -21.858
bonds (distance) P-C4' energy: -28.354
flat angles C4'-P-C4' energy: -29.249
flat angles P-C4'-P energy: -27.649
tors. eta vs tors. theta energy: -47.675
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -544.349254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.349254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.069787 (E_RNA)
where:
Base-Base interactions energy: -384.421
where: short stacking energy: -150.465
Base-Backbone interact. energy: -0.001
local terms energy: -160.648243
where:
bonds (distance) C4'-P energy: -30.007
bonds (distance) P-C4' energy: -24.571
flat angles C4'-P-C4' energy: -32.718
flat angles P-C4'-P energy: -25.334
tors. eta vs tors. theta energy: -48.018
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: 3, replica: 5
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -522.016469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.016469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.654700 (E_RNA)
where:
Base-Base interactions energy: -368.758
where: short stacking energy: -146.107
Base-Backbone interact. energy: 2.208
local terms energy: -156.104535
where:
bonds (distance) C4'-P energy: -29.836
bonds (distance) P-C4' energy: -26.195
flat angles C4'-P-C4' energy: -26.933
flat angles P-C4'-P energy: -24.081
tors. eta vs tors. theta energy: -49.059
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: 4, replica: 10
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -527.547123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.547123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.798421 (E_RNA)
where:
Base-Base interactions energy: -373.965
where: short stacking energy: -147.153
Base-Backbone interact. energy: 1.922
local terms energy: -155.754905
where:
bonds (distance) C4'-P energy: -25.519
bonds (distance) P-C4' energy: -29.824
flat angles C4'-P-C4' energy: -30.180
flat angles P-C4'-P energy: -20.050
tors. eta vs tors. theta energy: -50.182
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: 3
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -527.144381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.144381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.385599 (E_RNA)
where:
Base-Base interactions energy: -374.977
where: short stacking energy: -148.494
Base-Backbone interact. energy: -0.004
local terms energy: -152.404588
where:
bonds (distance) C4'-P energy: -26.898
bonds (distance) P-C4' energy: -23.621
flat angles C4'-P-C4' energy: -26.436
flat angles P-C4'-P energy: -25.666
tors. eta vs tors. theta energy: -49.783
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: 1
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -511.096351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.096351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.084073 (E_RNA)
where:
Base-Base interactions energy: -352.592
where: short stacking energy: -137.598
Base-Backbone interact. energy: -0.005
local terms energy: -159.487082
where:
bonds (distance) C4'-P energy: -27.686
bonds (distance) P-C4' energy: -29.216
flat angles C4'-P-C4' energy: -32.967
flat angles P-C4'-P energy: -22.845
tors. eta vs tors. theta energy: -46.773
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -509.758743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.758743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.980235 (E_RNA)
where:
Base-Base interactions energy: -356.980
where: short stacking energy: -136.341
Base-Backbone interact. energy: -0.010
local terms energy: -152.990183
where:
bonds (distance) C4'-P energy: -28.705
bonds (distance) P-C4' energy: -29.094
flat angles C4'-P-C4' energy: -27.503
flat angles P-C4'-P energy: -20.482
tors. eta vs tors. theta energy: -47.205
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -496.065779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.065779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.984542 (E_RNA)
where:
Base-Base interactions energy: -348.163
where: short stacking energy: -129.414
Base-Backbone interact. energy: -0.008
local terms energy: -148.813506
where:
bonds (distance) C4'-P energy: -22.760
bonds (distance) P-C4' energy: -29.581
flat angles C4'-P-C4' energy: -33.003
flat angles P-C4'-P energy: -20.212
tors. eta vs tors. theta energy: -43.258
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: 9, replica: 6
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -459.355293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.355293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.286969 (E_RNA)
where:
Base-Base interactions energy: -336.446
where: short stacking energy: -130.423
Base-Backbone interact. energy: -0.003
local terms energy: -124.428692
where:
bonds (distance) C4'-P energy: -22.402
bonds (distance) P-C4' energy: -19.712
flat angles C4'-P-C4' energy: -24.547
flat angles P-C4'-P energy: -17.677
tors. eta vs tors. theta energy: -40.090
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -479.285296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.285296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.626180 (E_RNA)
where:
Base-Base interactions energy: -356.659
where: short stacking energy: -136.298
Base-Backbone interact. energy: -0.010
local terms energy: -123.048617
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -19.625
flat angles C4'-P-C4' energy: -18.262
flat angles P-C4'-P energy: -17.010
tors. eta vs tors. theta energy: -43.270
Dist. restrs. and SS energy: 0.341 (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: 4
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -549.330872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.330872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.600998 (E_RNA)
where:
Base-Base interactions energy: -381.245
where: short stacking energy: -150.088
Base-Backbone interact. energy: -0.009
local terms energy: -168.580109
where:
bonds (distance) C4'-P energy: -33.115
bonds (distance) P-C4' energy: -27.064
flat angles C4'-P-C4' energy: -34.023
flat angles P-C4'-P energy: -25.981
tors. eta vs tors. theta energy: -48.397
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -543.142776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.142776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.862548 (E_RNA)
where:
Base-Base interactions energy: -383.750
where: short stacking energy: -156.636
Base-Backbone interact. energy: -0.042
local terms energy: -160.071080
where:
bonds (distance) C4'-P energy: -31.507
bonds (distance) P-C4' energy: -25.485
flat angles C4'-P-C4' energy: -32.366
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -47.653
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: 3, replica: 5
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -527.005679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.005679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.367753 (E_RNA)
where:
Base-Base interactions energy: -380.712
where: short stacking energy: -147.411
Base-Backbone interact. energy: -0.001
local terms energy: -146.654982
where:
bonds (distance) C4'-P energy: -23.604
bonds (distance) P-C4' energy: -23.340
flat angles C4'-P-C4' energy: -28.882
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -45.884
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: 3
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -528.897448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.897448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.206191 (E_RNA)
where:
Base-Base interactions energy: -379.483
where: short stacking energy: -145.926
Base-Backbone interact. energy: -0.004
local terms energy: -149.718799
where:
bonds (distance) C4'-P energy: -27.917
bonds (distance) P-C4' energy: -27.949
flat angles C4'-P-C4' energy: -26.393
flat angles P-C4'-P energy: -19.911
tors. eta vs tors. theta energy: -47.549
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: 10
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -505.678820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.678820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.318775 (E_RNA)
where:
Base-Base interactions energy: -360.033
where: short stacking energy: -143.605
Base-Backbone interact. energy: -0.127
local terms energy: -147.678244
where:
bonds (distance) C4'-P energy: -18.940
bonds (distance) P-C4' energy: -24.376
flat angles C4'-P-C4' energy: -31.394
flat angles P-C4'-P energy: -25.702
tors. eta vs tors. theta energy: -47.265
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -513.454028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.454028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.755951 (E_RNA)
where:
Base-Base interactions energy: -373.018
where: short stacking energy: -148.517
Base-Backbone interact. energy: -0.579
local terms energy: -140.159566
where:
bonds (distance) C4'-P energy: -24.727
bonds (distance) P-C4' energy: -19.986
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -17.846
tors. eta vs tors. theta energy: -47.456
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -505.183809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.183809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.508895 (E_RNA)
where:
Base-Base interactions energy: -361.398
where: short stacking energy: -140.528
Base-Backbone interact. energy: -0.005
local terms energy: -144.261462
where:
bonds (distance) C4'-P energy: -25.539
bonds (distance) P-C4' energy: -22.602
flat angles C4'-P-C4' energy: -26.896
flat angles P-C4'-P energy: -22.698
tors. eta vs tors. theta energy: -46.526
Dist. restrs. and SS energy: 0.325 (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: 2
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -489.119467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.119467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.801323 (E_RNA)
where:
Base-Base interactions energy: -352.987
where: short stacking energy: -132.904
Base-Backbone interact. energy: -0.111
local terms energy: -136.703499
where:
bonds (distance) C4'-P energy: -19.207
bonds (distance) P-C4' energy: -26.329
flat angles C4'-P-C4' energy: -27.667
flat angles P-C4'-P energy: -17.313
tors. eta vs tors. theta energy: -46.188
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: 9, replica: 6
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -467.592850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.592850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.127017 (E_RNA)
where:
Base-Base interactions energy: -343.016
where: short stacking energy: -135.842
Base-Backbone interact. energy: -0.113
local terms energy: -124.998068
where:
bonds (distance) C4'-P energy: -24.231
bonds (distance) P-C4' energy: -14.136
flat angles C4'-P-C4' energy: -27.629
flat angles P-C4'-P energy: -19.586
tors. eta vs tors. theta energy: -39.416
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: 10, replica: 7
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -466.041120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.041120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.160642 (E_RNA)
where:
Base-Base interactions energy: -328.216
where: short stacking energy: -122.705
Base-Backbone interact. energy: -0.038
local terms energy: -140.731803
where:
bonds (distance) C4'-P energy: -22.744
bonds (distance) P-C4' energy: -29.617
flat angles C4'-P-C4' energy: -28.287
flat angles P-C4'-P energy: -13.258
tors. eta vs tors. theta energy: -46.825
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -555.596482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.596482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.817719 (E_RNA)
where:
Base-Base interactions energy: -386.005
where: short stacking energy: -154.574
Base-Backbone interact. energy: -0.042
local terms energy: -169.771056
where:
bonds (distance) C4'-P energy: -27.410
bonds (distance) P-C4' energy: -31.660
flat angles C4'-P-C4' energy: -33.154
flat angles P-C4'-P energy: -26.814
tors. eta vs tors. theta energy: -50.732
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: 4
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -543.494220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.494220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.851930 (E_RNA)
where:
Base-Base interactions energy: -377.807
where: short stacking energy: -152.306
Base-Backbone interact. energy: -0.001
local terms energy: -166.044806
where:
bonds (distance) C4'-P energy: -26.869
bonds (distance) P-C4' energy: -30.766
flat angles C4'-P-C4' energy: -33.673
flat angles P-C4'-P energy: -25.072
tors. eta vs tors. theta energy: -49.665
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -529.639782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.639782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.849572 (E_RNA)
where:
Base-Base interactions energy: -377.422
where: short stacking energy: -144.632
Base-Backbone interact. energy: -0.002
local terms energy: -152.426392
where:
bonds (distance) C4'-P energy: -20.937
bonds (distance) P-C4' energy: -30.397
flat angles C4'-P-C4' energy: -28.556
flat angles P-C4'-P energy: -24.084
tors. eta vs tors. theta energy: -48.453
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -509.543584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.543584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.775480 (E_RNA)
where:
Base-Base interactions energy: -360.921
where: short stacking energy: -129.899
Base-Backbone interact. energy: -0.004
local terms energy: -148.851142
where:
bonds (distance) C4'-P energy: -24.532
bonds (distance) P-C4' energy: -26.706
flat angles C4'-P-C4' energy: -28.401
flat angles P-C4'-P energy: -22.420
tors. eta vs tors. theta energy: -46.792
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -503.500619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.500619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.902587 (E_RNA)
where:
Base-Base interactions energy: -357.817
where: short stacking energy: -139.428
Base-Backbone interact. energy: -0.037
local terms energy: -147.590931
where:
bonds (distance) C4'-P energy: -25.631
bonds (distance) P-C4' energy: -23.184
flat angles C4'-P-C4' energy: -32.430
flat angles P-C4'-P energy: -16.799
tors. eta vs tors. theta energy: -49.547
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -524.212191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.212191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.666408 (E_RNA)
where:
Base-Base interactions energy: -363.192
where: short stacking energy: -134.269
Base-Backbone interact. energy: 2.502
local terms energy: -163.975870
where:
bonds (distance) C4'-P energy: -26.856
bonds (distance) P-C4' energy: -30.500
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -26.985
tors. eta vs tors. theta energy: -48.840
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -493.690800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.690800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.290832 (E_RNA)
where:
Base-Base interactions energy: -348.600
where: short stacking energy: -135.437
Base-Backbone interact. energy: -0.003
local terms energy: -146.017698
where:
bonds (distance) C4'-P energy: -24.404
bonds (distance) P-C4' energy: -20.209
flat angles C4'-P-C4' energy: -31.708
flat angles P-C4'-P energy: -22.341
tors. eta vs tors. theta energy: -47.355
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -480.791735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.791735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.325880 (E_RNA)
where:
Base-Base interactions energy: -335.571
where: short stacking energy: -133.012
Base-Backbone interact. energy: -0.030
local terms energy: -145.724591
where:
bonds (distance) C4'-P energy: -31.888
bonds (distance) P-C4' energy: -24.277
flat angles C4'-P-C4' energy: -27.496
flat angles P-C4'-P energy: -19.694
tors. eta vs tors. theta energy: -42.370
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -484.503755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.503755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.954118 (E_RNA)
where:
Base-Base interactions energy: -354.419
where: short stacking energy: -135.193
Base-Backbone interact. energy: -0.270
local terms energy: -131.064524
where:
bonds (distance) C4'-P energy: -20.006
bonds (distance) P-C4' energy: -26.613
flat angles C4'-P-C4' energy: -27.139
flat angles P-C4'-P energy: -12.657
tors. eta vs tors. theta energy: -44.649
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -439.267061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.267061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.045635 (E_RNA)
where:
Base-Base interactions energy: -315.369
where: short stacking energy: -117.254
Base-Backbone interact. energy: -0.098
local terms energy: -124.579047
where:
bonds (distance) C4'-P energy: -15.660
bonds (distance) P-C4' energy: -26.067
flat angles C4'-P-C4' energy: -24.098
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -36.555
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -545.727902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.727902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.874101 (E_RNA)
where:
Base-Base interactions energy: -389.446
where: short stacking energy: -155.678
Base-Backbone interact. energy: -0.001
local terms energy: -156.426975
where:
bonds (distance) C4'-P energy: -29.261
bonds (distance) P-C4' energy: -26.520
flat angles C4'-P-C4' energy: -30.553
flat angles P-C4'-P energy: -20.193
tors. eta vs tors. theta energy: -49.900
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: 297
Temperature: 0.950000
Total energy: -542.855680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.855680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.033592 (E_RNA)
where:
Base-Base interactions energy: -387.721
where: short stacking energy: -150.884
Base-Backbone interact. energy: -0.160
local terms energy: -155.152874
where:
bonds (distance) C4'-P energy: -27.154
bonds (distance) P-C4' energy: -23.488
flat angles C4'-P-C4' energy: -33.621
flat angles P-C4'-P energy: -23.385
tors. eta vs tors. theta energy: -47.505
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: 3
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -538.006717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.006717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.433347 (E_RNA)
where:
Base-Base interactions energy: -377.833
where: short stacking energy: -149.532
Base-Backbone interact. energy: -0.000
local terms energy: -160.599855
where:
bonds (distance) C4'-P energy: -29.033
bonds (distance) P-C4' energy: -27.866
flat angles C4'-P-C4' energy: -30.559
flat angles P-C4'-P energy: -24.106
tors. eta vs tors. theta energy: -49.037
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -521.028761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.028761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.363147 (E_RNA)
where:
Base-Base interactions energy: -368.821
where: short stacking energy: -138.849
Base-Backbone interact. energy: -0.004
local terms energy: -152.537818
where:
bonds (distance) C4'-P energy: -24.775
bonds (distance) P-C4' energy: -24.811
flat angles C4'-P-C4' energy: -29.087
flat angles P-C4'-P energy: -26.079
tors. eta vs tors. theta energy: -47.785
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -514.851027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.851027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.170439 (E_RNA)
where:
Base-Base interactions energy: -374.852
where: short stacking energy: -148.756
Base-Backbone interact. energy: -0.044
local terms energy: -140.274404
where:
bonds (distance) C4'-P energy: -16.922
bonds (distance) P-C4' energy: -24.964
flat angles C4'-P-C4' energy: -33.568
flat angles P-C4'-P energy: -20.751
tors. eta vs tors. theta energy: -44.069
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: 6, replica: 8
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -507.556619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.556619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.168257 (E_RNA)
where:
Base-Base interactions energy: -365.482
where: short stacking energy: -142.645
Base-Backbone interact. energy: -0.001
local terms energy: -144.296998
where:
bonds (distance) C4'-P energy: -21.930
bonds (distance) P-C4' energy: -29.620
flat angles C4'-P-C4' energy: -25.874
flat angles P-C4'-P energy: -20.705
tors. eta vs tors. theta energy: -46.168
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -509.052956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.052956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.517492 (E_RNA)
where:
Base-Base interactions energy: -373.026
where: short stacking energy: -142.462
Base-Backbone interact. energy: -0.006
local terms energy: -136.485059
where:
bonds (distance) C4'-P energy: -20.517
bonds (distance) P-C4' energy: -21.397
flat angles C4'-P-C4' energy: -30.753
flat angles P-C4'-P energy: -18.326
tors. eta vs tors. theta energy: -45.492
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -484.265900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.265900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.776853 (E_RNA)
where:
Base-Base interactions energy: -341.723
where: short stacking energy: -129.604
Base-Backbone interact. energy: -0.001
local terms energy: -143.052613
where:
bonds (distance) C4'-P energy: -21.048
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -27.148
flat angles P-C4'-P energy: -22.148
tors. eta vs tors. theta energy: -42.103
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -466.007839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.007839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.203200 (E_RNA)
where:
Base-Base interactions energy: -341.777
where: short stacking energy: -126.117
Base-Backbone interact. energy: -0.123
local terms energy: -124.303877
where:
bonds (distance) C4'-P energy: -17.158
bonds (distance) P-C4' energy: -19.308
flat angles C4'-P-C4' energy: -25.930
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -41.782
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -458.753541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.753541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.963178 (E_RNA)
where:
Base-Base interactions energy: -329.987
where: short stacking energy: -131.762
Base-Backbone interact. energy: 0.302
local terms energy: -130.278407
where:
bonds (distance) C4'-P energy: -16.728
bonds (distance) P-C4' energy: -27.259
flat angles C4'-P-C4' energy: -22.199
flat angles P-C4'-P energy: -17.703
tors. eta vs tors. theta energy: -46.389
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: 1, replica: 4
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -550.441878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.441878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.686603 (E_RNA)
where:
Base-Base interactions energy: -384.863
where: short stacking energy: -147.380
Base-Backbone interact. energy: -0.000
local terms energy: -165.823898
where:
bonds (distance) C4'-P energy: -31.305
bonds (distance) P-C4' energy: -26.978
flat angles C4'-P-C4' energy: -32.344
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -50.074
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -540.337306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.337306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.828519 (E_RNA)
where:
Base-Base interactions energy: -383.943
where: short stacking energy: -155.137
Base-Backbone interact. energy: -0.017
local terms energy: -157.270657
where:
bonds (distance) C4'-P energy: -26.819
bonds (distance) P-C4' energy: -27.224
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -21.552
tors. eta vs tors. theta energy: -50.343
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -538.655251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.655251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.262900 (E_RNA)
where:
Base-Base interactions energy: -380.934
where: short stacking energy: -151.690
Base-Backbone interact. energy: -0.006
local terms energy: -158.323295
where:
bonds (distance) C4'-P energy: -26.620
bonds (distance) P-C4' energy: -23.884
flat angles C4'-P-C4' energy: -34.303
flat angles P-C4'-P energy: -24.969
tors. eta vs tors. theta energy: -48.547
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -520.381124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.381124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.040388 (E_RNA)
where:
Base-Base interactions energy: -360.916
where: short stacking energy: -140.863
Base-Backbone interact. energy: -0.048
local terms energy: -160.076525
where:
bonds (distance) C4'-P energy: -30.341
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -21.189
tors. eta vs tors. theta energy: -48.860
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -514.534173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.534173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.665669 (E_RNA)
where:
Base-Base interactions energy: -376.592
where: short stacking energy: -149.065
Base-Backbone interact. energy: -0.000
local terms energy: -138.387932
where:
bonds (distance) C4'-P energy: -19.845
bonds (distance) P-C4' energy: -12.366
flat angles C4'-P-C4' energy: -32.439
flat angles P-C4'-P energy: -25.335
tors. eta vs tors. theta energy: -48.402
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -518.703232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.703232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.154272 (E_RNA)
where:
Base-Base interactions energy: -359.452
where: short stacking energy: -144.099
Base-Backbone interact. energy: -0.015
local terms energy: -159.687163
where:
bonds (distance) C4'-P energy: -26.545
bonds (distance) P-C4' energy: -29.416
flat angles C4'-P-C4' energy: -31.635
flat angles P-C4'-P energy: -25.721
tors. eta vs tors. theta energy: -46.369
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: 7
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -512.197709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.197709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.919372 (E_RNA)
where:
Base-Base interactions energy: -378.135
where: short stacking energy: -146.835
Base-Backbone interact. energy: -0.004
local terms energy: -134.906986
where:
bonds (distance) C4'-P energy: -17.874
bonds (distance) P-C4' energy: -32.271
flat angles C4'-P-C4' energy: -21.817
flat angles P-C4'-P energy: -17.898
tors. eta vs tors. theta energy: -45.046
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -501.199208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.199208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.050266 (E_RNA)
where:
Base-Base interactions energy: -354.313
where: short stacking energy: -138.020
Base-Backbone interact. energy: -0.176
local terms energy: -147.561700
where:
bonds (distance) C4'-P energy: -27.728
bonds (distance) P-C4' energy: -22.839
flat angles C4'-P-C4' energy: -29.103
flat angles P-C4'-P energy: -21.902
tors. eta vs tors. theta energy: -45.990
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: 2
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -479.553044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.553044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.412133 (E_RNA)
where:
Base-Base interactions energy: -344.208
where: short stacking energy: -125.289
Base-Backbone interact. energy: -0.141
local terms energy: -137.277446
where:
bonds (distance) C4'-P energy: -18.586
bonds (distance) P-C4' energy: -31.233
flat angles C4'-P-C4' energy: -25.367
flat angles P-C4'-P energy: -19.863
tors. eta vs tors. theta energy: -42.228
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -470.492327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.492327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.160244 (E_RNA)
where:
Base-Base interactions energy: -350.665
where: short stacking energy: -133.765
Base-Backbone interact. energy: -0.097
local terms energy: -120.398413
where:
bonds (distance) C4'-P energy: -18.577
bonds (distance) P-C4' energy: -13.802
flat angles C4'-P-C4' energy: -27.164
flat angles P-C4'-P energy: -18.297
tors. eta vs tors. theta energy: -42.558
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -554.079664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.079664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.357852 (E_RNA)
where:
Base-Base interactions energy: -385.946
where: short stacking energy: -155.914
Base-Backbone interact. energy: -0.043
local terms energy: -168.368683
where:
bonds (distance) C4'-P energy: -27.538
bonds (distance) P-C4' energy: -30.518
flat angles C4'-P-C4' energy: -34.646
flat angles P-C4'-P energy: -22.308
tors. eta vs tors. theta energy: -53.359
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: 10
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -534.497520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.497520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.958466 (E_RNA)
where:
Base-Base interactions energy: -380.742
where: short stacking energy: -152.996
Base-Backbone interact. energy: -0.001
local terms energy: -154.214599
where:
bonds (distance) C4'-P energy: -24.464
bonds (distance) P-C4' energy: -30.383
flat angles C4'-P-C4' energy: -28.230
flat angles P-C4'-P energy: -23.515
tors. eta vs tors. theta energy: -47.623
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -532.492174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.492174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.570500 (E_RNA)
where:
Base-Base interactions energy: -370.305
where: short stacking energy: -140.067
Base-Backbone interact. energy: -0.008
local terms energy: -162.257524
where:
bonds (distance) C4'-P energy: -24.543
bonds (distance) P-C4' energy: -32.740
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -25.052
tors. eta vs tors. theta energy: -48.028
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -533.131044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.131044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.717980 (E_RNA)
where:
Base-Base interactions energy: -371.886
where: short stacking energy: -145.172
Base-Backbone interact. energy: -0.001
local terms energy: -161.831353
where:
bonds (distance) C4'-P energy: -25.203
bonds (distance) P-C4' energy: -28.930
flat angles C4'-P-C4' energy: -31.912
flat angles P-C4'-P energy: -23.351
tors. eta vs tors. theta energy: -52.436
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -525.570597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.570597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.048642 (E_RNA)
where:
Base-Base interactions energy: -369.145
where: short stacking energy: -150.447
Base-Backbone interact. energy: -0.263
local terms energy: -156.641273
where:
bonds (distance) C4'-P energy: -23.403
bonds (distance) P-C4' energy: -25.340
flat angles C4'-P-C4' energy: -33.128
flat angles P-C4'-P energy: -26.551
tors. eta vs tors. theta energy: -48.220
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: 7
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -501.097671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.097671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.467080 (E_RNA)
where:
Base-Base interactions energy: -359.540
where: short stacking energy: -140.469
Base-Backbone interact. energy: -0.013
local terms energy: -144.265529
where:
bonds (distance) C4'-P energy: -24.859
bonds (distance) P-C4' energy: -26.650
flat angles C4'-P-C4' energy: -28.166
flat angles P-C4'-P energy: -18.396
tors. eta vs tors. theta energy: -46.194
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -510.102200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.102200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.471998 (E_RNA)
where:
Base-Base interactions energy: -368.358
where: short stacking energy: -145.349
Base-Backbone interact. energy: 1.146
local terms energy: -143.260418
where:
bonds (distance) C4'-P energy: -28.577
bonds (distance) P-C4' energy: -26.425
flat angles C4'-P-C4' energy: -26.837
flat angles P-C4'-P energy: -16.294
tors. eta vs tors. theta energy: -45.128
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -483.760932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.760932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.044015 (E_RNA)
where:
Base-Base interactions energy: -357.723
where: short stacking energy: -134.937
Base-Backbone interact. energy: -0.186
local terms energy: -126.134830
where:
bonds (distance) C4'-P energy: -25.664
bonds (distance) P-C4' energy: -18.850
flat angles C4'-P-C4' energy: -23.106
flat angles P-C4'-P energy: -17.399
tors. eta vs tors. theta energy: -41.116
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: 1
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -484.196107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.196107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.424678 (E_RNA)
where:
Base-Base interactions energy: -339.344
where: short stacking energy: -127.711
Base-Backbone interact. energy: 0.378
local terms energy: -145.458553
where:
bonds (distance) C4'-P energy: -27.808
bonds (distance) P-C4' energy: -26.597
flat angles C4'-P-C4' energy: -28.931
flat angles P-C4'-P energy: -19.810
tors. eta vs tors. theta energy: -42.312
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: 6
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -468.853604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.853604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.182594 (E_RNA)
where:
Base-Base interactions energy: -341.326
where: short stacking energy: -129.205
Base-Backbone interact. energy: -0.068
local terms energy: -127.788682
where:
bonds (distance) C4'-P energy: -25.899
bonds (distance) P-C4' energy: -22.277
flat angles C4'-P-C4' energy: -27.787
flat angles P-C4'-P energy: -8.678
tors. eta vs tors. theta energy: -43.148
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: 1, replica: 10
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -543.842728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.842728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.104843 (E_RNA)
where:
Base-Base interactions energy: -382.006
where: short stacking energy: -149.925
Base-Backbone interact. energy: -0.004
local terms energy: -162.094425
where:
bonds (distance) C4'-P energy: -25.360
bonds (distance) P-C4' energy: -30.160
flat angles C4'-P-C4' energy: -32.709
flat angles P-C4'-P energy: -25.532
tors. eta vs tors. theta energy: -48.333
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -538.479178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.479178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.966151 (E_RNA)
where:
Base-Base interactions energy: -384.661
where: short stacking energy: -149.725
Base-Backbone interact. energy: -0.004
local terms energy: -154.733843
where:
bonds (distance) C4'-P energy: -28.602
bonds (distance) P-C4' energy: -29.224
flat angles C4'-P-C4' energy: -27.262
flat angles P-C4'-P energy: -24.273
tors. eta vs tors. theta energy: -45.372
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -533.991931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.991931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.119033 (E_RNA)
where:
Base-Base interactions energy: -381.256
where: short stacking energy: -153.798
Base-Backbone interact. energy: -0.005
local terms energy: -152.858677
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -25.155
flat angles C4'-P-C4' energy: -32.834
flat angles P-C4'-P energy: -25.098
tors. eta vs tors. theta energy: -47.096
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -520.651315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.651315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.054956 (E_RNA)
where:
Base-Base interactions energy: -375.615
where: short stacking energy: -149.176
Base-Backbone interact. energy: -0.285
local terms energy: -145.193894
where:
bonds (distance) C4'-P energy: -26.774
bonds (distance) P-C4' energy: -17.727
flat angles C4'-P-C4' energy: -29.272
flat angles P-C4'-P energy: -22.107
tors. eta vs tors. theta energy: -49.314
Dist. restrs. and SS energy: 0.404 (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: 7
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -512.307268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.307268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.585717 (E_RNA)
where:
Base-Base interactions energy: -367.194
where: short stacking energy: -147.615
Base-Backbone interact. energy: -0.507
local terms energy: -145.781102
where:
bonds (distance) C4'-P energy: -16.710
bonds (distance) P-C4' energy: -31.262
flat angles C4'-P-C4' energy: -31.064
flat angles P-C4'-P energy: -19.887
tors. eta vs tors. theta energy: -46.858
Dist. restrs. and SS energy: 0.278 (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: 3
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -516.431883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.431883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.637191 (E_RNA)
where:
Base-Base interactions energy: -365.982
where: short stacking energy: -148.910
Base-Backbone interact. energy: -0.040
local terms energy: -150.614835
where:
bonds (distance) C4'-P energy: -20.472
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -33.205
flat angles P-C4'-P energy: -24.412
tors. eta vs tors. theta energy: -46.233
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -506.603721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.603721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.998618 (E_RNA)
where:
Base-Base interactions energy: -358.658
where: short stacking energy: -142.800
Base-Backbone interact. energy: -0.001
local terms energy: -148.339882
where:
bonds (distance) C4'-P energy: -23.404
bonds (distance) P-C4' energy: -23.029
flat angles C4'-P-C4' energy: -28.530
flat angles P-C4'-P energy: -26.106
tors. eta vs tors. theta energy: -47.271
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -485.648395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.648395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.082647 (E_RNA)
where:
Base-Base interactions energy: -340.736
where: short stacking energy: -135.818
Base-Backbone interact. energy: -0.017
local terms energy: -145.330333
where:
bonds (distance) C4'-P energy: -26.028
bonds (distance) P-C4' energy: -21.743
flat angles C4'-P-C4' energy: -30.796
flat angles P-C4'-P energy: -19.970
tors. eta vs tors. theta energy: -46.793
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: 1
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -501.751788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.751788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.941443 (E_RNA)
where:
Base-Base interactions energy: -364.200
where: short stacking energy: -142.611
Base-Backbone interact. energy: -0.163
local terms energy: -137.578645
where:
bonds (distance) C4'-P energy: -16.510
bonds (distance) P-C4' energy: -24.042
flat angles C4'-P-C4' energy: -26.246
flat angles P-C4'-P energy: -19.612
tors. eta vs tors. theta energy: -51.169
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: 6
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -465.778065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.778065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.323602 (E_RNA)
where:
Base-Base interactions energy: -329.148
where: short stacking energy: -126.249
Base-Backbone interact. energy: -0.236
local terms energy: -137.469243
where:
bonds (distance) C4'-P energy: -26.487
bonds (distance) P-C4' energy: -19.928
flat angles C4'-P-C4' energy: -26.657
flat angles P-C4'-P energy: -20.467
tors. eta vs tors. theta energy: -43.930
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -546.849813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.849813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.275450 (E_RNA)
where:
Base-Base interactions energy: -388.072
where: short stacking energy: -152.244
Base-Backbone interact. energy: 0.128
local terms energy: -159.331397
where:
bonds (distance) C4'-P energy: -28.557
bonds (distance) P-C4' energy: -25.688
flat angles C4'-P-C4' energy: -29.984
flat angles P-C4'-P energy: -25.528
tors. eta vs tors. theta energy: -49.575
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -540.852511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.852511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.504407 (E_RNA)
where:
Base-Base interactions energy: -386.889
where: short stacking energy: -153.452
Base-Backbone interact. energy: -0.294
local terms energy: -155.281343
where:
bonds (distance) C4'-P energy: -20.862
bonds (distance) P-C4' energy: -33.980
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -47.278
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -528.972613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.972613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.397859 (E_RNA)
where:
Base-Base interactions energy: -369.763
where: short stacking energy: -139.792
Base-Backbone interact. energy: -0.090
local terms energy: -159.545593
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -23.421
flat angles C4'-P-C4' energy: -34.444
flat angles P-C4'-P energy: -27.023
tors. eta vs tors. theta energy: -48.422
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: 7
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -516.829254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.829254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.134832 (E_RNA)
where:
Base-Base interactions energy: -363.599
where: short stacking energy: -140.886
Base-Backbone interact. energy: -0.163
local terms energy: -153.461265
where:
bonds (distance) C4'-P energy: -25.339
bonds (distance) P-C4' energy: -25.904
flat angles C4'-P-C4' energy: -30.230
flat angles P-C4'-P energy: -22.362
tors. eta vs tors. theta energy: -49.626
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -509.807959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.807959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.203334 (E_RNA)
where:
Base-Base interactions energy: -363.030
where: short stacking energy: -137.375
Base-Backbone interact. energy: -0.003
local terms energy: -147.242924
where:
bonds (distance) C4'-P energy: -25.910
bonds (distance) P-C4' energy: -26.035
flat angles C4'-P-C4' energy: -29.937
flat angles P-C4'-P energy: -20.406
tors. eta vs tors. theta energy: -44.955
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -510.786060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.786060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.158496 (E_RNA)
where:
Base-Base interactions energy: -365.829
where: short stacking energy: -146.284
Base-Backbone interact. energy: -0.030
local terms energy: -145.350331
where:
bonds (distance) C4'-P energy: -22.406
bonds (distance) P-C4' energy: -26.627
flat angles C4'-P-C4' energy: -28.006
flat angles P-C4'-P energy: -19.969
tors. eta vs tors. theta energy: -48.342
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -493.345264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.345264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.426361 (E_RNA)
where:
Base-Base interactions energy: -350.684
where: short stacking energy: -130.726
Base-Backbone interact. energy: -0.156
local terms energy: -143.587304
where:
bonds (distance) C4'-P energy: -24.872
bonds (distance) P-C4' energy: -27.283
flat angles C4'-P-C4' energy: -28.865
flat angles P-C4'-P energy: -19.653
tors. eta vs tors. theta energy: -42.914
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -493.673627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.673627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.985630 (E_RNA)
where:
Base-Base interactions energy: -351.508
where: short stacking energy: -127.993
Base-Backbone interact. energy: -0.051
local terms energy: -142.427137
where:
bonds (distance) C4'-P energy: -27.905
bonds (distance) P-C4' energy: -27.905
flat angles C4'-P-C4' energy: -29.843
flat angles P-C4'-P energy: -12.661
tors. eta vs tors. theta energy: -44.114
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: 9, replica: 5
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -469.933141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.933141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.216554 (E_RNA)
where:
Base-Base interactions energy: -330.792
where: short stacking energy: -129.249
Base-Backbone interact. energy: -0.006
local terms energy: -140.418179
where:
bonds (distance) C4'-P energy: -25.067
bonds (distance) P-C4' energy: -24.447
flat angles C4'-P-C4' energy: -25.761
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -43.553
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -450.511513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.511513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.201660 (E_RNA)
where:
Base-Base interactions energy: -320.010
where: short stacking energy: -119.708
Base-Backbone interact. energy: -0.075
local terms energy: -133.117009
where:
bonds (distance) C4'-P energy: -21.680
bonds (distance) P-C4' energy: -25.459
flat angles C4'-P-C4' energy: -26.156
flat angles P-C4'-P energy: -19.964
tors. eta vs tors. theta energy: -39.858
Dist. restrs. and SS energy: 2.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -553.761340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.761340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.897777 (E_RNA)
where:
Base-Base interactions energy: -393.520
where: short stacking energy: -151.299
Base-Backbone interact. energy: -0.012
local terms energy: -160.366137
where:
bonds (distance) C4'-P energy: -29.712
bonds (distance) P-C4' energy: -33.243
flat angles C4'-P-C4' energy: -31.811
flat angles P-C4'-P energy: -17.034
tors. eta vs tors. theta energy: -48.567
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: 302
Temperature: 0.950000
Total energy: -531.140739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.140739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.400064 (E_RNA)
where:
Base-Base interactions energy: -383.493
where: short stacking energy: -147.636
Base-Backbone interact. energy: -0.004
local terms energy: -148.812295
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -31.415
flat angles C4'-P-C4' energy: -24.569
flat angles P-C4'-P energy: -19.340
tors. eta vs tors. theta energy: -47.196
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -537.892113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.892113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.027009 (E_RNA)
where:
Base-Base interactions energy: -382.509
where: short stacking energy: -149.823
Base-Backbone interact. energy: -0.002
local terms energy: -155.516477
where:
bonds (distance) C4'-P energy: -22.500
bonds (distance) P-C4' energy: -29.988
flat angles C4'-P-C4' energy: -32.089
flat angles P-C4'-P energy: -22.836
tors. eta vs tors. theta energy: -48.102
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: 4, replica: 7
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -523.016381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.016381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.449310 (E_RNA)
where:
Base-Base interactions energy: -377.098
where: short stacking energy: -145.625
Base-Backbone interact. energy: -0.594
local terms energy: -145.789885
where:
bonds (distance) C4'-P energy: -25.786
bonds (distance) P-C4' energy: -21.560
flat angles C4'-P-C4' energy: -27.292
flat angles P-C4'-P energy: -23.090
tors. eta vs tors. theta energy: -48.062
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -510.530724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.530724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.684845 (E_RNA)
where:
Base-Base interactions energy: -365.439
where: short stacking energy: -141.388
Base-Backbone interact. energy: -0.055
local terms energy: -148.175715
where:
bonds (distance) C4'-P energy: -24.131
bonds (distance) P-C4' energy: -27.850
flat angles C4'-P-C4' energy: -29.109
flat angles P-C4'-P energy: -20.839
tors. eta vs tors. theta energy: -46.247
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.984 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -511.584870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.584870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.801995 (E_RNA)
where:
Base-Base interactions energy: -363.495
where: short stacking energy: -140.622
Base-Backbone interact. energy: 0.777
local terms energy: -149.084362
where:
bonds (distance) C4'-P energy: -19.492
bonds (distance) P-C4' energy: -24.345
flat angles C4'-P-C4' energy: -33.461
flat angles P-C4'-P energy: -25.671
tors. eta vs tors. theta energy: -46.115
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: 1
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -499.535705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.535705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.329894 (E_RNA)
where:
Base-Base interactions energy: -365.264
where: short stacking energy: -145.149
Base-Backbone interact. energy: -0.006
local terms energy: -135.472730
where:
bonds (distance) C4'-P energy: -25.593
bonds (distance) P-C4' energy: -19.029
flat angles C4'-P-C4' energy: -28.214
flat angles P-C4'-P energy: -19.796
tors. eta vs tors. theta energy: -42.840
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -494.665120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.665120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.059055 (E_RNA)
where:
Base-Base interactions energy: -349.239
where: short stacking energy: -139.203
Base-Backbone interact. energy: -0.003
local terms energy: -145.817128
where:
bonds (distance) C4'-P energy: -24.595
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -26.843
flat angles P-C4'-P energy: -17.830
tors. eta vs tors. theta energy: -48.046
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: 9, replica: 5
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -487.373980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.373980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.774934 (E_RNA)
where:
Base-Base interactions energy: -341.192
where: short stacking energy: -135.135
Base-Backbone interact. energy: -0.003
local terms energy: -147.579362
where:
bonds (distance) C4'-P energy: -24.915
bonds (distance) P-C4' energy: -28.288
flat angles C4'-P-C4' energy: -26.592
flat angles P-C4'-P energy: -21.561
tors. eta vs tors. theta energy: -46.224
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -449.473142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.473142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.767822 (E_RNA)
where:
Base-Base interactions energy: -330.611
where: short stacking energy: -123.122
Base-Backbone interact. energy: 1.134
local terms energy: -120.290520
where:
bonds (distance) C4'-P energy: -24.024
bonds (distance) P-C4' energy: -18.861
flat angles C4'-P-C4' energy: -20.873
flat angles P-C4'-P energy: -16.699
tors. eta vs tors. theta energy: -39.832
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: 1, replica: 10
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -536.173854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.173854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.002140 (E_RNA)
where:
Base-Base interactions energy: -381.544
where: short stacking energy: -150.264
Base-Backbone interact. energy: -0.001
local terms energy: -158.554998
where:
bonds (distance) C4'-P energy: -30.160
bonds (distance) P-C4' energy: -23.624
flat angles C4'-P-C4' energy: -34.566
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -48.395
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.098 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -541.990928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.990928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.287247 (E_RNA)
where:
Base-Base interactions energy: -384.848
where: short stacking energy: -152.075
Base-Backbone interact. energy: -0.385
local terms energy: -157.053976
where:
bonds (distance) C4'-P energy: -28.793
bonds (distance) P-C4' energy: -28.455
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -19.786
tors. eta vs tors. theta energy: -47.579
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -535.473569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.473569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.620137 (E_RNA)
where:
Base-Base interactions energy: -382.916
where: short stacking energy: -151.021
Base-Backbone interact. energy: -0.001
local terms energy: -152.703649
where:
bonds (distance) C4'-P energy: -25.812
bonds (distance) P-C4' energy: -21.314
flat angles C4'-P-C4' energy: -29.726
flat angles P-C4'-P energy: -26.542
tors. eta vs tors. theta energy: -49.311
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -518.850779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.850779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.172374 (E_RNA)
where:
Base-Base interactions energy: -371.371
where: short stacking energy: -145.415
Base-Backbone interact. energy: -0.004
local terms energy: -149.230055
where:
bonds (distance) C4'-P energy: -27.927
bonds (distance) P-C4' energy: -24.704
flat angles C4'-P-C4' energy: -28.621
flat angles P-C4'-P energy: -21.193
tors. eta vs tors. theta energy: -46.784
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -515.083588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.083588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.327753 (E_RNA)
where:
Base-Base interactions energy: -362.179
where: short stacking energy: -133.962
Base-Backbone interact. energy: -0.001
local terms energy: -153.148726
where:
bonds (distance) C4'-P energy: -26.630
bonds (distance) P-C4' energy: -26.243
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -20.047
tors. eta vs tors. theta energy: -47.983
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: 1
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -506.455038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.455038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.763315 (E_RNA)
where:
Base-Base interactions energy: -363.678
where: short stacking energy: -126.053
Base-Backbone interact. energy: -0.006
local terms energy: -143.078870
where:
bonds (distance) C4'-P energy: -29.142
bonds (distance) P-C4' energy: -18.038
flat angles C4'-P-C4' energy: -27.770
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -45.375
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -503.713274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.713274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.074256 (E_RNA)
where:
Base-Base interactions energy: -353.506
where: short stacking energy: -138.338
Base-Backbone interact. energy: -0.632
local terms energy: -149.936278
where:
bonds (distance) C4'-P energy: -28.167
bonds (distance) P-C4' energy: -24.896
flat angles C4'-P-C4' energy: -31.072
flat angles P-C4'-P energy: -20.933
tors. eta vs tors. theta energy: -44.869
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -502.770080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.770080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.135049 (E_RNA)
where:
Base-Base interactions energy: -362.861
where: short stacking energy: -140.544
Base-Backbone interact. energy: -0.040
local terms energy: -140.233881
where:
bonds (distance) C4'-P energy: -24.823
bonds (distance) P-C4' energy: -26.099
flat angles C4'-P-C4' energy: -28.769
flat angles P-C4'-P energy: -18.824
tors. eta vs tors. theta energy: -41.719
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: 5
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -484.779043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.779043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.909297 (E_RNA)
where:
Base-Base interactions energy: -347.327
where: short stacking energy: -134.981
Base-Backbone interact. energy: -0.216
local terms energy: -138.987689
where:
bonds (distance) C4'-P energy: -19.952
bonds (distance) P-C4' energy: -27.381
flat angles C4'-P-C4' energy: -29.695
flat angles P-C4'-P energy: -19.575
tors. eta vs tors. theta energy: -42.385
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -462.463916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.463916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.927206 (E_RNA)
where:
Base-Base interactions energy: -330.162
where: short stacking energy: -127.980
Base-Backbone interact. energy: -0.330
local terms energy: -133.771769
where:
bonds (distance) C4'-P energy: -23.023
bonds (distance) P-C4' energy: -23.767
flat angles C4'-P-C4' energy: -28.634
flat angles P-C4'-P energy: -16.187
tors. eta vs tors. theta energy: -42.161
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -543.865851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.865851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.104101 (E_RNA)
where:
Base-Base interactions energy: -377.931
where: short stacking energy: -148.478
Base-Backbone interact. energy: -0.001
local terms energy: -166.402054
where:
bonds (distance) C4'-P energy: -31.124
bonds (distance) P-C4' energy: -32.044
flat angles C4'-P-C4' energy: -33.836
flat angles P-C4'-P energy: -23.615
tors. eta vs tors. theta energy: -45.782
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -541.431957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.431957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.699331 (E_RNA)
where:
Base-Base interactions energy: -382.179
where: short stacking energy: -149.955
Base-Backbone interact. energy: -0.009
local terms energy: -159.511780
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -29.783
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -24.214
tors. eta vs tors. theta energy: -48.942
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: 8
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -523.857618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.857618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.278605 (E_RNA)
where:
Base-Base interactions energy: -367.734
where: short stacking energy: -138.050
Base-Backbone interact. energy: -0.060
local terms energy: -156.484124
where:
bonds (distance) C4'-P energy: -25.254
bonds (distance) P-C4' energy: -26.744
flat angles C4'-P-C4' energy: -34.303
flat angles P-C4'-P energy: -23.941
tors. eta vs tors. theta energy: -46.243
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: 4
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -522.345519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.345519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.144520 (E_RNA)
where:
Base-Base interactions energy: -366.965
where: short stacking energy: -143.358
Base-Backbone interact. energy: -0.523
local terms energy: -155.657167
where:
bonds (distance) C4'-P energy: -27.200
bonds (distance) P-C4' energy: -29.158
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -21.110
tors. eta vs tors. theta energy: -46.045
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -510.737434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.737434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.912349 (E_RNA)
where:
Base-Base interactions energy: -366.406
where: short stacking energy: -140.923
Base-Backbone interact. energy: -0.007
local terms energy: -144.499081
where:
bonds (distance) C4'-P energy: -19.842
bonds (distance) P-C4' energy: -26.859
flat angles C4'-P-C4' energy: -31.236
flat angles P-C4'-P energy: -20.689
tors. eta vs tors. theta energy: -45.873
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: 7
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -502.777910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.777910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.981272 (E_RNA)
where:
Base-Base interactions energy: -353.792
where: short stacking energy: -135.368
Base-Backbone interact. energy: -0.002
local terms energy: -150.191157
where:
bonds (distance) C4'-P energy: -28.565
bonds (distance) P-C4' energy: -28.609
flat angles C4'-P-C4' energy: -27.963
flat angles P-C4'-P energy: -20.170
tors. eta vs tors. theta energy: -44.885
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -502.741236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.741236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.934285 (E_RNA)
where:
Base-Base interactions energy: -365.709
where: short stacking energy: -139.341
Base-Backbone interact. energy: -0.008
local terms energy: -137.216553
where:
bonds (distance) C4'-P energy: -23.387
bonds (distance) P-C4' energy: -22.194
flat angles C4'-P-C4' energy: -27.088
flat angles P-C4'-P energy: -20.430
tors. eta vs tors. theta energy: -44.118
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -497.191637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.191637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.959157 (E_RNA)
where:
Base-Base interactions energy: -358.277
where: short stacking energy: -136.849
Base-Backbone interact. energy: -0.141
local terms energy: -139.541084
where:
bonds (distance) C4'-P energy: -18.158
bonds (distance) P-C4' energy: -24.764
flat angles C4'-P-C4' energy: -27.743
flat angles P-C4'-P energy: -21.437
tors. eta vs tors. theta energy: -47.439
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -485.316374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.316374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.787368 (E_RNA)
where:
Base-Base interactions energy: -344.528
where: short stacking energy: -126.045
Base-Backbone interact. energy: -0.012
local terms energy: -141.247497
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -26.123
flat angles C4'-P-C4' energy: -28.537
flat angles P-C4'-P energy: -17.092
tors. eta vs tors. theta energy: -44.988
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: 10, replica: 6
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -472.274127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.274127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.104763 (E_RNA)
where:
Base-Base interactions energy: -340.136
where: short stacking energy: -135.841
Base-Backbone interact. energy: -0.007
local terms energy: -133.306041
where:
bonds (distance) C4'-P energy: -25.291
bonds (distance) P-C4' energy: -21.649
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -15.020
tors. eta vs tors. theta energy: -41.412
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -543.360046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.360046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.856370 (E_RNA)
where:
Base-Base interactions energy: -383.065
where: short stacking energy: -150.545
Base-Backbone interact. energy: -0.020
local terms energy: -160.770926
where:
bonds (distance) C4'-P energy: -26.859
bonds (distance) P-C4' energy: -32.170
flat angles C4'-P-C4' energy: -35.414
flat angles P-C4'-P energy: -20.650
tors. eta vs tors. theta energy: -45.678
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -529.867448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.867448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.081869 (E_RNA)
where:
Base-Base interactions energy: -372.859
where: short stacking energy: -144.161
Base-Backbone interact. energy: -0.003
local terms energy: -157.443879
where:
bonds (distance) C4'-P energy: -26.910
bonds (distance) P-C4' energy: -28.980
flat angles C4'-P-C4' energy: -31.094
flat angles P-C4'-P energy: -21.559
tors. eta vs tors. theta energy: -48.900
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -519.670176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.670176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.248460 (E_RNA)
where:
Base-Base interactions energy: -370.691
where: short stacking energy: -142.815
Base-Backbone interact. energy: -0.002
local terms energy: -149.650901
where:
bonds (distance) C4'-P energy: -23.917
bonds (distance) P-C4' energy: -24.215
flat angles C4'-P-C4' energy: -31.789
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -47.352
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -536.227435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.227435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.743341 (E_RNA)
where:
Base-Base interactions energy: -373.463
where: short stacking energy: -146.185
Base-Backbone interact. energy: -0.088
local terms energy: -163.192787
where:
bonds (distance) C4'-P energy: -28.813
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -33.689
flat angles P-C4'-P energy: -23.752
tors. eta vs tors. theta energy: -49.411
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: 5, replica: 4
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -520.219636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.219636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.780299 (E_RNA)
where:
Base-Base interactions energy: -372.385
where: short stacking energy: -145.318
Base-Backbone interact. energy: -0.009
local terms energy: -149.100682
where:
bonds (distance) C4'-P energy: -24.353
bonds (distance) P-C4' energy: -26.948
flat angles C4'-P-C4' energy: -30.892
flat angles P-C4'-P energy: -19.038
tors. eta vs tors. theta energy: -47.870
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -511.327326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.327326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.637030 (E_RNA)
where:
Base-Base interactions energy: -364.258
where: short stacking energy: -142.935
Base-Backbone interact. energy: -0.005
local terms energy: -147.374723
where:
bonds (distance) C4'-P energy: -23.145
bonds (distance) P-C4' energy: -33.727
flat angles C4'-P-C4' energy: -25.484
flat angles P-C4'-P energy: -19.613
tors. eta vs tors. theta energy: -45.406
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: 305
Temperature: 1.200000
Total energy: -500.557486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.557486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.967322 (E_RNA)
where:
Base-Base interactions energy: -358.631
where: short stacking energy: -136.013
Base-Backbone interact. energy: -0.080
local terms energy: -143.607203
where:
bonds (distance) C4'-P energy: -29.583
bonds (distance) P-C4' energy: -17.621
flat angles C4'-P-C4' energy: -29.314
flat angles P-C4'-P energy: -17.515
tors. eta vs tors. theta energy: -49.575
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -499.061697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.061697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.645724 (E_RNA)
where:
Base-Base interactions energy: -359.001
where: short stacking energy: -137.465
Base-Backbone interact. energy: -0.076
local terms energy: -140.567985
where:
bonds (distance) C4'-P energy: -21.410
bonds (distance) P-C4' energy: -29.106
flat angles C4'-P-C4' energy: -26.767
flat angles P-C4'-P energy: -20.426
tors. eta vs tors. theta energy: -42.860
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: 5
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -483.543250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.543250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.768680 (E_RNA)
where:
Base-Base interactions energy: -348.711
where: short stacking energy: -124.091
Base-Backbone interact. energy: -0.008
local terms energy: -135.049528
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -22.310
flat angles C4'-P-C4' energy: -26.443
flat angles P-C4'-P energy: -16.795
tors. eta vs tors. theta energy: -44.869
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: 6
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -481.053457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.053457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.650375 (E_RNA)
where:
Base-Base interactions energy: -346.450
where: short stacking energy: -137.459
Base-Backbone interact. energy: -0.008
local terms energy: -135.193094
where:
bonds (distance) C4'-P energy: -18.544
bonds (distance) P-C4' energy: -21.516
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -23.634
tors. eta vs tors. theta energy: -43.051
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: 1, replica: 9
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -554.549240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.549240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.953786 (E_RNA)
where:
Base-Base interactions energy: -386.380
where: short stacking energy: -148.842
Base-Backbone interact. energy: -0.001
local terms energy: -168.572966
where:
bonds (distance) C4'-P energy: -26.683
bonds (distance) P-C4' energy: -34.213
flat angles C4'-P-C4' energy: -33.027
flat angles P-C4'-P energy: -23.179
tors. eta vs tors. theta energy: -51.471
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -547.609763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.609763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.755446 (E_RNA)
where:
Base-Base interactions energy: -382.725
where: short stacking energy: -143.753
Base-Backbone interact. energy: -0.000
local terms energy: -165.030739
where:
bonds (distance) C4'-P energy: -29.443
bonds (distance) P-C4' energy: -30.178
flat angles C4'-P-C4' energy: -30.280
flat angles P-C4'-P energy: -27.628
tors. eta vs tors. theta energy: -47.503
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -536.208472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.208472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.551699 (E_RNA)
where:
Base-Base interactions energy: -377.860
where: short stacking energy: -146.223
Base-Backbone interact. energy: -0.001
local terms energy: -158.690060
where:
bonds (distance) C4'-P energy: -30.747
bonds (distance) P-C4' energy: -27.005
flat angles C4'-P-C4' energy: -27.810
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -50.128
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -520.348654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.348654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.745884 (E_RNA)
where:
Base-Base interactions energy: -373.400
where: short stacking energy: -145.302
Base-Backbone interact. energy: -0.337
local terms energy: -147.682075
where:
bonds (distance) C4'-P energy: -26.352
bonds (distance) P-C4' energy: -25.160
flat angles C4'-P-C4' energy: -26.702
flat angles P-C4'-P energy: -24.051
tors. eta vs tors. theta energy: -45.417
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -517.861844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.861844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.171989 (E_RNA)
where:
Base-Base interactions energy: -361.904
where: short stacking energy: -140.032
Base-Backbone interact. energy: -0.486
local terms energy: -155.782191
where:
bonds (distance) C4'-P energy: -20.348
bonds (distance) P-C4' energy: -34.536
flat angles C4'-P-C4' energy: -27.553
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -48.649
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -502.391081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.391081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.214362 (E_RNA)
where:
Base-Base interactions energy: -355.178
where: short stacking energy: -137.607
Base-Backbone interact. energy: -0.036
local terms energy: -148.055381
where:
bonds (distance) C4'-P energy: -31.182
bonds (distance) P-C4' energy: -22.950
flat angles C4'-P-C4' energy: -32.293
flat angles P-C4'-P energy: -17.415
tors. eta vs tors. theta energy: -44.215
Dist. restrs. and SS energy: 0.823 (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: 3
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -511.413804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.413804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.739593 (E_RNA)
where:
Base-Base interactions energy: -361.816
where: short stacking energy: -139.500
Base-Backbone interact. energy: -0.001
local terms energy: -149.922679
where:
bonds (distance) C4'-P energy: -20.070
bonds (distance) P-C4' energy: -26.875
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -24.226
tors. eta vs tors. theta energy: -46.374
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: 7
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -486.980687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.980687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.875580 (E_RNA)
where:
Base-Base interactions energy: -342.272
where: short stacking energy: -132.152
Base-Backbone interact. energy: -0.004
local terms energy: -145.599151
where:
bonds (distance) C4'-P energy: -28.499
bonds (distance) P-C4' energy: -25.347
flat angles C4'-P-C4' energy: -29.615
flat angles P-C4'-P energy: -19.160
tors. eta vs tors. theta energy: -42.978
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: 6
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -471.616343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.616343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.415013 (E_RNA)
where:
Base-Base interactions energy: -335.797
where: short stacking energy: -137.690
Base-Backbone interact. energy: -0.004
local terms energy: -136.614865
where:
bonds (distance) C4'-P energy: -17.965
bonds (distance) P-C4' energy: -29.256
flat angles C4'-P-C4' energy: -27.557
flat angles P-C4'-P energy: -18.102
tors. eta vs tors. theta energy: -43.735
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -465.467250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.467250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.165222 (E_RNA)
where:
Base-Base interactions energy: -334.103
where: short stacking energy: -123.532
Base-Backbone interact. energy: -0.036
local terms energy: -132.026439
where:
bonds (distance) C4'-P energy: -21.500
bonds (distance) P-C4' energy: -25.301
flat angles C4'-P-C4' energy: -29.310
flat angles P-C4'-P energy: -13.202
tors. eta vs tors. theta energy: -42.714
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: 1, replica: 9
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -545.086302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.086302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.280421 (E_RNA)
where:
Base-Base interactions energy: -384.195
where: short stacking energy: -149.122
Base-Backbone interact. energy: -0.004
local terms energy: -161.081578
where:
bonds (distance) C4'-P energy: -27.023
bonds (distance) P-C4' energy: -32.183
flat angles C4'-P-C4' energy: -31.806
flat angles P-C4'-P energy: -20.823
tors. eta vs tors. theta energy: -49.247
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: 1
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -539.550578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.550578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.674807 (E_RNA)
where:
Base-Base interactions energy: -383.770
where: short stacking energy: -151.135
Base-Backbone interact. energy: -0.003
local terms energy: -155.901886
where:
bonds (distance) C4'-P energy: -26.383
bonds (distance) P-C4' energy: -24.087
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -23.957
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: 3, replica: 10
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -529.723734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.723734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.856756 (E_RNA)
where:
Base-Base interactions energy: -380.998
where: short stacking energy: -153.631
Base-Backbone interact. energy: -0.123
local terms energy: -148.735301
where:
bonds (distance) C4'-P energy: -27.673
bonds (distance) P-C4' energy: -21.338
flat angles C4'-P-C4' energy: -28.385
flat angles P-C4'-P energy: -21.467
tors. eta vs tors. theta energy: -49.872
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: 307
Temperature: 1.050000
Total energy: -522.724609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.724609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.324177 (E_RNA)
where:
Base-Base interactions energy: -367.579
where: short stacking energy: -148.341
Base-Backbone interact. energy: -0.003
local terms energy: -155.743002
where:
bonds (distance) C4'-P energy: -25.261
bonds (distance) P-C4' energy: -27.169
flat angles C4'-P-C4' energy: -32.027
flat angles P-C4'-P energy: -20.678
tors. eta vs tors. theta energy: -50.607
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: 5, replica: 8
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -514.350973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.350973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.847815 (E_RNA)
where:
Base-Base interactions energy: -371.016
where: short stacking energy: -147.429
Base-Backbone interact. energy: -0.008
local terms energy: -143.823910
where:
bonds (distance) C4'-P energy: -24.953
bonds (distance) P-C4' energy: -24.019
flat angles C4'-P-C4' energy: -26.318
flat angles P-C4'-P energy: -21.028
tors. eta vs tors. theta energy: -47.506
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: 3
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -511.384159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.384159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.764441 (E_RNA)
where:
Base-Base interactions energy: -358.973
where: short stacking energy: -145.233
Base-Backbone interact. energy: -0.003
local terms energy: -152.787650
where:
bonds (distance) C4'-P energy: -26.730
bonds (distance) P-C4' energy: -23.761
flat angles C4'-P-C4' energy: -30.638
flat angles P-C4'-P energy: -24.147
tors. eta vs tors. theta energy: -47.511
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -500.541208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.541208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.721192 (E_RNA)
where:
Base-Base interactions energy: -360.254
where: short stacking energy: -137.450
Base-Backbone interact. energy: -0.003
local terms energy: -143.077385
where:
bonds (distance) C4'-P energy: -24.168
bonds (distance) P-C4' energy: -28.769
flat angles C4'-P-C4' energy: -29.416
flat angles P-C4'-P energy: -18.197
tors. eta vs tors. theta energy: -42.528
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.613 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -484.417249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.417249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.939566 (E_RNA)
where:
Base-Base interactions energy: -353.292
where: short stacking energy: -131.525
Base-Backbone interact. energy: -0.001
local terms energy: -131.647137
where:
bonds (distance) C4'-P energy: -18.297
bonds (distance) P-C4' energy: -20.043
flat angles C4'-P-C4' energy: -29.484
flat angles P-C4'-P energy: -18.384
tors. eta vs tors. theta energy: -45.440
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -474.945838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.945838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.536326 (E_RNA)
where:
Base-Base interactions energy: -344.169
where: short stacking energy: -131.606
Base-Backbone interact. energy: -0.010
local terms energy: -131.357375
where:
bonds (distance) C4'-P energy: -30.179
bonds (distance) P-C4' energy: -22.023
flat angles C4'-P-C4' energy: -24.712
flat angles P-C4'-P energy: -15.749
tors. eta vs tors. theta energy: -38.694
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: 10, replica: 5
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -459.904849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.904849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.324481 (E_RNA)
where:
Base-Base interactions energy: -340.088
where: short stacking energy: -125.779
Base-Backbone interact. energy: -0.796
local terms energy: -119.440829
where:
bonds (distance) C4'-P energy: -3.698
bonds (distance) P-C4' energy: -27.390
flat angles C4'-P-C4' energy: -28.457
flat angles P-C4'-P energy: -19.340
tors. eta vs tors. theta energy: -40.555
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: 1, replica: 9
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -541.412751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.412751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.774683 (E_RNA)
where:
Base-Base interactions energy: -377.185
where: short stacking energy: -145.852
Base-Backbone interact. energy: -0.002
local terms energy: -164.587655
where:
bonds (distance) C4'-P energy: -31.095
bonds (distance) P-C4' energy: -32.512
flat angles C4'-P-C4' energy: -29.210
flat angles P-C4'-P energy: -23.044
tors. eta vs tors. theta energy: -48.727
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: 1
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -546.529041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.529041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.580055 (E_RNA)
where:
Base-Base interactions energy: -389.411
where: short stacking energy: -151.783
Base-Backbone interact. energy: -0.023
local terms energy: -157.145643
where:
bonds (distance) C4'-P energy: -26.956
bonds (distance) P-C4' energy: -25.611
flat angles C4'-P-C4' energy: -29.411
flat angles P-C4'-P energy: -26.340
tors. eta vs tors. theta energy: -48.828
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: 2
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -539.120909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.120909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.477602 (E_RNA)
where:
Base-Base interactions energy: -377.994
where: short stacking energy: -149.335
Base-Backbone interact. energy: -0.145
local terms energy: -161.339068
where:
bonds (distance) C4'-P energy: -33.149
bonds (distance) P-C4' energy: -23.464
flat angles C4'-P-C4' energy: -33.505
flat angles P-C4'-P energy: -21.955
tors. eta vs tors. theta energy: -49.266
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: 4, replica: 10
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -520.193345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.193345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.806397 (E_RNA)
where:
Base-Base interactions energy: -362.078
where: short stacking energy: -142.922
Base-Backbone interact. energy: -0.016
local terms energy: -158.712549
where:
bonds (distance) C4'-P energy: -21.954
bonds (distance) P-C4' energy: -30.747
flat angles C4'-P-C4' energy: -33.523
flat angles P-C4'-P energy: -20.751
tors. eta vs tors. theta energy: -51.738
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -519.073978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.073978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.662019 (E_RNA)
where:
Base-Base interactions energy: -366.325
where: short stacking energy: -140.152
Base-Backbone interact. energy: -0.014
local terms energy: -153.322311
where:
bonds (distance) C4'-P energy: -27.418
bonds (distance) P-C4' energy: -27.580
flat angles C4'-P-C4' energy: -30.581
flat angles P-C4'-P energy: -22.239
tors. eta vs tors. theta energy: -45.505
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -508.152616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.152616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.682684 (E_RNA)
where:
Base-Base interactions energy: -354.499
where: short stacking energy: -139.003
Base-Backbone interact. energy: -0.002
local terms energy: -154.181111
where:
bonds (distance) C4'-P energy: -24.090
bonds (distance) P-C4' energy: -30.893
flat angles C4'-P-C4' energy: -31.355
flat angles P-C4'-P energy: -19.826
tors. eta vs tors. theta energy: -48.018
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -504.305705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.305705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.763004 (E_RNA)
where:
Base-Base interactions energy: -355.733
where: short stacking energy: -134.227
Base-Backbone interact. energy: -0.197
local terms energy: -148.907891
where:
bonds (distance) C4'-P energy: -23.698
bonds (distance) P-C4' energy: -26.598
flat angles C4'-P-C4' energy: -30.952
flat angles P-C4'-P energy: -22.206
tors. eta vs tors. theta energy: -45.454
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -488.391605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.391605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.008881 (E_RNA)
where:
Base-Base interactions energy: -356.634
where: short stacking energy: -138.467
Base-Backbone interact. energy: 0.728
local terms energy: -133.103397
where:
bonds (distance) C4'-P energy: -16.025
bonds (distance) P-C4' energy: -19.357
flat angles C4'-P-C4' energy: -28.177
flat angles P-C4'-P energy: -21.440
tors. eta vs tors. theta energy: -48.104
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: 9, replica: 5
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -488.231138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.231138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.547748 (E_RNA)
where:
Base-Base interactions energy: -356.112
where: short stacking energy: -131.873
Base-Backbone interact. energy: -0.292
local terms energy: -132.143985
where:
bonds (distance) C4'-P energy: -16.706
bonds (distance) P-C4' energy: -20.579
flat angles C4'-P-C4' energy: -30.705
flat angles P-C4'-P energy: -21.027
tors. eta vs tors. theta energy: -43.127
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -469.968474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.968474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.186024 (E_RNA)
where:
Base-Base interactions energy: -346.592
where: short stacking energy: -139.586
Base-Backbone interact. energy: -0.171
local terms energy: -123.423120
where:
bonds (distance) C4'-P energy: -20.956
bonds (distance) P-C4' energy: -20.024
flat angles C4'-P-C4' energy: -25.179
flat angles P-C4'-P energy: -15.536
tors. eta vs tors. theta energy: -41.728
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: 1, replica: 9
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -544.733902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.733902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.939507 (E_RNA)
where:
Base-Base interactions energy: -387.006
where: short stacking energy: -155.674
Base-Backbone interact. energy: -0.005
local terms energy: -157.928284
where:
bonds (distance) C4'-P energy: -19.209
bonds (distance) P-C4' energy: -31.707
flat angles C4'-P-C4' energy: -31.859
flat angles P-C4'-P energy: -23.353
tors. eta vs tors. theta energy: -51.801
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: 309
Temperature: 0.950000
Total energy: -548.667666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.667666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.547432 (E_RNA)
where:
Base-Base interactions energy: -387.481
where: short stacking energy: -155.081
Base-Backbone interact. energy: -0.000
local terms energy: -162.065661
where:
bonds (distance) C4'-P energy: -27.860
bonds (distance) P-C4' energy: -31.562
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -23.553
tors. eta vs tors. theta energy: -50.217
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: 3, replica: 2
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -529.938128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.938128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.164704 (E_RNA)
where:
Base-Base interactions energy: -381.802
where: short stacking energy: -151.184
Base-Backbone interact. energy: -0.126
local terms energy: -148.236799
where:
bonds (distance) C4'-P energy: -24.546
bonds (distance) P-C4' energy: -26.352
flat angles C4'-P-C4' energy: -31.129
flat angles P-C4'-P energy: -18.329
tors. eta vs tors. theta energy: -47.881
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: 10
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -512.536366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.536366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.157560 (E_RNA)
where:
Base-Base interactions energy: -363.351
where: short stacking energy: -144.194
Base-Backbone interact. energy: -0.002
local terms energy: -149.804031
where:
bonds (distance) C4'-P energy: -19.188
bonds (distance) P-C4' energy: -26.751
flat angles C4'-P-C4' energy: -34.599
flat angles P-C4'-P energy: -20.794
tors. eta vs tors. theta energy: -48.472
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -514.861661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.861661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.308180 (E_RNA)
where:
Base-Base interactions energy: -364.120
where: short stacking energy: -142.413
Base-Backbone interact. energy: -0.578
local terms energy: -150.729369
where:
bonds (distance) C4'-P energy: -25.157
bonds (distance) P-C4' energy: -30.511
flat angles C4'-P-C4' energy: -25.701
flat angles P-C4'-P energy: -21.405
tors. eta vs tors. theta energy: -47.956
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -511.152875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.152875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.290374 (E_RNA)
where:
Base-Base interactions energy: -364.990
where: short stacking energy: -141.391
Base-Backbone interact. energy: -0.004
local terms energy: -146.295974
where:
bonds (distance) C4'-P energy: -25.539
bonds (distance) P-C4' energy: -27.668
flat angles C4'-P-C4' energy: -26.335
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -43.578
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -501.367846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.367846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.180713 (E_RNA)
where:
Base-Base interactions energy: -362.045
where: short stacking energy: -139.786
Base-Backbone interact. energy: -0.002
local terms energy: -140.133926
where:
bonds (distance) C4'-P energy: -22.836
bonds (distance) P-C4' energy: -19.803
flat angles C4'-P-C4' energy: -28.483
flat angles P-C4'-P energy: -20.029
tors. eta vs tors. theta energy: -48.983
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: 8, replica: 5
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -499.188399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.188399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.857786 (E_RNA)
where:
Base-Base interactions energy: -364.007
where: short stacking energy: -139.421
Base-Backbone interact. energy: -0.620
local terms energy: -135.230819
where:
bonds (distance) C4'-P energy: -18.390
bonds (distance) P-C4' energy: -23.140
flat angles C4'-P-C4' energy: -28.553
flat angles P-C4'-P energy: -19.146
tors. eta vs tors. theta energy: -46.001
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: 9, replica: 4
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -476.846803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.846803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.669329 (E_RNA)
where:
Base-Base interactions energy: -343.455
where: short stacking energy: -131.354
Base-Backbone interact. energy: -0.303
local terms energy: -133.912187
where:
bonds (distance) C4'-P energy: -18.398
bonds (distance) P-C4' energy: -27.452
flat angles C4'-P-C4' energy: -20.613
flat angles P-C4'-P energy: -20.757
tors. eta vs tors. theta energy: -46.694
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: 10, replica: 6
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -471.527030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.527030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.812244 (E_RNA)
where:
Base-Base interactions energy: -353.720
where: short stacking energy: -128.235
Base-Backbone interact. energy: 0.009
local terms energy: -118.101219
where:
bonds (distance) C4'-P energy: -17.624
bonds (distance) P-C4' energy: -14.060
flat angles C4'-P-C4' energy: -27.673
flat angles P-C4'-P energy: -16.223
tors. eta vs tors. theta energy: -42.522
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: 1
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -550.209833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.209833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.075962 (E_RNA)
where:
Base-Base interactions energy: -385.833
where: short stacking energy: -150.577
Base-Backbone interact. energy: -0.010
local terms energy: -165.232155
where:
bonds (distance) C4'-P energy: -31.588
bonds (distance) P-C4' energy: -31.589
flat angles C4'-P-C4' energy: -28.819
flat angles P-C4'-P energy: -24.659
tors. eta vs tors. theta energy: -48.577
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: 2, replica: 9
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -535.460052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.460052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.579794 (E_RNA)
where:
Base-Base interactions energy: -378.096
where: short stacking energy: -152.732
Base-Backbone interact. energy: -0.001
local terms energy: -157.482170
where:
bonds (distance) C4'-P energy: -17.259
bonds (distance) P-C4' energy: -30.762
flat angles C4'-P-C4' energy: -34.337
flat angles P-C4'-P energy: -26.692
tors. eta vs tors. theta energy: -48.431
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: 310
Temperature: 1.000000
Total energy: -535.820646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.820646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.130329 (E_RNA)
where:
Base-Base interactions energy: -377.593
where: short stacking energy: -150.462
Base-Backbone interact. energy: -0.005
local terms energy: -159.532656
where:
bonds (distance) C4'-P energy: -29.885
bonds (distance) P-C4' energy: -23.903
flat angles C4'-P-C4' energy: -33.388
flat angles P-C4'-P energy: -24.556
tors. eta vs tors. theta energy: -47.801
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -524.400099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.400099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.962121 (E_RNA)
where:
Base-Base interactions energy: -368.323
where: short stacking energy: -145.436
Base-Backbone interact. energy: -0.881
local terms energy: -155.758149
where:
bonds (distance) C4'-P energy: -21.988
bonds (distance) P-C4' energy: -27.770
flat angles C4'-P-C4' energy: -33.125
flat angles P-C4'-P energy: -27.081
tors. eta vs tors. theta energy: -45.795
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: 5, replica: 8
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -512.386181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.386181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.846330 (E_RNA)
where:
Base-Base interactions energy: -381.272
where: short stacking energy: -149.089
Base-Backbone interact. energy: -0.060
local terms energy: -131.514231
where:
bonds (distance) C4'-P energy: -19.885
bonds (distance) P-C4' energy: -16.804
flat angles C4'-P-C4' energy: -27.468
flat angles P-C4'-P energy: -20.979
tors. eta vs tors. theta energy: -46.378
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -505.913987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.913987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.331137 (E_RNA)
where:
Base-Base interactions energy: -361.225
where: short stacking energy: -142.199
Base-Backbone interact. energy: 0.376
local terms energy: -145.482860
where:
bonds (distance) C4'-P energy: -24.344
bonds (distance) P-C4' energy: -22.009
flat angles C4'-P-C4' energy: -31.585
flat angles P-C4'-P energy: -21.184
tors. eta vs tors. theta energy: -46.361
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -503.713707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.713707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.208031 (E_RNA)
where:
Base-Base interactions energy: -352.577
where: short stacking energy: -137.191
Base-Backbone interact. energy: -0.003
local terms energy: -151.627540
where:
bonds (distance) C4'-P energy: -30.840
bonds (distance) P-C4' energy: -27.088
flat angles C4'-P-C4' energy: -28.219
flat angles P-C4'-P energy: -16.000
tors. eta vs tors. theta energy: -49.479
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: 3
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -493.938686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.938686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.439313 (E_RNA)
where:
Base-Base interactions energy: -344.911
where: short stacking energy: -131.592
Base-Backbone interact. energy: -0.496
local terms energy: -149.032029
where:
bonds (distance) C4'-P energy: -28.962
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -27.576
flat angles P-C4'-P energy: -18.554
tors. eta vs tors. theta energy: -44.880
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -480.688533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.688533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.929610 (E_RNA)
where:
Base-Base interactions energy: -336.009
where: short stacking energy: -128.029
Base-Backbone interact. energy: -0.333
local terms energy: -144.587220
where:
bonds (distance) C4'-P energy: -24.784
bonds (distance) P-C4' energy: -27.474
flat angles C4'-P-C4' energy: -24.873
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -45.061
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -483.466165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.466165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.884620 (E_RNA)
where:
Base-Base interactions energy: -347.270
where: short stacking energy: -131.048
Base-Backbone interact. energy: -0.154
local terms energy: -136.460371
where:
bonds (distance) C4'-P energy: -26.229
bonds (distance) P-C4' energy: -19.390
flat angles C4'-P-C4' energy: -24.957
flat angles P-C4'-P energy: -18.673
tors. eta vs tors. theta energy: -47.212
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -539.552147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.552147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.684678 (E_RNA)
where:
Base-Base interactions energy: -384.715
where: short stacking energy: -149.974
Base-Backbone interact. energy: -0.001
local terms energy: -156.213997
where:
bonds (distance) C4'-P energy: -27.626
bonds (distance) P-C4' energy: -26.157
flat angles C4'-P-C4' energy: -29.004
flat angles P-C4'-P energy: -24.140
tors. eta vs tors. theta energy: -49.287
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -539.161659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.161659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.412644 (E_RNA)
where:
Base-Base interactions energy: -378.735
where: short stacking energy: -145.557
Base-Backbone interact. energy: -0.002
local terms energy: -160.675064
where:
bonds (distance) C4'-P energy: -28.395
bonds (distance) P-C4' energy: -27.946
flat angles C4'-P-C4' energy: -27.847
flat angles P-C4'-P energy: -26.792
tors. eta vs tors. theta energy: -49.695
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: 9
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -533.672815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.672815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.345818 (E_RNA)
where:
Base-Base interactions energy: -387.608
where: short stacking energy: -151.587
Base-Backbone interact. energy: -0.002
local terms energy: -146.735708
where:
bonds (distance) C4'-P energy: -19.830
bonds (distance) P-C4' energy: -25.615
flat angles C4'-P-C4' energy: -34.771
flat angles P-C4'-P energy: -18.725
tors. eta vs tors. theta energy: -47.795
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: 4, replica: 10
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -526.523180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.523180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.777850 (E_RNA)
where:
Base-Base interactions energy: -372.861
where: short stacking energy: -146.625
Base-Backbone interact. energy: -0.578
local terms energy: -154.180759
where:
bonds (distance) C4'-P energy: -24.615
bonds (distance) P-C4' energy: -26.943
flat angles C4'-P-C4' energy: -29.862
flat angles P-C4'-P energy: -23.951
tors. eta vs tors. theta energy: -48.809
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -508.933162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.933162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.378105 (E_RNA)
where:
Base-Base interactions energy: -366.957
where: short stacking energy: -144.117
Base-Backbone interact. energy: -0.009
local terms energy: -142.412321
where:
bonds (distance) C4'-P energy: -16.862
bonds (distance) P-C4' energy: -26.260
flat angles C4'-P-C4' energy: -28.554
flat angles P-C4'-P energy: -23.142
tors. eta vs tors. theta energy: -47.595
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -496.260141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.260141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.633388 (E_RNA)
where:
Base-Base interactions energy: -354.990
where: short stacking energy: -136.902
Base-Backbone interact. energy: -0.019
local terms energy: -141.623966
where:
bonds (distance) C4'-P energy: -26.503
bonds (distance) P-C4' energy: -30.135
flat angles C4'-P-C4' energy: -22.910
flat angles P-C4'-P energy: -19.683
tors. eta vs tors. theta energy: -42.393
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -506.539264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.539264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.280789 (E_RNA)
where:
Base-Base interactions energy: -351.505
where: short stacking energy: -135.868
Base-Backbone interact. energy: -0.114
local terms energy: -156.931397
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -27.666
flat angles C4'-P-C4' energy: -30.427
flat angles P-C4'-P energy: -24.885
tors. eta vs tors. theta energy: -46.915
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -490.572257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.572257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.586742 (E_RNA)
where:
Base-Base interactions energy: -349.536
where: short stacking energy: -138.126
Base-Backbone interact. energy: -0.001
local terms energy: -142.049576
where:
bonds (distance) C4'-P energy: -26.579
bonds (distance) P-C4' energy: -26.770
flat angles C4'-P-C4' energy: -25.342
flat angles P-C4'-P energy: -20.353
tors. eta vs tors. theta energy: -43.005
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -480.144907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.144907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.434487 (E_RNA)
where:
Base-Base interactions energy: -341.773
where: short stacking energy: -125.964
Base-Backbone interact. energy: -0.069
local terms energy: -138.592589
where:
bonds (distance) C4'-P energy: -24.661
bonds (distance) P-C4' energy: -30.690
flat angles C4'-P-C4' energy: -24.207
flat angles P-C4'-P energy: -19.301
tors. eta vs tors. theta energy: -39.734
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -472.474250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.474250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.904676 (E_RNA)
where:
Base-Base interactions energy: -339.669
where: short stacking energy: -132.047
Base-Backbone interact. energy: -0.012
local terms energy: -133.224190
where:
bonds (distance) C4'-P energy: -18.663
bonds (distance) P-C4' energy: -26.405
flat angles C4'-P-C4' energy: -26.612
flat angles P-C4'-P energy: -20.529
tors. eta vs tors. theta energy: -41.016
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -542.928419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.928419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.839253 (E_RNA)
where:
Base-Base interactions energy: -387.239
where: short stacking energy: -151.457
Base-Backbone interact. energy: -0.178
local terms energy: -156.421742
where:
bonds (distance) C4'-P energy: -27.977
bonds (distance) P-C4' energy: -30.144
flat angles C4'-P-C4' energy: -29.653
flat angles P-C4'-P energy: -21.685
tors. eta vs tors. theta energy: -46.962
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: 2, replica: 2
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -540.042499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.042499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.285256 (E_RNA)
where:
Base-Base interactions energy: -381.068
where: short stacking energy: -146.235
Base-Backbone interact. energy: -0.001
local terms energy: -159.216495
where:
bonds (distance) C4'-P energy: -30.303
bonds (distance) P-C4' energy: -23.082
flat angles C4'-P-C4' energy: -31.612
flat angles P-C4'-P energy: -26.614
tors. eta vs tors. theta energy: -47.605
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: 312
Temperature: 1.000000
Total energy: -520.998408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.998408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.228676 (E_RNA)
where:
Base-Base interactions energy: -374.375
where: short stacking energy: -140.159
Base-Backbone interact. energy: -0.002
local terms energy: -148.077666
where:
bonds (distance) C4'-P energy: -23.527
bonds (distance) P-C4' energy: -30.306
flat angles C4'-P-C4' energy: -27.094
flat angles P-C4'-P energy: -22.617
tors. eta vs tors. theta energy: -44.533
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -525.832757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.832757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.143724 (E_RNA)
where:
Base-Base interactions energy: -376.795
where: short stacking energy: -149.564
Base-Backbone interact. energy: -0.007
local terms energy: -149.342189
where:
bonds (distance) C4'-P energy: -22.774
bonds (distance) P-C4' energy: -23.474
flat angles C4'-P-C4' energy: -31.187
flat angles P-C4'-P energy: -22.906
tors. eta vs tors. theta energy: -49.001
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: 8
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -496.702057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.702057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.489394 (E_RNA)
where:
Base-Base interactions energy: -346.146
where: short stacking energy: -132.673
Base-Backbone interact. energy: -0.011
local terms energy: -151.332216
where:
bonds (distance) C4'-P energy: -24.181
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -29.686
flat angles P-C4'-P energy: -23.368
tors. eta vs tors. theta energy: -45.726
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -503.142799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.142799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.649026 (E_RNA)
where:
Base-Base interactions energy: -361.477
where: short stacking energy: -142.330
Base-Backbone interact. energy: -0.023
local terms energy: -142.148501
where:
bonds (distance) C4'-P energy: -16.980
bonds (distance) P-C4' energy: -23.808
flat angles C4'-P-C4' energy: -31.466
flat angles P-C4'-P energy: -23.294
tors. eta vs tors. theta energy: -46.600
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: 4
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -504.040127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.040127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.312357 (E_RNA)
where:
Base-Base interactions energy: -356.585
where: short stacking energy: -139.422
Base-Backbone interact. energy: -0.008
local terms energy: -147.719305
where:
bonds (distance) C4'-P energy: -25.026
bonds (distance) P-C4' energy: -30.379
flat angles C4'-P-C4' energy: -28.911
flat angles P-C4'-P energy: -19.028
tors. eta vs tors. theta energy: -44.374
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: 7
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -485.538699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.538699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.830043 (E_RNA)
where:
Base-Base interactions energy: -356.238
where: short stacking energy: -139.881
Base-Backbone interact. energy: -0.000
local terms energy: -129.591267
where:
bonds (distance) C4'-P energy: -14.367
bonds (distance) P-C4' energy: -21.658
flat angles C4'-P-C4' energy: -28.015
flat angles P-C4'-P energy: -19.687
tors. eta vs tors. theta energy: -45.864
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -481.163525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.163525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.139348 (E_RNA)
where:
Base-Base interactions energy: -341.508
where: short stacking energy: -133.351
Base-Backbone interact. energy: -0.032
local terms energy: -140.599289
where:
bonds (distance) C4'-P energy: -27.623
bonds (distance) P-C4' energy: -25.786
flat angles C4'-P-C4' energy: -25.642
flat angles P-C4'-P energy: -18.096
tors. eta vs tors. theta energy: -43.453
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -466.143274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.143274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.843282 (E_RNA)
where:
Base-Base interactions energy: -338.345
where: short stacking energy: -130.426
Base-Backbone interact. energy: -0.003
local terms energy: -128.495209
where:
bonds (distance) C4'-P energy: -24.058
bonds (distance) P-C4' energy: -10.658
flat angles C4'-P-C4' energy: -28.846
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -43.405
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: 1, replica: 1
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -544.879669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.879669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.089451 (E_RNA)
where:
Base-Base interactions energy: -372.175
where: short stacking energy: -146.065
Base-Backbone interact. energy: -0.009
local terms energy: -172.905229
where:
bonds (distance) C4'-P energy: -33.998
bonds (distance) P-C4' energy: -35.092
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -48.654
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: 10
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -542.388125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.388125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.462222 (E_RNA)
where:
Base-Base interactions energy: -383.601
where: short stacking energy: -146.350
Base-Backbone interact. energy: -0.001
local terms energy: -158.859871
where:
bonds (distance) C4'-P energy: -22.888
bonds (distance) P-C4' energy: -30.962
flat angles C4'-P-C4' energy: -32.462
flat angles P-C4'-P energy: -24.292
tors. eta vs tors. theta energy: -48.256
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -533.934843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.934843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.343531 (E_RNA)
where:
Base-Base interactions energy: -373.969
where: short stacking energy: -148.852
Base-Backbone interact. energy: -0.001
local terms energy: -160.372659
where:
bonds (distance) C4'-P energy: -28.416
bonds (distance) P-C4' energy: -24.510
flat angles C4'-P-C4' energy: -34.016
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -49.600
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -526.940815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.940815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.308655 (E_RNA)
where:
Base-Base interactions energy: -379.572
where: short stacking energy: -148.076
Base-Backbone interact. energy: -0.007
local terms energy: -147.729705
where:
bonds (distance) C4'-P energy: -24.090
bonds (distance) P-C4' energy: -28.951
flat angles C4'-P-C4' energy: -27.183
flat angles P-C4'-P energy: -20.048
tors. eta vs tors. theta energy: -47.456
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: 5, replica: 8
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -508.023807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.023807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.091731 (E_RNA)
where:
Base-Base interactions energy: -359.048
where: short stacking energy: -136.308
Base-Backbone interact. energy: -0.005
local terms energy: -150.232701
where:
bonds (distance) C4'-P energy: -29.639
bonds (distance) P-C4' energy: -26.462
flat angles C4'-P-C4' energy: -23.344
flat angles P-C4'-P energy: -24.228
tors. eta vs tors. theta energy: -46.561
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -511.700583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.700583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.868378 (E_RNA)
where:
Base-Base interactions energy: -368.851
where: short stacking energy: -139.343
Base-Backbone interact. energy: -0.123
local terms energy: -144.411169
where:
bonds (distance) C4'-P energy: -23.590
bonds (distance) P-C4' energy: -27.716
flat angles C4'-P-C4' energy: -26.945
flat angles P-C4'-P energy: -22.193
tors. eta vs tors. theta energy: -43.967
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -506.881746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.881746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.288704 (E_RNA)
where:
Base-Base interactions energy: -373.500
where: short stacking energy: -148.248
Base-Backbone interact. energy: -0.748
local terms energy: -133.040492
where:
bonds (distance) C4'-P energy: -21.012
bonds (distance) P-C4' energy: -21.624
flat angles C4'-P-C4' energy: -26.946
flat angles P-C4'-P energy: -17.223
tors. eta vs tors. theta energy: -46.235
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -484.676636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.676636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.486074 (E_RNA)
where:
Base-Base interactions energy: -343.677
where: short stacking energy: -133.125
Base-Backbone interact. energy: 0.004
local terms energy: -141.812927
where:
bonds (distance) C4'-P energy: -24.098
bonds (distance) P-C4' energy: -24.489
flat angles C4'-P-C4' energy: -29.806
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -43.803
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: 7
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -473.153653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.153653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.723372 (E_RNA)
where:
Base-Base interactions energy: -343.318
where: short stacking energy: -134.882
Base-Backbone interact. energy: -0.207
local terms energy: -133.219997
where:
bonds (distance) C4'-P energy: -23.900
bonds (distance) P-C4' energy: -22.142
flat angles C4'-P-C4' energy: -27.715
flat angles P-C4'-P energy: -13.610
tors. eta vs tors. theta energy: -45.853
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.022 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -473.501258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.501258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.159443 (E_RNA)
where:
Base-Base interactions energy: -339.171
where: short stacking energy: -129.691
Base-Backbone interact. energy: -0.002
local terms energy: -134.986046
where:
bonds (distance) C4'-P energy: -17.416
bonds (distance) P-C4' energy: -28.360
flat angles C4'-P-C4' energy: -26.288
flat angles P-C4'-P energy: -22.015
tors. eta vs tors. theta energy: -40.907
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -553.878981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.878981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.463719 (E_RNA)
where:
Base-Base interactions energy: -392.325
where: short stacking energy: -152.573
Base-Backbone interact. energy: -0.468
local terms energy: -162.670246
where:
bonds (distance) C4'-P energy: -33.926
bonds (distance) P-C4' energy: -27.242
flat angles C4'-P-C4' energy: -24.372
flat angles P-C4'-P energy: -26.776
tors. eta vs tors. theta energy: -50.355
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -535.443036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.443036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.705573 (E_RNA)
where:
Base-Base interactions energy: -367.979
where: short stacking energy: -141.088
Base-Backbone interact. energy: -0.000
local terms energy: -167.726624
where:
bonds (distance) C4'-P energy: -31.385
bonds (distance) P-C4' energy: -28.856
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -27.797
tors. eta vs tors. theta energy: -47.515
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -533.424355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.424355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.092815 (E_RNA)
where:
Base-Base interactions energy: -381.875
where: short stacking energy: -150.095
Base-Backbone interact. energy: -0.323
local terms energy: -151.895092
where:
bonds (distance) C4'-P energy: -29.617
bonds (distance) P-C4' energy: -24.792
flat angles C4'-P-C4' energy: -30.394
flat angles P-C4'-P energy: -21.518
tors. eta vs tors. theta energy: -45.573
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: 4, replica: 9
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -521.487663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.487663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.704653 (E_RNA)
where:
Base-Base interactions energy: -373.765
where: short stacking energy: -143.615
Base-Backbone interact. energy: -0.003
local terms energy: -147.935744
where:
bonds (distance) C4'-P energy: -21.052
bonds (distance) P-C4' energy: -29.490
flat angles C4'-P-C4' energy: -30.455
flat angles P-C4'-P energy: -18.840
tors. eta vs tors. theta energy: -48.099
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: 8
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -519.102206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.102206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.981585 (E_RNA)
where:
Base-Base interactions energy: -373.071
where: short stacking energy: -149.796
Base-Backbone interact. energy: -0.001
local terms energy: -149.258094
where:
bonds (distance) C4'-P energy: -22.823
bonds (distance) P-C4' energy: -21.969
flat angles C4'-P-C4' energy: -31.022
flat angles P-C4'-P energy: -26.887
tors. eta vs tors. theta energy: -46.558
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.349 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -510.138461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.138461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.021096 (E_RNA)
where:
Base-Base interactions energy: -371.270
where: short stacking energy: -142.664
Base-Backbone interact. energy: -0.156
local terms energy: -139.595340
where:
bonds (distance) C4'-P energy: -23.965
bonds (distance) P-C4' energy: -15.660
flat angles C4'-P-C4' energy: -30.743
flat angles P-C4'-P energy: -20.305
tors. eta vs tors. theta energy: -48.923
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -502.593672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.593672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.849368 (E_RNA)
where:
Base-Base interactions energy: -357.801
where: short stacking energy: -131.786
Base-Backbone interact. energy: -0.006
local terms energy: -145.042294
where:
bonds (distance) C4'-P energy: -25.800
bonds (distance) P-C4' energy: -18.853
flat angles C4'-P-C4' energy: -33.456
flat angles P-C4'-P energy: -21.579
tors. eta vs tors. theta energy: -45.355
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -489.551881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.551881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.888097 (E_RNA)
where:
Base-Base interactions energy: -350.920
where: short stacking energy: -138.844
Base-Backbone interact. energy: 2.311
local terms energy: -141.278747
where:
bonds (distance) C4'-P energy: -26.836
bonds (distance) P-C4' energy: -18.225
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -21.408
tors. eta vs tors. theta energy: -43.709
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: 7
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -478.604551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.604551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.540196 (E_RNA)
where:
Base-Base interactions energy: -341.933
where: short stacking energy: -136.345
Base-Backbone interact. energy: -0.000
local terms energy: -139.786953
where:
bonds (distance) C4'-P energy: -22.285
bonds (distance) P-C4' energy: -22.400
flat angles C4'-P-C4' energy: -33.822
flat angles P-C4'-P energy: -18.562
tors. eta vs tors. theta energy: -42.718
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -470.798414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.798414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.371818 (E_RNA)
where:
Base-Base interactions energy: -336.455
where: short stacking energy: -125.093
Base-Backbone interact. energy: -0.068
local terms energy: -135.849378
where:
bonds (distance) C4'-P energy: -25.436
bonds (distance) P-C4' energy: -28.309
flat angles C4'-P-C4' energy: -22.477
flat angles P-C4'-P energy: -19.317
tors. eta vs tors. theta energy: -40.310
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -545.097930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.097930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.399384 (E_RNA)
where:
Base-Base interactions energy: -385.983
where: short stacking energy: -151.386
Base-Backbone interact. energy: -0.006
local terms energy: -159.410472
where:
bonds (distance) C4'-P energy: -29.498
bonds (distance) P-C4' energy: -30.752
flat angles C4'-P-C4' energy: -27.444
flat angles P-C4'-P energy: -23.055
tors. eta vs tors. theta energy: -48.662
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: 2, replica: 1
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -537.915310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.915310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.019311 (E_RNA)
where:
Base-Base interactions energy: -373.544
where: short stacking energy: -147.142
Base-Backbone interact. energy: -0.721
local terms energy: -163.753851
where:
bonds (distance) C4'-P energy: -27.850
bonds (distance) P-C4' energy: -31.516
flat angles C4'-P-C4' energy: -28.948
flat angles P-C4'-P energy: -26.176
tors. eta vs tors. theta energy: -49.263
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -534.965486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.965486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.233089 (E_RNA)
where:
Base-Base interactions energy: -381.558
where: short stacking energy: -150.339
Base-Backbone interact. energy: -0.005
local terms energy: -153.669315
where:
bonds (distance) C4'-P energy: -23.365
bonds (distance) P-C4' energy: -24.744
flat angles C4'-P-C4' energy: -32.960
flat angles P-C4'-P energy: -23.312
tors. eta vs tors. theta energy: -49.288
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -536.284995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.284995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.522930 (E_RNA)
where:
Base-Base interactions energy: -375.579
where: short stacking energy: -150.705
Base-Backbone interact. energy: -0.000
local terms energy: -161.944134
where:
bonds (distance) C4'-P energy: -27.269
bonds (distance) P-C4' energy: -28.536
flat angles C4'-P-C4' energy: -33.620
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -49.009
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: 5, replica: 8
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -516.428544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.428544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.958238 (E_RNA)
where:
Base-Base interactions energy: -363.696
where: short stacking energy: -144.259
Base-Backbone interact. energy: -0.401
local terms energy: -152.925376
where:
bonds (distance) C4'-P energy: -28.922
bonds (distance) P-C4' energy: -16.923
flat angles C4'-P-C4' energy: -34.432
flat angles P-C4'-P energy: -25.933
tors. eta vs tors. theta energy: -46.716
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -513.942862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.942862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.261240 (E_RNA)
where:
Base-Base interactions energy: -369.761
where: short stacking energy: -138.646
Base-Backbone interact. energy: -0.002
local terms energy: -144.498787
where:
bonds (distance) C4'-P energy: -26.935
bonds (distance) P-C4' energy: -23.149
flat angles C4'-P-C4' energy: -29.270
flat angles P-C4'-P energy: -18.767
tors. eta vs tors. theta energy: -46.377
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: 315
Temperature: 1.200000
Total energy: -507.320611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.320611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.594016 (E_RNA)
where:
Base-Base interactions energy: -356.813
where: short stacking energy: -135.147
Base-Backbone interact. energy: -0.001
local terms energy: -150.936039
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -27.593
flat angles C4'-P-C4' energy: -30.491
flat angles P-C4'-P energy: -16.360
tors. eta vs tors. theta energy: -49.422
Dist. restrs. and SS energy: 0.273 (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: 315
Temperature: 1.250000
Total energy: -492.823515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.823515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.782912 (E_RNA)
where:
Base-Base interactions energy: -351.607
where: short stacking energy: -130.842
Base-Backbone interact. energy: -0.002
local terms energy: -142.919508
where:
bonds (distance) C4'-P energy: -24.933
bonds (distance) P-C4' energy: -27.964
flat angles C4'-P-C4' energy: -28.898
flat angles P-C4'-P energy: -16.484
tors. eta vs tors. theta energy: -44.640
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -483.498374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.498374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.049918 (E_RNA)
where:
Base-Base interactions energy: -344.721
where: short stacking energy: -120.736
Base-Backbone interact. energy: -0.007
local terms energy: -139.322132
where:
bonds (distance) C4'-P energy: -24.557
bonds (distance) P-C4' energy: -19.002
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -26.039
tors. eta vs tors. theta energy: -39.846
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -469.224270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.224270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.745019 (E_RNA)
where:
Base-Base interactions energy: -343.878
where: short stacking energy: -129.218
Base-Backbone interact. energy: -0.009
local terms energy: -125.857331
where:
bonds (distance) C4'-P energy: -7.350
bonds (distance) P-C4' energy: -26.293
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -20.725
tors. eta vs tors. theta energy: -40.612
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: 1, replica: 1
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -547.399893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.399893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.575603 (E_RNA)
where:
Base-Base interactions energy: -389.840
where: short stacking energy: -152.705
Base-Backbone interact. energy: -0.013
local terms energy: -157.722344
where:
bonds (distance) C4'-P energy: -22.687
bonds (distance) P-C4' energy: -25.689
flat angles C4'-P-C4' energy: -31.623
flat angles P-C4'-P energy: -27.673
tors. eta vs tors. theta energy: -50.051
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: 10
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -542.258874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.258874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.712163 (E_RNA)
where:
Base-Base interactions energy: -377.301
where: short stacking energy: -145.829
Base-Backbone interact. energy: -0.003
local terms energy: -165.408365
where:
bonds (distance) C4'-P energy: -31.376
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -33.962
flat angles P-C4'-P energy: -25.306
tors. eta vs tors. theta energy: -47.888
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: 3, replica: 9
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -529.115605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.115605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.231643 (E_RNA)
where:
Base-Base interactions energy: -376.587
where: short stacking energy: -144.187
Base-Backbone interact. energy: -0.002
local terms energy: -152.643313
where:
bonds (distance) C4'-P energy: -26.834
bonds (distance) P-C4' energy: -32.467
flat angles C4'-P-C4' energy: -27.685
flat angles P-C4'-P energy: -20.711
tors. eta vs tors. theta energy: -44.946
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -522.935594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.935594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.069477 (E_RNA)
where:
Base-Base interactions energy: -368.862
where: short stacking energy: -144.447
Base-Backbone interact. energy: -0.000
local terms energy: -154.207614
where:
bonds (distance) C4'-P energy: -29.927
bonds (distance) P-C4' energy: -23.091
flat angles C4'-P-C4' energy: -32.130
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -46.700
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: 8
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -512.248788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.248788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.110218 (E_RNA)
where:
Base-Base interactions energy: -360.187
where: short stacking energy: -144.119
Base-Backbone interact. energy: -0.008
local terms energy: -154.261782
where:
bonds (distance) C4'-P energy: -26.827
bonds (distance) P-C4' energy: -24.315
flat angles C4'-P-C4' energy: -32.438
flat angles P-C4'-P energy: -23.680
tors. eta vs tors. theta energy: -47.002
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -519.890327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.890327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.315406 (E_RNA)
where:
Base-Base interactions energy: -368.672
where: short stacking energy: -144.874
Base-Backbone interact. energy: -0.043
local terms energy: -151.600588
where:
bonds (distance) C4'-P energy: -17.492
bonds (distance) P-C4' energy: -31.345
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -25.791
tors. eta vs tors. theta energy: -48.173
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: 7
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -497.335553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.335553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.334597 (E_RNA)
where:
Base-Base interactions energy: -347.479
where: short stacking energy: -134.658
Base-Backbone interact. energy: 0.146
local terms energy: -151.141076
where:
bonds (distance) C4'-P energy: -30.429
bonds (distance) P-C4' energy: -28.730
flat angles C4'-P-C4' energy: -29.181
flat angles P-C4'-P energy: -19.096
tors. eta vs tors. theta energy: -43.704
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -496.626116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.626116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.982475 (E_RNA)
where:
Base-Base interactions energy: -364.446
where: short stacking energy: -141.051
Base-Backbone interact. energy: -0.015
local terms energy: -132.520833
where:
bonds (distance) C4'-P energy: -18.985
bonds (distance) P-C4' energy: -21.787
flat angles C4'-P-C4' energy: -30.841
flat angles P-C4'-P energy: -16.121
tors. eta vs tors. theta energy: -44.787
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -484.770571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.770571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.429055 (E_RNA)
where:
Base-Base interactions energy: -345.619
where: short stacking energy: -128.032
Base-Backbone interact. energy: -0.014
local terms energy: -139.796237
where:
bonds (distance) C4'-P energy: -25.345
bonds (distance) P-C4' energy: -28.896
flat angles C4'-P-C4' energy: -24.978
flat angles P-C4'-P energy: -15.933
tors. eta vs tors. theta energy: -44.645
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -462.678086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.678086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.405285 (E_RNA)
where:
Base-Base interactions energy: -337.237
where: short stacking energy: -116.686
Base-Backbone interact. energy: -0.250
local terms energy: -126.357881
where:
bonds (distance) C4'-P energy: -24.616
bonds (distance) P-C4' energy: -17.506
flat angles C4'-P-C4' energy: -27.441
flat angles P-C4'-P energy: -12.969
tors. eta vs tors. theta energy: -43.825
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -545.063343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.063343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.525599 (E_RNA)
where:
Base-Base interactions energy: -384.841
where: short stacking energy: -156.838
Base-Backbone interact. energy: -0.005
local terms energy: -161.016577
where:
bonds (distance) C4'-P energy: -26.882
bonds (distance) P-C4' energy: -29.270
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -49.349
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -546.195163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.195163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.318216 (E_RNA)
where:
Base-Base interactions energy: -383.161
where: short stacking energy: -150.067
Base-Backbone interact. energy: -0.001
local terms energy: -163.156814
where:
bonds (distance) C4'-P energy: -25.476
bonds (distance) P-C4' energy: -32.223
flat angles C4'-P-C4' energy: -33.350
flat angles P-C4'-P energy: -24.746
tors. eta vs tors. theta energy: -47.362
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -539.744299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.744299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.968520 (E_RNA)
where:
Base-Base interactions energy: -380.688
where: short stacking energy: -154.965
Base-Backbone interact. energy: -0.000
local terms energy: -159.280270
where:
bonds (distance) C4'-P energy: -27.727
bonds (distance) P-C4' energy: -30.166
flat angles C4'-P-C4' energy: -29.821
flat angles P-C4'-P energy: -25.066
tors. eta vs tors. theta energy: -46.500
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -538.453505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.453505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.137677 (E_RNA)
where:
Base-Base interactions energy: -387.821
where: short stacking energy: -148.921
Base-Backbone interact. energy: -0.004
local terms energy: -151.312840
where:
bonds (distance) C4'-P energy: -25.637
bonds (distance) P-C4' energy: -23.808
flat angles C4'-P-C4' energy: -31.133
flat angles P-C4'-P energy: -22.068
tors. eta vs tors. theta energy: -48.667
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: 5, replica: 8
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -514.604074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.604074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.182506 (E_RNA)
where:
Base-Base interactions energy: -359.299
where: short stacking energy: -134.970
Base-Backbone interact. energy: -0.069
local terms energy: -155.814150
where:
bonds (distance) C4'-P energy: -28.318
bonds (distance) P-C4' energy: -31.816
flat angles C4'-P-C4' energy: -28.640
flat angles P-C4'-P energy: -21.687
tors. eta vs tors. theta energy: -45.354
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -514.741926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.741926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.976053 (E_RNA)
where:
Base-Base interactions energy: -363.824
where: short stacking energy: -142.571
Base-Backbone interact. energy: -0.002
local terms energy: -154.862238
where:
bonds (distance) C4'-P energy: -25.784
bonds (distance) P-C4' energy: -30.418
flat angles C4'-P-C4' energy: -31.059
flat angles P-C4'-P energy: -23.197
tors. eta vs tors. theta energy: -44.404
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.712 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -511.540079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.540079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.376365 (E_RNA)
where:
Base-Base interactions energy: -362.731
where: short stacking energy: -135.627
Base-Backbone interact. energy: -0.001
local terms energy: -149.644115
where:
bonds (distance) C4'-P energy: -23.852
bonds (distance) P-C4' energy: -29.395
flat angles C4'-P-C4' energy: -34.313
flat angles P-C4'-P energy: -16.695
tors. eta vs tors. theta energy: -45.390
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -497.896343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.896343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.328009 (E_RNA)
where:
Base-Base interactions energy: -354.551
where: short stacking energy: -135.231
Base-Backbone interact. energy: -0.002
local terms energy: -143.774534
where:
bonds (distance) C4'-P energy: -26.683
bonds (distance) P-C4' energy: -30.875
flat angles C4'-P-C4' energy: -22.872
flat angles P-C4'-P energy: -20.098
tors. eta vs tors. theta energy: -43.247
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -479.948701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.948701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.990575 (E_RNA)
where:
Base-Base interactions energy: -343.216
where: short stacking energy: -132.934
Base-Backbone interact. energy: -0.004
local terms energy: -137.770526
where:
bonds (distance) C4'-P energy: -22.229
bonds (distance) P-C4' energy: -21.624
flat angles C4'-P-C4' energy: -32.667
flat angles P-C4'-P energy: -18.144
tors. eta vs tors. theta energy: -43.106
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -465.269938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.269938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.890773 (E_RNA)
where:
Base-Base interactions energy: -343.875
where: short stacking energy: -125.196
Base-Backbone interact. energy: -0.473
local terms energy: -121.906761
where:
bonds (distance) C4'-P energy: -15.712
bonds (distance) P-C4' energy: -25.157
flat angles C4'-P-C4' energy: -28.903
flat angles P-C4'-P energy: -9.141
tors. eta vs tors. theta energy: -42.994
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -539.529092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.529092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.022578 (E_RNA)
where:
Base-Base interactions energy: -375.529
where: short stacking energy: -145.403
Base-Backbone interact. energy: -0.124
local terms energy: -164.369981
where:
bonds (distance) C4'-P energy: -30.537
bonds (distance) P-C4' energy: -29.717
flat angles C4'-P-C4' energy: -32.600
flat angles P-C4'-P energy: -21.951
tors. eta vs tors. theta energy: -49.566
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: 2, replica: 1
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -540.083548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.083548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.132189 (E_RNA)
where:
Base-Base interactions energy: -380.208
where: short stacking energy: -150.525
Base-Backbone interact. energy: -0.001
local terms energy: -159.923690
where:
bonds (distance) C4'-P energy: -22.126
bonds (distance) P-C4' energy: -32.842
flat angles C4'-P-C4' energy: -33.519
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -48.553
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: 2
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -540.407856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.407856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.690465 (E_RNA)
where:
Base-Base interactions energy: -383.687
where: short stacking energy: -152.322
Base-Backbone interact. energy: -0.001
local terms energy: -157.002914
where:
bonds (distance) C4'-P energy: -25.158
bonds (distance) P-C4' energy: -30.399
flat angles C4'-P-C4' energy: -28.318
flat angles P-C4'-P energy: -25.422
tors. eta vs tors. theta energy: -47.706
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -519.983137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.983137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.261115 (E_RNA)
where:
Base-Base interactions energy: -360.737
where: short stacking energy: -144.649
Base-Backbone interact. energy: -0.007
local terms energy: -159.517412
where:
bonds (distance) C4'-P energy: -31.890
bonds (distance) P-C4' energy: -25.059
flat angles C4'-P-C4' energy: -32.059
flat angles P-C4'-P energy: -23.802
tors. eta vs tors. theta energy: -46.707
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -515.196140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.196140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.131079 (E_RNA)
where:
Base-Base interactions energy: -368.327
where: short stacking energy: -144.428
Base-Backbone interact. energy: -0.009
local terms energy: -150.922032
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -23.797
flat angles C4'-P-C4' energy: -30.308
flat angles P-C4'-P energy: -22.394
tors. eta vs tors. theta energy: -49.009
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.127 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -513.318706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.318706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.699408 (E_RNA)
where:
Base-Base interactions energy: -360.949
where: short stacking energy: -139.640
Base-Backbone interact. energy: -0.000
local terms energy: -152.749839
where:
bonds (distance) C4'-P energy: -28.388
bonds (distance) P-C4' energy: -29.430
flat angles C4'-P-C4' energy: -29.729
flat angles P-C4'-P energy: -19.650
tors. eta vs tors. theta energy: -45.554
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: 4
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -509.695734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.695734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.211739 (E_RNA)
where:
Base-Base interactions energy: -365.751
where: short stacking energy: -134.158
Base-Backbone interact. energy: -0.048
local terms energy: -144.412939
where:
bonds (distance) C4'-P energy: -29.016
bonds (distance) P-C4' energy: -27.040
flat angles C4'-P-C4' energy: -23.837
flat angles P-C4'-P energy: -18.329
tors. eta vs tors. theta energy: -46.191
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: 8, replica: 6
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -510.664583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.664583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.790488 (E_RNA)
where:
Base-Base interactions energy: -356.347
where: short stacking energy: -139.775
Base-Backbone interact. energy: -0.001
local terms energy: -154.442592
where:
bonds (distance) C4'-P energy: -27.225
bonds (distance) P-C4' energy: -30.505
flat angles C4'-P-C4' energy: -29.398
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -46.764
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -486.219319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.219319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.688737 (E_RNA)
where:
Base-Base interactions energy: -346.519
where: short stacking energy: -127.662
Base-Backbone interact. energy: -0.098
local terms energy: -140.072351
where:
bonds (distance) C4'-P energy: -20.686
bonds (distance) P-C4' energy: -29.425
flat angles C4'-P-C4' energy: -30.267
flat angles P-C4'-P energy: -16.742
tors. eta vs tors. theta energy: -42.952
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: 3
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -471.376201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.376201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.263994 (E_RNA)
where:
Base-Base interactions energy: -344.630
where: short stacking energy: -134.214
Base-Backbone interact. energy: 0.021
local terms energy: -127.655002
where:
bonds (distance) C4'-P energy: -23.581
bonds (distance) P-C4' energy: -21.621
flat angles C4'-P-C4' energy: -23.055
flat angles P-C4'-P energy: -17.514
tors. eta vs tors. theta energy: -41.884
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -548.878064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.878064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.512723 (E_RNA)
where:
Base-Base interactions energy: -391.632
where: short stacking energy: -155.648
Base-Backbone interact. energy: -0.004
local terms energy: -157.876695
where:
bonds (distance) C4'-P energy: -24.380
bonds (distance) P-C4' energy: -29.645
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -22.927
tors. eta vs tors. theta energy: -48.045
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -539.014505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.014505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.392291 (E_RNA)
where:
Base-Base interactions energy: -383.260
where: short stacking energy: -149.304
Base-Backbone interact. energy: -0.002
local terms energy: -156.130146
where:
bonds (distance) C4'-P energy: -30.017
bonds (distance) P-C4' energy: -26.143
flat angles C4'-P-C4' energy: -30.407
flat angles P-C4'-P energy: -20.287
tors. eta vs tors. theta energy: -49.276
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -525.262525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.262525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.421350 (E_RNA)
where:
Base-Base interactions energy: -366.980
where: short stacking energy: -139.240
Base-Backbone interact. energy: -0.167
local terms energy: -158.273987
where:
bonds (distance) C4'-P energy: -30.905
bonds (distance) P-C4' energy: -30.144
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -23.990
tors. eta vs tors. theta energy: -44.708
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: 7
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -535.947148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.947148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.400800 (E_RNA)
where:
Base-Base interactions energy: -374.652
where: short stacking energy: -141.866
Base-Backbone interact. energy: -0.003
local terms energy: -161.746399
where:
bonds (distance) C4'-P energy: -27.623
bonds (distance) P-C4' energy: -27.325
flat angles C4'-P-C4' energy: -30.331
flat angles P-C4'-P energy: -27.060
tors. eta vs tors. theta energy: -49.408
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: 9
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -511.653356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.653356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.937166 (E_RNA)
where:
Base-Base interactions energy: -362.714
where: short stacking energy: -142.517
Base-Backbone interact. energy: -0.002
local terms energy: -149.221468
where:
bonds (distance) C4'-P energy: -16.956
bonds (distance) P-C4' energy: -30.127
flat angles C4'-P-C4' energy: -32.371
flat angles P-C4'-P energy: -22.454
tors. eta vs tors. theta energy: -47.314
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: 4
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -515.196195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.196195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.501784 (E_RNA)
where:
Base-Base interactions energy: -372.125
where: short stacking energy: -150.098
Base-Backbone interact. energy: -0.004
local terms energy: -143.372872
where:
bonds (distance) C4'-P energy: -22.811
bonds (distance) P-C4' energy: -21.346
flat angles C4'-P-C4' energy: -28.866
flat angles P-C4'-P energy: -21.772
tors. eta vs tors. theta energy: -48.578
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -507.399320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.399320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.068295 (E_RNA)
where:
Base-Base interactions energy: -364.675
where: short stacking energy: -142.348
Base-Backbone interact. energy: -0.470
local terms energy: -142.999355
where:
bonds (distance) C4'-P energy: -11.754
bonds (distance) P-C4' energy: -29.982
flat angles C4'-P-C4' energy: -32.382
flat angles P-C4'-P energy: -19.632
tors. eta vs tors. theta energy: -49.249
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -492.411547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.411547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.867684 (E_RNA)
where:
Base-Base interactions energy: -353.036
where: short stacking energy: -129.236
Base-Backbone interact. energy: -0.087
local terms energy: -139.744570
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -22.885
flat angles C4'-P-C4' energy: -23.749
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -43.057
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -484.385448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.385448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.568749 (E_RNA)
where:
Base-Base interactions energy: -339.982
where: short stacking energy: -134.672
Base-Backbone interact. energy: -0.016
local terms energy: -146.182310
where:
bonds (distance) C4'-P energy: -21.084
bonds (distance) P-C4' energy: -28.045
flat angles C4'-P-C4' energy: -28.767
flat angles P-C4'-P energy: -22.466
tors. eta vs tors. theta energy: -45.821
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -471.852529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.852529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.874282 (E_RNA)
where:
Base-Base interactions energy: -345.421
where: short stacking energy: -135.861
Base-Backbone interact. energy: -0.006
local terms energy: -128.447513
where:
bonds (distance) C4'-P energy: -17.392
bonds (distance) P-C4' energy: -17.030
flat angles C4'-P-C4' energy: -29.229
flat angles P-C4'-P energy: -24.276
tors. eta vs tors. theta energy: -40.521
Dist. restrs. and SS energy: 2.022 (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: 10
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -549.654816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.654816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.819246 (E_RNA)
where:
Base-Base interactions energy: -381.992
where: short stacking energy: -147.371
Base-Backbone interact. energy: -0.184
local terms energy: -167.642702
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -33.620
flat angles C4'-P-C4' energy: -32.906
flat angles P-C4'-P energy: -25.881
tors. eta vs tors. theta energy: -48.670
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: 2, replica: 2
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -530.699813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.699813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.185131 (E_RNA)
where:
Base-Base interactions energy: -371.296
where: short stacking energy: -147.960
Base-Backbone interact. energy: -0.199
local terms energy: -159.690511
where:
bonds (distance) C4'-P energy: -27.377
bonds (distance) P-C4' energy: -27.306
flat angles C4'-P-C4' energy: -33.741
flat angles P-C4'-P energy: -24.559
tors. eta vs tors. theta energy: -46.707
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: 3, replica: 7
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -540.049800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.049800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.138322 (E_RNA)
where:
Base-Base interactions energy: -386.766
where: short stacking energy: -149.608
Base-Backbone interact. energy: -0.001
local terms energy: -153.371717
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -24.850
flat angles C4'-P-C4' energy: -31.606
flat angles P-C4'-P energy: -22.631
tors. eta vs tors. theta energy: -48.750
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: 1
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -532.679395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.679395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.385421 (E_RNA)
where:
Base-Base interactions energy: -373.908
where: short stacking energy: -139.493
Base-Backbone interact. energy: -0.002
local terms energy: -159.475301
where:
bonds (distance) C4'-P energy: -26.777
bonds (distance) P-C4' energy: -28.131
flat angles C4'-P-C4' energy: -33.141
flat angles P-C4'-P energy: -21.786
tors. eta vs tors. theta energy: -49.640
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -531.573558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.573558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.209687 (E_RNA)
where:
Base-Base interactions energy: -375.528
where: short stacking energy: -142.503
Base-Backbone interact. energy: -0.319
local terms energy: -157.000151
where:
bonds (distance) C4'-P energy: -26.148
bonds (distance) P-C4' energy: -28.465
flat angles C4'-P-C4' energy: -30.724
flat angles P-C4'-P energy: -24.056
tors. eta vs tors. theta energy: -47.606
Dist. restrs. and SS energy: 0.636 (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: 9
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -509.762943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.762943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.166785 (E_RNA)
where:
Base-Base interactions energy: -360.224
where: short stacking energy: -138.983
Base-Backbone interact. energy: 0.417
local terms energy: -150.360436
where:
bonds (distance) C4'-P energy: -30.385
bonds (distance) P-C4' energy: -25.977
flat angles C4'-P-C4' energy: -24.553
flat angles P-C4'-P energy: -25.946
tors. eta vs tors. theta energy: -43.499
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: 7, replica: 6
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -508.959752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.959752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.416489 (E_RNA)
where:
Base-Base interactions energy: -361.655
where: short stacking energy: -138.830
Base-Backbone interact. energy: -0.507
local terms energy: -147.253947
where:
bonds (distance) C4'-P energy: -22.936
bonds (distance) P-C4' energy: -27.308
flat angles C4'-P-C4' energy: -29.447
flat angles P-C4'-P energy: -19.681
tors. eta vs tors. theta energy: -47.883
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -481.842878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.842878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.001919 (E_RNA)
where:
Base-Base interactions energy: -343.597
where: short stacking energy: -134.683
Base-Backbone interact. energy: -0.002
local terms energy: -139.952169
where:
bonds (distance) C4'-P energy: -16.619
bonds (distance) P-C4' energy: -25.368
flat angles C4'-P-C4' energy: -34.586
flat angles P-C4'-P energy: -20.543
tors. eta vs tors. theta energy: -42.835
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -489.272173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.272173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.699407 (E_RNA)
where:
Base-Base interactions energy: -345.081
where: short stacking energy: -129.405
Base-Backbone interact. energy: -0.147
local terms energy: -144.471528
where:
bonds (distance) C4'-P energy: -21.108
bonds (distance) P-C4' energy: -29.910
flat angles C4'-P-C4' energy: -28.195
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -43.628
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -471.438901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.438901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.184118 (E_RNA)
where:
Base-Base interactions energy: -338.089
where: short stacking energy: -131.494
Base-Backbone interact. energy: -0.578
local terms energy: -133.590331
where:
bonds (distance) C4'-P energy: -27.324
bonds (distance) P-C4' energy: -22.197
flat angles C4'-P-C4' energy: -26.025
flat angles P-C4'-P energy: -20.512
tors. eta vs tors. theta energy: -37.532
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -546.416924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.416924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.622137 (E_RNA)
where:
Base-Base interactions energy: -391.993
where: short stacking energy: -151.075
Base-Backbone interact. energy: -0.007
local terms energy: -154.622408
where:
bonds (distance) C4'-P energy: -31.105
bonds (distance) P-C4' energy: -25.184
flat angles C4'-P-C4' energy: -30.467
flat angles P-C4'-P energy: -19.690
tors. eta vs tors. theta energy: -48.176
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: 2
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -543.297571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.297571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.451445 (E_RNA)
where:
Base-Base interactions energy: -387.330
where: short stacking energy: -146.859
Base-Backbone interact. energy: -0.013
local terms energy: -156.108147
where:
bonds (distance) C4'-P energy: -24.201
bonds (distance) P-C4' energy: -23.409
flat angles C4'-P-C4' energy: -32.861
flat angles P-C4'-P energy: -26.971
tors. eta vs tors. theta energy: -48.666
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -532.465478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.465478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.485150 (E_RNA)
where:
Base-Base interactions energy: -368.715
where: short stacking energy: -145.921
Base-Backbone interact. energy: -0.019
local terms energy: -165.063416
where:
bonds (distance) C4'-P energy: -31.492
bonds (distance) P-C4' energy: -31.875
flat angles C4'-P-C4' energy: -30.415
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -49.208
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -527.736164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.736164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.962963 (E_RNA)
where:
Base-Base interactions energy: -376.043
where: short stacking energy: -145.724
Base-Backbone interact. energy: -0.002
local terms energy: -151.918097
where:
bonds (distance) C4'-P energy: -29.140
bonds (distance) P-C4' energy: -24.484
flat angles C4'-P-C4' energy: -28.179
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -47.949
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -516.347882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.347882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.652682 (E_RNA)
where:
Base-Base interactions energy: -368.757
where: short stacking energy: -141.301
Base-Backbone interact. energy: -0.018
local terms energy: -147.878401
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -27.563
flat angles P-C4'-P energy: -18.010
tors. eta vs tors. theta energy: -47.909
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -500.136795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.136795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.513481 (E_RNA)
where:
Base-Base interactions energy: -373.215
where: short stacking energy: -139.070
Base-Backbone interact. energy: -0.085
local terms energy: -127.212743
where:
bonds (distance) C4'-P energy: -24.641
bonds (distance) P-C4' energy: -25.374
flat angles C4'-P-C4' energy: -17.980
flat angles P-C4'-P energy: -15.827
tors. eta vs tors. theta energy: -43.391
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: 321
Temperature: 1.200000
Total energy: -502.060811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.060811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.920605 (E_RNA)
where:
Base-Base interactions energy: -356.183
where: short stacking energy: -144.956
Base-Backbone interact. energy: -0.251
local terms energy: -146.486493
where:
bonds (distance) C4'-P energy: -25.813
bonds (distance) P-C4' energy: -20.921
flat angles C4'-P-C4' energy: -28.514
flat angles P-C4'-P energy: -22.811
tors. eta vs tors. theta energy: -48.427
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: 8
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -486.018999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.018999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.218266 (E_RNA)
where:
Base-Base interactions energy: -348.702
where: short stacking energy: -132.067
Base-Backbone interact. energy: -0.173
local terms energy: -138.343603
where:
bonds (distance) C4'-P energy: -18.878
bonds (distance) P-C4' energy: -25.910
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -18.500
tors. eta vs tors. theta energy: -45.321
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -481.811438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.811438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.056296 (E_RNA)
where:
Base-Base interactions energy: -342.166
where: short stacking energy: -126.352
Base-Backbone interact. energy: -0.059
local terms energy: -139.831889
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -30.317
flat angles C4'-P-C4' energy: -28.312
flat angles P-C4'-P energy: -14.263
tors. eta vs tors. theta energy: -42.307
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: 10, replica: 5
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -470.830126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.830126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.809756 (E_RNA)
where:
Base-Base interactions energy: -353.586
where: short stacking energy: -136.172
Base-Backbone interact. energy: -0.110
local terms energy: -118.113628
where:
bonds (distance) C4'-P energy: -11.778
bonds (distance) P-C4' energy: -14.088
flat angles C4'-P-C4' energy: -28.666
flat angles P-C4'-P energy: -22.330
tors. eta vs tors. theta energy: -41.251
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -543.383929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.383929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.844948 (E_RNA)
where:
Base-Base interactions energy: -393.293
where: short stacking energy: -154.850
Base-Backbone interact. energy: -0.010
local terms energy: -151.542044
where:
bonds (distance) C4'-P energy: -25.217
bonds (distance) P-C4' energy: -25.519
flat angles C4'-P-C4' energy: -29.302
flat angles P-C4'-P energy: -21.073
tors. eta vs tors. theta energy: -50.430
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -543.692162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.692162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.263080 (E_RNA)
where:
Base-Base interactions energy: -383.560
where: short stacking energy: -152.021
Base-Backbone interact. energy: -0.003
local terms energy: -160.862524
where:
bonds (distance) C4'-P energy: -23.511
bonds (distance) P-C4' energy: -30.107
flat angles C4'-P-C4' energy: -34.268
flat angles P-C4'-P energy: -22.780
tors. eta vs tors. theta energy: -50.195
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -533.564225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.564225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.815677 (E_RNA)
where:
Base-Base interactions energy: -373.041
where: short stacking energy: -139.394
Base-Backbone interact. energy: -0.012
local terms energy: -160.763022
where:
bonds (distance) C4'-P energy: -30.875
bonds (distance) P-C4' energy: -28.582
flat angles C4'-P-C4' energy: -27.558
flat angles P-C4'-P energy: -23.114
tors. eta vs tors. theta energy: -50.634
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: 4, replica: 7
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -531.430002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.430002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.570533 (E_RNA)
where:
Base-Base interactions energy: -376.807
where: short stacking energy: -152.066
Base-Backbone interact. energy: -0.001
local terms energy: -154.937002
where:
bonds (distance) C4'-P energy: -25.324
bonds (distance) P-C4' energy: -23.840
flat angles C4'-P-C4' energy: -29.133
flat angles P-C4'-P energy: -26.553
tors. eta vs tors. theta energy: -50.086
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -517.015514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.015514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.373982 (E_RNA)
where:
Base-Base interactions energy: -366.891
where: short stacking energy: -140.576
Base-Backbone interact. energy: -0.001
local terms energy: -150.481841
where:
bonds (distance) C4'-P energy: -23.955
bonds (distance) P-C4' energy: -24.738
flat angles C4'-P-C4' energy: -33.599
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -45.840
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -503.561478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.561478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.901458 (E_RNA)
where:
Base-Base interactions energy: -368.229
where: short stacking energy: -146.391
Base-Backbone interact. energy: -0.004
local terms energy: -135.669011
where:
bonds (distance) C4'-P energy: -23.239
bonds (distance) P-C4' energy: -27.670
flat angles C4'-P-C4' energy: -24.273
flat angles P-C4'-P energy: -17.155
tors. eta vs tors. theta energy: -43.332
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: 8
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -500.142351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.142351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.281036 (E_RNA)
where:
Base-Base interactions energy: -354.866
where: short stacking energy: -136.198
Base-Backbone interact. energy: -0.127
local terms energy: -146.288181
where:
bonds (distance) C4'-P energy: -27.520
bonds (distance) P-C4' energy: -19.876
flat angles C4'-P-C4' energy: -32.140
flat angles P-C4'-P energy: -22.030
tors. eta vs tors. theta energy: -44.722
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -491.011989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.011989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.736548 (E_RNA)
where:
Base-Base interactions energy: -352.130
where: short stacking energy: -131.153
Base-Backbone interact. energy: -0.071
local terms energy: -139.535691
where:
bonds (distance) C4'-P energy: -21.656
bonds (distance) P-C4' energy: -28.498
flat angles C4'-P-C4' energy: -32.089
flat angles P-C4'-P energy: -20.272
tors. eta vs tors. theta energy: -37.019
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: 5
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -471.209997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.209997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.536619 (E_RNA)
where:
Base-Base interactions energy: -338.710
where: short stacking energy: -127.167
Base-Backbone interact. energy: 0.137
local terms energy: -133.569678
where:
bonds (distance) C4'-P energy: -26.157
bonds (distance) P-C4' energy: -27.453
flat angles C4'-P-C4' energy: -23.084
flat angles P-C4'-P energy: -17.664
tors. eta vs tors. theta energy: -39.211
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -467.092603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.092603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.390986 (E_RNA)
where:
Base-Base interactions energy: -345.825
where: short stacking energy: -134.805
Base-Backbone interact. energy: -0.014
local terms energy: -121.551584
where:
bonds (distance) C4'-P energy: -12.184
bonds (distance) P-C4' energy: -22.207
flat angles C4'-P-C4' energy: -24.281
flat angles P-C4'-P energy: -20.939
tors. eta vs tors. theta energy: -41.940
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: 1, replica: 2
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -548.082286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.082286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.274710 (E_RNA)
where:
Base-Base interactions energy: -397.353
where: short stacking energy: -152.404
Base-Backbone interact. energy: -0.006
local terms energy: -150.915485
where:
bonds (distance) C4'-P energy: -31.785
bonds (distance) P-C4' energy: -23.426
flat angles C4'-P-C4' energy: -28.906
flat angles P-C4'-P energy: -22.250
tors. eta vs tors. theta energy: -44.549
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: 323
Temperature: 0.950000
Total energy: -540.327240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.327240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.490171 (E_RNA)
where:
Base-Base interactions energy: -371.025
where: short stacking energy: -148.628
Base-Backbone interact. energy: -0.361
local terms energy: -169.104025
where:
bonds (distance) C4'-P energy: -30.682
bonds (distance) P-C4' energy: -31.710
flat angles C4'-P-C4' energy: -34.476
flat angles P-C4'-P energy: -27.751
tors. eta vs tors. theta energy: -44.485
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: 1
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -533.888615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.888615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.326110 (E_RNA)
where:
Base-Base interactions energy: -379.970
where: short stacking energy: -154.085
Base-Backbone interact. energy: -0.339
local terms energy: -154.017898
where:
bonds (distance) C4'-P energy: -22.601
bonds (distance) P-C4' energy: -29.607
flat angles C4'-P-C4' energy: -31.109
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -47.610
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: 4, replica: 4
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -522.647699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.647699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.745700 (E_RNA)
where:
Base-Base interactions energy: -366.317
where: short stacking energy: -148.427
Base-Backbone interact. energy: -0.001
local terms energy: -156.428213
where:
bonds (distance) C4'-P energy: -26.196
bonds (distance) P-C4' energy: -25.144
flat angles C4'-P-C4' energy: -32.767
flat angles P-C4'-P energy: -23.935
tors. eta vs tors. theta energy: -48.385
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -518.394590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.394590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.593087 (E_RNA)
where:
Base-Base interactions energy: -369.947
where: short stacking energy: -150.321
Base-Backbone interact. energy: -0.002
local terms energy: -148.954770
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -26.047
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -21.830
tors. eta vs tors. theta energy: -45.140
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -515.580116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.580116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.110306 (E_RNA)
where:
Base-Base interactions energy: -368.003
where: short stacking energy: -143.871
Base-Backbone interact. energy: -0.008
local terms energy: -148.098945
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -33.301
flat angles C4'-P-C4' energy: -33.217
flat angles P-C4'-P energy: -13.909
tors. eta vs tors. theta energy: -43.992
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -509.759715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.759715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.767074 (E_RNA)
where:
Base-Base interactions energy: -367.047
where: short stacking energy: -144.738
Base-Backbone interact. energy: -0.051
local terms energy: -143.668664
where:
bonds (distance) C4'-P energy: -24.776
bonds (distance) P-C4' energy: -26.545
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -13.946
tors. eta vs tors. theta energy: -47.573
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -502.448584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.448584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.983265 (E_RNA)
where:
Base-Base interactions energy: -359.485
where: short stacking energy: -141.766
Base-Backbone interact. energy: -0.036
local terms energy: -143.462205
where:
bonds (distance) C4'-P energy: -21.918
bonds (distance) P-C4' energy: -22.964
flat angles C4'-P-C4' energy: -29.562
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -45.766
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: 5
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -477.575068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.575068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.976911 (E_RNA)
where:
Base-Base interactions energy: -343.642
where: short stacking energy: -134.180
Base-Backbone interact. energy: -0.001
local terms energy: -134.333205
where:
bonds (distance) C4'-P energy: -20.382
bonds (distance) P-C4' energy: -25.504
flat angles C4'-P-C4' energy: -23.692
flat angles P-C4'-P energy: -22.959
tors. eta vs tors. theta energy: -41.796
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: 10, replica: 3
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -461.878808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.878808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.229162 (E_RNA)
where:
Base-Base interactions energy: -338.164
where: short stacking energy: -129.289
Base-Backbone interact. energy: 0.281
local terms energy: -124.346224
where:
bonds (distance) C4'-P energy: -23.356
bonds (distance) P-C4' energy: -14.658
flat angles C4'-P-C4' energy: -30.353
flat angles P-C4'-P energy: -13.484
tors. eta vs tors. theta energy: -42.496
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: 1, replica: 10
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -541.762574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.762574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.742412 (E_RNA)
where:
Base-Base interactions energy: -386.027
where: short stacking energy: -148.770
Base-Backbone interact. energy: -0.006
local terms energy: -156.709557
where:
bonds (distance) C4'-P energy: -30.060
bonds (distance) P-C4' energy: -27.892
flat angles C4'-P-C4' energy: -29.535
flat angles P-C4'-P energy: -25.043
tors. eta vs tors. theta energy: -44.180
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -540.204561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.204561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.441796 (E_RNA)
where:
Base-Base interactions energy: -385.231
where: short stacking energy: -145.595
Base-Backbone interact. energy: -0.005
local terms energy: -156.205757
where:
bonds (distance) C4'-P energy: -22.040
bonds (distance) P-C4' energy: -28.836
flat angles C4'-P-C4' energy: -32.777
flat angles P-C4'-P energy: -25.262
tors. eta vs tors. theta energy: -47.290
Dist. restrs. and SS energy: 1.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -534.850077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.850077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.400904 (E_RNA)
where:
Base-Base interactions energy: -375.836
where: short stacking energy: -146.663
Base-Backbone interact. energy: -0.002
local terms energy: -159.562380
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -31.015
flat angles C4'-P-C4' energy: -30.849
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -46.618
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: 4
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -529.765783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.765783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.008938 (E_RNA)
where:
Base-Base interactions energy: -368.413
where: short stacking energy: -144.873
Base-Backbone interact. energy: -0.014
local terms energy: -161.582153
where:
bonds (distance) C4'-P energy: -28.454
bonds (distance) P-C4' energy: -30.325
flat angles C4'-P-C4' energy: -32.593
flat angles P-C4'-P energy: -21.627
tors. eta vs tors. theta energy: -48.584
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -516.669449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.669449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.972170 (E_RNA)
where:
Base-Base interactions energy: -374.841
where: short stacking energy: -139.708
Base-Backbone interact. energy: -0.009
local terms energy: -142.121982
where:
bonds (distance) C4'-P energy: -23.328
bonds (distance) P-C4' energy: -22.926
flat angles C4'-P-C4' energy: -30.866
flat angles P-C4'-P energy: -19.873
tors. eta vs tors. theta energy: -45.130
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -517.259474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.259474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.671337 (E_RNA)
where:
Base-Base interactions energy: -370.406
where: short stacking energy: -144.285
Base-Backbone interact. energy: -0.043
local terms energy: -147.252686
where:
bonds (distance) C4'-P energy: -25.013
bonds (distance) P-C4' energy: -21.450
flat angles C4'-P-C4' energy: -31.444
flat angles P-C4'-P energy: -24.237
tors. eta vs tors. theta energy: -45.108
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -491.939924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.939924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.306924 (E_RNA)
where:
Base-Base interactions energy: -364.550
where: short stacking energy: -141.815
Base-Backbone interact. energy: -0.030
local terms energy: -127.726547
where:
bonds (distance) C4'-P energy: -24.592
bonds (distance) P-C4' energy: -16.838
flat angles C4'-P-C4' energy: -27.747
flat angles P-C4'-P energy: -16.888
tors. eta vs tors. theta energy: -41.662
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: 6
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -488.548357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.548357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.816309 (E_RNA)
where:
Base-Base interactions energy: -354.860
where: short stacking energy: -135.433
Base-Backbone interact. energy: -0.012
local terms energy: -133.944391
where:
bonds (distance) C4'-P energy: -26.082
bonds (distance) P-C4' energy: -20.781
flat angles C4'-P-C4' energy: -26.064
flat angles P-C4'-P energy: -15.059
tors. eta vs tors. theta energy: -45.958
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: 3
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -497.105504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.105504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.269895 (E_RNA)
where:
Base-Base interactions energy: -353.569
where: short stacking energy: -132.245
Base-Backbone interact. energy: -0.160
local terms energy: -143.540896
where:
bonds (distance) C4'-P energy: -24.416
bonds (distance) P-C4' energy: -22.361
flat angles C4'-P-C4' energy: -30.522
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -45.246
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: 5
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -461.100295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.100295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.083046 (E_RNA)
where:
Base-Base interactions energy: -331.808
where: short stacking energy: -126.489
Base-Backbone interact. energy: -0.001
local terms energy: -131.509927
where:
bonds (distance) C4'-P energy: -19.200
bonds (distance) P-C4' energy: -17.724
flat angles C4'-P-C4' energy: -28.189
flat angles P-C4'-P energy: -23.323
tors. eta vs tors. theta energy: -43.074
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -540.750250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.750250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.836138 (E_RNA)
where:
Base-Base interactions energy: -386.337
where: short stacking energy: -149.612
Base-Backbone interact. energy: -0.003
local terms energy: -154.495492
where:
bonds (distance) C4'-P energy: -29.025
bonds (distance) P-C4' energy: -23.291
flat angles C4'-P-C4' energy: -31.688
flat angles P-C4'-P energy: -20.388
tors. eta vs tors. theta energy: -50.104
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: 2, replica: 1
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -549.478832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.478832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.926706 (E_RNA)
where:
Base-Base interactions energy: -391.835
where: short stacking energy: -151.468
Base-Backbone interact. energy: -0.047
local terms energy: -158.045371
where:
bonds (distance) C4'-P energy: -24.901
bonds (distance) P-C4' energy: -28.470
flat angles C4'-P-C4' energy: -31.486
flat angles P-C4'-P energy: -24.191
tors. eta vs tors. theta energy: -48.997
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: 325
Temperature: 1.000000
Total energy: -538.035014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.035014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.441521 (E_RNA)
where:
Base-Base interactions energy: -381.910
where: short stacking energy: -148.629
Base-Backbone interact. energy: -0.004
local terms energy: -156.528179
where:
bonds (distance) C4'-P energy: -24.132
bonds (distance) P-C4' energy: -27.245
flat angles C4'-P-C4' energy: -32.420
flat angles P-C4'-P energy: -23.518
tors. eta vs tors. theta energy: -49.212
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -525.410842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.410842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.918954 (E_RNA)
where:
Base-Base interactions energy: -369.672
where: short stacking energy: -148.232
Base-Backbone interact. energy: -0.002
local terms energy: -156.244806
where:
bonds (distance) C4'-P energy: -27.640
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -29.839
flat angles P-C4'-P energy: -24.858
tors. eta vs tors. theta energy: -45.984
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: 5, replica: 8
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -509.992604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.992604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.579901 (E_RNA)
where:
Base-Base interactions energy: -371.600
where: short stacking energy: -145.922
Base-Backbone interact. energy: -0.327
local terms energy: -138.652889
where:
bonds (distance) C4'-P energy: -17.944
bonds (distance) P-C4' energy: -22.134
flat angles C4'-P-C4' energy: -32.512
flat angles P-C4'-P energy: -20.533
tors. eta vs tors. theta energy: -45.529
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -506.514963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.514963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.067591 (E_RNA)
where:
Base-Base interactions energy: -360.969
where: short stacking energy: -139.479
Base-Backbone interact. energy: -0.029
local terms energy: -146.070211
where:
bonds (distance) C4'-P energy: -19.688
bonds (distance) P-C4' energy: -25.960
flat angles C4'-P-C4' energy: -32.392
flat angles P-C4'-P energy: -22.649
tors. eta vs tors. theta energy: -45.382
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: 7, replica: 9
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -502.578571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.578571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.027685 (E_RNA)
where:
Base-Base interactions energy: -355.069
where: short stacking energy: -135.636
Base-Backbone interact. energy: -0.102
local terms energy: -147.857265
where:
bonds (distance) C4'-P energy: -26.204
bonds (distance) P-C4' energy: -29.486
flat angles C4'-P-C4' energy: -28.127
flat angles P-C4'-P energy: -16.873
tors. eta vs tors. theta energy: -47.168
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: 6
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -485.404548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.404548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.784747 (E_RNA)
where:
Base-Base interactions energy: -349.973
where: short stacking energy: -137.216
Base-Backbone interact. energy: -0.002
local terms energy: -135.810200
where:
bonds (distance) C4'-P energy: -20.850
bonds (distance) P-C4' energy: -24.918
flat angles C4'-P-C4' energy: -24.088
flat angles P-C4'-P energy: -24.182
tors. eta vs tors. theta energy: -41.772
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: 3
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -491.346151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.346151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.181697 (E_RNA)
where:
Base-Base interactions energy: -352.547
where: short stacking energy: -138.951
Base-Backbone interact. energy: 0.332
local terms energy: -139.967077
where:
bonds (distance) C4'-P energy: -19.525
bonds (distance) P-C4' energy: -21.219
flat angles C4'-P-C4' energy: -33.188
flat angles P-C4'-P energy: -16.052
tors. eta vs tors. theta energy: -49.983
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: 5
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -468.944670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.944670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.667237 (E_RNA)
where:
Base-Base interactions energy: -341.421
where: short stacking energy: -132.665
Base-Backbone interact. energy: -0.004
local terms energy: -128.242313
where:
bonds (distance) C4'-P energy: -16.311
bonds (distance) P-C4' energy: -23.342
flat angles C4'-P-C4' energy: -27.701
flat angles P-C4'-P energy: -16.266
tors. eta vs tors. theta energy: -44.623
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -555.224841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.224841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.430580 (E_RNA)
where:
Base-Base interactions energy: -389.790
where: short stacking energy: -151.501
Base-Backbone interact. energy: -0.001
local terms energy: -166.639864
where:
bonds (distance) C4'-P energy: -31.590
bonds (distance) P-C4' energy: -30.383
flat angles C4'-P-C4' energy: -31.131
flat angles P-C4'-P energy: -24.241
tors. eta vs tors. theta energy: -49.295
Dist. restrs. and SS energy: 1.206 (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: 326
Temperature: 0.950000
Total energy: -543.953350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.953350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.224363 (E_RNA)
where:
Base-Base interactions energy: -375.325
where: short stacking energy: -144.898
Base-Backbone interact. energy: -0.373
local terms energy: -168.526295
where:
bonds (distance) C4'-P energy: -33.277
bonds (distance) P-C4' energy: -29.804
flat angles C4'-P-C4' energy: -30.950
flat angles P-C4'-P energy: -26.222
tors. eta vs tors. theta energy: -48.274
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: 4
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -527.614278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.614278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.753125 (E_RNA)
where:
Base-Base interactions energy: -381.912
where: short stacking energy: -148.772
Base-Backbone interact. energy: -0.013
local terms energy: -145.827837
where:
bonds (distance) C4'-P energy: -20.777
bonds (distance) P-C4' energy: -24.595
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -23.641
tors. eta vs tors. theta energy: -46.023
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -523.631748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.631748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.168145 (E_RNA)
where:
Base-Base interactions energy: -376.443
where: short stacking energy: -147.488
Base-Backbone interact. energy: -0.296
local terms energy: -147.429240
where:
bonds (distance) C4'-P energy: -20.604
bonds (distance) P-C4' energy: -22.386
flat angles C4'-P-C4' energy: -32.682
flat angles P-C4'-P energy: -24.589
tors. eta vs tors. theta energy: -47.169
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: 8
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -519.171961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.171961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.609018 (E_RNA)
where:
Base-Base interactions energy: -373.386
where: short stacking energy: -146.937
Base-Backbone interact. energy: -0.002
local terms energy: -146.220506
where:
bonds (distance) C4'-P energy: -23.535
bonds (distance) P-C4' energy: -20.261
flat angles C4'-P-C4' energy: -31.459
flat angles P-C4'-P energy: -26.832
tors. eta vs tors. theta energy: -44.134
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: 7
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -507.486318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.486318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.634683 (E_RNA)
where:
Base-Base interactions energy: -364.220
where: short stacking energy: -142.469
Base-Backbone interact. energy: -0.002
local terms energy: -143.412575
where:
bonds (distance) C4'-P energy: -23.016
bonds (distance) P-C4' energy: -23.206
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -21.995
tors. eta vs tors. theta energy: -45.232
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: 9
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -489.247495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.247495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.615943 (E_RNA)
where:
Base-Base interactions energy: -344.452
where: short stacking energy: -126.581
Base-Backbone interact. energy: -1.041
local terms energy: -144.122628
where:
bonds (distance) C4'-P energy: -26.860
bonds (distance) P-C4' energy: -24.678
flat angles C4'-P-C4' energy: -25.758
flat angles P-C4'-P energy: -24.561
tors. eta vs tors. theta energy: -42.266
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -486.412204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.412204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.762115 (E_RNA)
where:
Base-Base interactions energy: -346.509
where: short stacking energy: -136.156
Base-Backbone interact. energy: -0.002
local terms energy: -140.251593
where:
bonds (distance) C4'-P energy: -20.830
bonds (distance) P-C4' energy: -29.702
flat angles C4'-P-C4' energy: -24.605
flat angles P-C4'-P energy: -19.978
tors. eta vs tors. theta energy: -45.136
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: 5
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -488.604148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.604148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.680627 (E_RNA)
where:
Base-Base interactions energy: -348.106
where: short stacking energy: -138.828
Base-Backbone interact. energy: -0.056
local terms energy: -141.733725
where:
bonds (distance) C4'-P energy: -29.853
bonds (distance) P-C4' energy: -18.021
flat angles C4'-P-C4' energy: -29.571
flat angles P-C4'-P energy: -18.811
tors. eta vs tors. theta energy: -45.477
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -482.597580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.597580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.822195 (E_RNA)
where:
Base-Base interactions energy: -345.354
where: short stacking energy: -137.064
Base-Backbone interact. energy: -0.002
local terms energy: -137.466011
where:
bonds (distance) C4'-P energy: -24.429
bonds (distance) P-C4' energy: -15.497
flat angles C4'-P-C4' energy: -28.656
flat angles P-C4'-P energy: -21.933
tors. eta vs tors. theta energy: -46.951
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -543.022501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.022501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.102213 (E_RNA)
where:
Base-Base interactions energy: -387.625
where: short stacking energy: -153.628
Base-Backbone interact. energy: -0.041
local terms energy: -156.869222
where:
bonds (distance) C4'-P energy: -20.841
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -30.674
flat angles P-C4'-P energy: -28.954
tors. eta vs tors. theta energy: -48.314
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -532.684138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.684138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.154973 (E_RNA)
where:
Base-Base interactions energy: -381.888
where: short stacking energy: -147.424
Base-Backbone interact. energy: -0.213
local terms energy: -151.053739
where:
bonds (distance) C4'-P energy: -27.402
bonds (distance) P-C4' energy: -24.990
flat angles C4'-P-C4' energy: -29.519
flat angles P-C4'-P energy: -22.034
tors. eta vs tors. theta energy: -47.108
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -528.889915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.889915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.149218 (E_RNA)
where:
Base-Base interactions energy: -383.230
where: short stacking energy: -146.949
Base-Backbone interact. energy: -0.001
local terms energy: -145.918021
where:
bonds (distance) C4'-P energy: -27.374
bonds (distance) P-C4' energy: -23.177
flat angles C4'-P-C4' energy: -26.752
flat angles P-C4'-P energy: -19.849
tors. eta vs tors. theta energy: -48.766
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -516.422177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.422177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.949061 (E_RNA)
where:
Base-Base interactions energy: -361.792
where: short stacking energy: -143.024
Base-Backbone interact. energy: -0.188
local terms energy: -155.968894
where:
bonds (distance) C4'-P energy: -28.743
bonds (distance) P-C4' energy: -24.257
flat angles C4'-P-C4' energy: -28.607
flat angles P-C4'-P energy: -25.595
tors. eta vs tors. theta energy: -48.766
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -504.301998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.301998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.959467 (E_RNA)
where:
Base-Base interactions energy: -365.145
where: short stacking energy: -140.916
Base-Backbone interact. energy: -0.307
local terms energy: -139.508068
where:
bonds (distance) C4'-P energy: -17.150
bonds (distance) P-C4' energy: -25.704
flat angles C4'-P-C4' energy: -29.084
flat angles P-C4'-P energy: -20.049
tors. eta vs tors. theta energy: -47.522
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -500.233811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.233811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.931009 (E_RNA)
where:
Base-Base interactions energy: -365.992
where: short stacking energy: -139.072
Base-Backbone interact. energy: -0.206
local terms energy: -134.733821
where:
bonds (distance) C4'-P energy: -25.773
bonds (distance) P-C4' energy: -26.142
flat angles C4'-P-C4' energy: -21.691
flat angles P-C4'-P energy: -18.724
tors. eta vs tors. theta energy: -42.405
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -510.329223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.329223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.888848 (E_RNA)
where:
Base-Base interactions energy: -360.190
where: short stacking energy: -143.423
Base-Backbone interact. energy: -0.025
local terms energy: -150.673272
where:
bonds (distance) C4'-P energy: -24.542
bonds (distance) P-C4' energy: -24.495
flat angles C4'-P-C4' energy: -30.896
flat angles P-C4'-P energy: -22.862
tors. eta vs tors. theta energy: -47.878
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -494.264705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.264705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.382766 (E_RNA)
where:
Base-Base interactions energy: -359.774
where: short stacking energy: -140.179
Base-Backbone interact. energy: -0.045
local terms energy: -137.795015
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -18.763
flat angles C4'-P-C4' energy: -26.762
flat angles P-C4'-P energy: -22.107
tors. eta vs tors. theta energy: -43.929
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.232 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -479.265422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.265422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.924872 (E_RNA)
where:
Base-Base interactions energy: -336.588
where: short stacking energy: -128.511
Base-Backbone interact. energy: -0.002
local terms energy: -143.334637
where:
bonds (distance) C4'-P energy: -29.702
bonds (distance) P-C4' energy: -28.464
flat angles C4'-P-C4' energy: -27.887
flat angles P-C4'-P energy: -12.710
tors. eta vs tors. theta energy: -44.571
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: 3
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -481.573252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.573252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.073460 (E_RNA)
where:
Base-Base interactions energy: -352.492
where: short stacking energy: -138.566
Base-Backbone interact. energy: -0.051
local terms energy: -129.531018
where:
bonds (distance) C4'-P energy: -14.648
bonds (distance) P-C4' energy: -24.214
flat angles C4'-P-C4' energy: -28.105
flat angles P-C4'-P energy: -18.654
tors. eta vs tors. theta energy: -43.910
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -547.240729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.240729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.971120 (E_RNA)
where:
Base-Base interactions energy: -385.325
where: short stacking energy: -155.390
Base-Backbone interact. energy: -0.280
local terms energy: -162.445931
where:
bonds (distance) C4'-P energy: -27.552
bonds (distance) P-C4' energy: -28.470
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -23.095
tors. eta vs tors. theta energy: -50.542
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -531.900403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.900403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.148432 (E_RNA)
where:
Base-Base interactions energy: -374.526
where: short stacking energy: -145.647
Base-Backbone interact. energy: -0.037
local terms energy: -158.585816
where:
bonds (distance) C4'-P energy: -23.952
bonds (distance) P-C4' energy: -34.176
flat angles C4'-P-C4' energy: -29.579
flat angles P-C4'-P energy: -23.272
tors. eta vs tors. theta energy: -47.607
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -520.443707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.443707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.673600 (E_RNA)
where:
Base-Base interactions energy: -372.007
where: short stacking energy: -141.365
Base-Backbone interact. energy: -0.043
local terms energy: -148.849497
where:
bonds (distance) C4'-P energy: -27.887
bonds (distance) P-C4' energy: -24.898
flat angles C4'-P-C4' energy: -28.661
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -45.288
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -531.159232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.159232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.427852 (E_RNA)
where:
Base-Base interactions energy: -371.857
where: short stacking energy: -140.341
Base-Backbone interact. energy: -0.008
local terms energy: -159.563021
where:
bonds (distance) C4'-P energy: -29.728
bonds (distance) P-C4' energy: -29.991
flat angles C4'-P-C4' energy: -29.803
flat angles P-C4'-P energy: -22.684
tors. eta vs tors. theta energy: -47.356
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -514.658598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.658598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.173359 (E_RNA)
where:
Base-Base interactions energy: -371.175
where: short stacking energy: -143.042
Base-Backbone interact. energy: -0.038
local terms energy: -143.959936
where:
bonds (distance) C4'-P energy: -24.092
bonds (distance) P-C4' energy: -25.741
flat angles C4'-P-C4' energy: -27.833
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -45.819
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: 8
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -502.572090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.572090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.184129 (E_RNA)
where:
Base-Base interactions energy: -357.690
where: short stacking energy: -140.528
Base-Backbone interact. energy: -0.667
local terms energy: -145.239509
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -25.661
flat angles C4'-P-C4' energy: -29.525
flat angles P-C4'-P energy: -19.870
tors. eta vs tors. theta energy: -42.696
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -488.345978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.345978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.798207 (E_RNA)
where:
Base-Base interactions energy: -354.023
where: short stacking energy: -140.003
Base-Backbone interact. energy: -0.055
local terms energy: -136.194967
where:
bonds (distance) C4'-P energy: -17.147
bonds (distance) P-C4' energy: -24.150
flat angles C4'-P-C4' energy: -28.120
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -45.390
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -486.276371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.276371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.941453 (E_RNA)
where:
Base-Base interactions energy: -352.712
where: short stacking energy: -131.274
Base-Backbone interact. energy: 1.790
local terms energy: -136.437508
where:
bonds (distance) C4'-P energy: -23.407
bonds (distance) P-C4' energy: -24.619
flat angles C4'-P-C4' energy: -23.570
flat angles P-C4'-P energy: -18.991
tors. eta vs tors. theta energy: -45.850
Dist. restrs. and SS energy: 0.665 (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: 3
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -467.526720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.526720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.287320 (E_RNA)
where:
Base-Base interactions energy: -343.426
where: short stacking energy: -137.545
Base-Backbone interact. energy: -0.249
local terms energy: -124.612809
where:
bonds (distance) C4'-P energy: -19.363
bonds (distance) P-C4' energy: -19.942
flat angles C4'-P-C4' energy: -24.579
flat angles P-C4'-P energy: -17.253
tors. eta vs tors. theta energy: -43.476
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: 10, replica: 6
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -459.038009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.038009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.578006 (E_RNA)
where:
Base-Base interactions energy: -335.445
where: short stacking energy: -125.721
Base-Backbone interact. energy: -0.163
local terms energy: -123.970053
where:
bonds (distance) C4'-P energy: -20.853
bonds (distance) P-C4' energy: -21.908
flat angles C4'-P-C4' energy: -22.331
flat angles P-C4'-P energy: -18.311
tors. eta vs tors. theta energy: -40.568
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: 10
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -548.432844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.432844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.899744 (E_RNA)
where:
Base-Base interactions energy: -387.367
where: short stacking energy: -153.721
Base-Backbone interact. energy: -0.488
local terms energy: -161.267697
where:
bonds (distance) C4'-P energy: -27.379
bonds (distance) P-C4' energy: -28.322
flat angles C4'-P-C4' energy: -30.245
flat angles P-C4'-P energy: -25.244
tors. eta vs tors. theta energy: -50.078
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -524.666334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.666334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.291208 (E_RNA)
where:
Base-Base interactions energy: -375.175
where: short stacking energy: -141.300
Base-Backbone interact. energy: -0.015
local terms energy: -150.101150
where:
bonds (distance) C4'-P energy: -25.625
bonds (distance) P-C4' energy: -32.712
flat angles C4'-P-C4' energy: -23.947
flat angles P-C4'-P energy: -22.730
tors. eta vs tors. theta energy: -45.088
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: 3, replica: 4
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -532.324053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.324053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.826657 (E_RNA)
where:
Base-Base interactions energy: -378.816
where: short stacking energy: -149.556
Base-Backbone interact. energy: -0.003
local terms energy: -155.076779
where:
bonds (distance) C4'-P energy: -32.184
bonds (distance) P-C4' energy: -23.700
flat angles C4'-P-C4' energy: -28.990
flat angles P-C4'-P energy: -21.394
tors. eta vs tors. theta energy: -48.809
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -528.799679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.799679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.268072 (E_RNA)
where:
Base-Base interactions energy: -366.502
where: short stacking energy: -145.469
Base-Backbone interact. energy: -0.004
local terms energy: -162.762686
where:
bonds (distance) C4'-P energy: -26.123
bonds (distance) P-C4' energy: -30.795
flat angles C4'-P-C4' energy: -31.946
flat angles P-C4'-P energy: -24.333
tors. eta vs tors. theta energy: -49.566
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: 1
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -514.274591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.274591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.556323 (E_RNA)
where:
Base-Base interactions energy: -362.398
where: short stacking energy: -138.346
Base-Backbone interact. energy: -0.031
local terms energy: -152.126539
where:
bonds (distance) C4'-P energy: -27.460
bonds (distance) P-C4' energy: -26.443
flat angles C4'-P-C4' energy: -28.430
flat angles P-C4'-P energy: -23.228
tors. eta vs tors. theta energy: -46.565
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: 8
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -510.443099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.443099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.208596 (E_RNA)
where:
Base-Base interactions energy: -362.399
where: short stacking energy: -143.848
Base-Backbone interact. energy: -0.008
local terms energy: -150.446539
where:
bonds (distance) C4'-P energy: -29.014
bonds (distance) P-C4' energy: -23.750
flat angles C4'-P-C4' energy: -29.336
flat angles P-C4'-P energy: -21.795
tors. eta vs tors. theta energy: -46.552
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -497.598954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.598954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.485370 (E_RNA)
where:
Base-Base interactions energy: -355.369
where: short stacking energy: -141.203
Base-Backbone interact. energy: -0.004
local terms energy: -143.113186
where:
bonds (distance) C4'-P energy: -23.125
bonds (distance) P-C4' energy: -20.787
flat angles C4'-P-C4' energy: -28.073
flat angles P-C4'-P energy: -26.594
tors. eta vs tors. theta energy: -44.534
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -483.134595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.134595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.354442 (E_RNA)
where:
Base-Base interactions energy: -354.957
where: short stacking energy: -136.078
Base-Backbone interact. energy: -0.582
local terms energy: -128.827607
where:
bonds (distance) C4'-P energy: -8.357
bonds (distance) P-C4' energy: -26.330
flat angles C4'-P-C4' energy: -32.465
flat angles P-C4'-P energy: -18.402
tors. eta vs tors. theta energy: -43.273
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -489.105791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.105791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.568570 (E_RNA)
where:
Base-Base interactions energy: -348.945
where: short stacking energy: -130.599
Base-Backbone interact. energy: -0.068
local terms energy: -140.555442
where:
bonds (distance) C4'-P energy: -27.778
bonds (distance) P-C4' energy: -18.574
flat angles C4'-P-C4' energy: -28.265
flat angles P-C4'-P energy: -21.976
tors. eta vs tors. theta energy: -43.963
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: 10, replica: 6
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -471.244459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.244459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.430026 (E_RNA)
where:
Base-Base interactions energy: -344.325
where: short stacking energy: -128.310
Base-Backbone interact. energy: -0.214
local terms energy: -126.891342
where:
bonds (distance) C4'-P energy: -20.346
bonds (distance) P-C4' energy: -31.313
flat angles C4'-P-C4' energy: -21.514
flat angles P-C4'-P energy: -13.638
tors. eta vs tors. theta energy: -40.081
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -554.762926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.762926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.330312 (E_RNA)
where:
Base-Base interactions energy: -379.085
where: short stacking energy: -148.352
Base-Backbone interact. energy: -0.000
local terms energy: -176.245203
where:
bonds (distance) C4'-P energy: -28.374
bonds (distance) P-C4' energy: -29.536
flat angles C4'-P-C4' energy: -36.496
flat angles P-C4'-P energy: -29.159
tors. eta vs tors. theta energy: -52.680
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: 2, replica: 2
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -546.486156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.486156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.786885 (E_RNA)
where:
Base-Base interactions energy: -390.637
where: short stacking energy: -156.871
Base-Backbone interact. energy: -0.290
local terms energy: -155.860307
where:
bonds (distance) C4'-P energy: -30.019
bonds (distance) P-C4' energy: -20.548
flat angles C4'-P-C4' energy: -30.845
flat angles P-C4'-P energy: -24.941
tors. eta vs tors. theta energy: -49.507
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: 330
Temperature: 1.000000
Total energy: -530.083085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.083085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.622055 (E_RNA)
where:
Base-Base interactions energy: -380.327
where: short stacking energy: -151.233
Base-Backbone interact. energy: -0.000
local terms energy: -150.294772
where:
bonds (distance) C4'-P energy: -29.563
bonds (distance) P-C4' energy: -20.127
flat angles C4'-P-C4' energy: -30.212
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -47.424
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: 4, replica: 9
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -520.615162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.615162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.680798 (E_RNA)
where:
Base-Base interactions energy: -377.788
where: short stacking energy: -149.222
Base-Backbone interact. energy: 0.310
local terms energy: -144.074215
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -17.813
flat angles C4'-P-C4' energy: -32.218
flat angles P-C4'-P energy: -23.301
tors. eta vs tors. theta energy: -44.665
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -508.183828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.183828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.293354 (E_RNA)
where:
Base-Base interactions energy: -368.727
where: short stacking energy: -142.938
Base-Backbone interact. energy: -0.005
local terms energy: -139.561132
where:
bonds (distance) C4'-P energy: -26.934
bonds (distance) P-C4' energy: -15.782
flat angles C4'-P-C4' energy: -30.215
flat angles P-C4'-P energy: -23.773
tors. eta vs tors. theta energy: -42.857
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: 8
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -506.051895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.051895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.104041 (E_RNA)
where:
Base-Base interactions energy: -361.043
where: short stacking energy: -145.724
Base-Backbone interact. energy: -0.051
local terms energy: -146.018114
where:
bonds (distance) C4'-P energy: -25.208
bonds (distance) P-C4' energy: -26.733
flat angles C4'-P-C4' energy: -25.334
flat angles P-C4'-P energy: -21.033
tors. eta vs tors. theta energy: -47.711
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -500.561858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.561858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.988010 (E_RNA)
where:
Base-Base interactions energy: -357.112
where: short stacking energy: -139.927
Base-Backbone interact. energy: -0.003
local terms energy: -145.346180
where:
bonds (distance) C4'-P energy: -28.771
bonds (distance) P-C4' energy: -24.004
flat angles C4'-P-C4' energy: -28.103
flat angles P-C4'-P energy: -20.893
tors. eta vs tors. theta energy: -43.576
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -485.164745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.164745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.091027 (E_RNA)
where:
Base-Base interactions energy: -354.471
where: short stacking energy: -136.413
Base-Backbone interact. energy: -0.003
local terms energy: -131.617487
where:
bonds (distance) C4'-P energy: -15.482
bonds (distance) P-C4' energy: -24.540
flat angles C4'-P-C4' energy: -26.538
flat angles P-C4'-P energy: -22.768
tors. eta vs tors. theta energy: -42.290
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -474.548544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.548544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.349417 (E_RNA)
where:
Base-Base interactions energy: -336.559
where: short stacking energy: -135.108
Base-Backbone interact. energy: -0.397
local terms energy: -138.394249
where:
bonds (distance) C4'-P energy: -21.508
bonds (distance) P-C4' energy: -25.418
flat angles C4'-P-C4' energy: -28.511
flat angles P-C4'-P energy: -20.486
tors. eta vs tors. theta energy: -42.471
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -465.632716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.632716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.492513 (E_RNA)
where:
Base-Base interactions energy: -343.575
where: short stacking energy: -132.147
Base-Backbone interact. energy: -0.001
local terms energy: -122.916160
where:
bonds (distance) C4'-P energy: -20.539
bonds (distance) P-C4' energy: -26.811
flat angles C4'-P-C4' energy: -24.607
flat angles P-C4'-P energy: -13.228
tors. eta vs tors. theta energy: -37.732
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: 1, replica: 10
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -550.341063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.341063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.715874 (E_RNA)
where:
Base-Base interactions energy: -381.047
where: short stacking energy: -151.574
Base-Backbone interact. energy: -0.001
local terms energy: -169.667749
where:
bonds (distance) C4'-P energy: -30.143
bonds (distance) P-C4' energy: -30.772
flat angles C4'-P-C4' energy: -33.106
flat angles P-C4'-P energy: -24.159
tors. eta vs tors. theta energy: -51.487
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -544.563891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.563891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.757779 (E_RNA)
where:
Base-Base interactions energy: -383.954
where: short stacking energy: -153.140
Base-Backbone interact. energy: -0.010
local terms energy: -160.793203
where:
bonds (distance) C4'-P energy: -26.904
bonds (distance) P-C4' energy: -30.601
flat angles C4'-P-C4' energy: -30.734
flat angles P-C4'-P energy: -22.178
tors. eta vs tors. theta energy: -50.377
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -536.647021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.647021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.814812 (E_RNA)
where:
Base-Base interactions energy: -380.567
where: short stacking energy: -145.609
Base-Backbone interact. energy: -0.004
local terms energy: -156.243516
where:
bonds (distance) C4'-P energy: -24.136
bonds (distance) P-C4' energy: -27.976
flat angles C4'-P-C4' energy: -32.626
flat angles P-C4'-P energy: -23.524
tors. eta vs tors. theta energy: -47.982
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: 331
Temperature: 1.050000
Total energy: -520.304402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.304402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.459741 (E_RNA)
where:
Base-Base interactions energy: -361.761
where: short stacking energy: -136.726
Base-Backbone interact. energy: -0.001
local terms energy: -159.130729
where:
bonds (distance) C4'-P energy: -27.084
bonds (distance) P-C4' energy: -27.741
flat angles C4'-P-C4' energy: -35.613
flat angles P-C4'-P energy: -23.182
tors. eta vs tors. theta energy: -45.511
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -519.423589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.423589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.505627 (E_RNA)
where:
Base-Base interactions energy: -368.799
where: short stacking energy: -145.786
Base-Backbone interact. energy: -0.004
local terms energy: -150.702909
where:
bonds (distance) C4'-P energy: -25.813
bonds (distance) P-C4' energy: -22.916
flat angles C4'-P-C4' energy: -28.860
flat angles P-C4'-P energy: -23.132
tors. eta vs tors. theta energy: -49.982
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -514.358319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.358319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.172289 (E_RNA)
where:
Base-Base interactions energy: -363.176
where: short stacking energy: -140.469
Base-Backbone interact. energy: -0.004
local terms energy: -151.991569
where:
bonds (distance) C4'-P energy: -29.540
bonds (distance) P-C4' energy: -27.003
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -19.330
tors. eta vs tors. theta energy: -45.768
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: 7, replica: 8
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -498.690338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.690338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.232071 (E_RNA)
where:
Base-Base interactions energy: -354.236
where: short stacking energy: -137.757
Base-Backbone interact. energy: -0.010
local terms energy: -144.985485
where:
bonds (distance) C4'-P energy: -25.641
bonds (distance) P-C4' energy: -24.035
flat angles C4'-P-C4' energy: -27.098
flat angles P-C4'-P energy: -22.037
tors. eta vs tors. theta energy: -46.174
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -486.778179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.778179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.342398 (E_RNA)
where:
Base-Base interactions energy: -345.493
where: short stacking energy: -139.291
Base-Backbone interact. energy: -0.300
local terms energy: -141.550036
where:
bonds (distance) C4'-P energy: -12.150
bonds (distance) P-C4' energy: -23.928
flat angles C4'-P-C4' energy: -33.589
flat angles P-C4'-P energy: -29.030
tors. eta vs tors. theta energy: -42.853
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -468.285861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.285861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.812235 (E_RNA)
where:
Base-Base interactions energy: -351.405
where: short stacking energy: -132.510
Base-Backbone interact. energy: -0.052
local terms energy: -117.438353
where:
bonds (distance) C4'-P energy: -20.445
bonds (distance) P-C4' energy: -13.717
flat angles C4'-P-C4' energy: -21.686
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -41.330
Dist. restrs. and SS energy: 0.526 (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: 3
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -481.954002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.954002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.438274 (E_RNA)
where:
Base-Base interactions energy: -348.177
where: short stacking energy: -128.194
Base-Backbone interact. energy: -0.146
local terms energy: -134.114613
where:
bonds (distance) C4'-P energy: -22.132
bonds (distance) P-C4' energy: -17.005
flat angles C4'-P-C4' energy: -28.628
flat angles P-C4'-P energy: -21.913
tors. eta vs tors. theta energy: -44.437
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: 1, replica: 4
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -562.094552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.094552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.313899 (E_RNA)
where:
Base-Base interactions energy: -395.285
where: short stacking energy: -154.719
Base-Backbone interact. energy: -0.170
local terms energy: -167.059376
where:
bonds (distance) C4'-P energy: -28.878
bonds (distance) P-C4' energy: -30.235
flat angles C4'-P-C4' energy: -32.344
flat angles P-C4'-P energy: -25.367
tors. eta vs tors. theta energy: -50.236
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -537.249226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.249226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.319019 (E_RNA)
where:
Base-Base interactions energy: -382.239
where: short stacking energy: -148.583
Base-Backbone interact. energy: -0.001
local terms energy: -155.079266
where:
bonds (distance) C4'-P energy: -22.492
bonds (distance) P-C4' energy: -29.527
flat angles C4'-P-C4' energy: -28.837
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -51.459
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: 2
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -533.307949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.307949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.756393 (E_RNA)
where:
Base-Base interactions energy: -372.474
where: short stacking energy: -151.244
Base-Backbone interact. energy: -0.002
local terms energy: -161.280639
where:
bonds (distance) C4'-P energy: -24.171
bonds (distance) P-C4' energy: -28.488
flat angles C4'-P-C4' energy: -34.693
flat angles P-C4'-P energy: -27.533
tors. eta vs tors. theta energy: -46.395
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: 4, replica: 1
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -520.937092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.937092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.035680 (E_RNA)
where:
Base-Base interactions energy: -370.739
where: short stacking energy: -144.000
Base-Backbone interact. energy: -0.003
local terms energy: -150.293472
where:
bonds (distance) C4'-P energy: -22.245
bonds (distance) P-C4' energy: -27.012
flat angles C4'-P-C4' energy: -30.584
flat angles P-C4'-P energy: -19.422
tors. eta vs tors. theta energy: -51.030
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: 5
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -519.391796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.391796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.589995 (E_RNA)
where:
Base-Base interactions energy: -365.914
where: short stacking energy: -140.024
Base-Backbone interact. energy: -0.011
local terms energy: -154.107258
where:
bonds (distance) C4'-P energy: -29.323
bonds (distance) P-C4' energy: -26.858
flat angles C4'-P-C4' energy: -32.673
flat angles P-C4'-P energy: -19.256
tors. eta vs tors. theta energy: -45.997
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -514.456739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.456739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.114521 (E_RNA)
where:
Base-Base interactions energy: -366.801
where: short stacking energy: -142.960
Base-Backbone interact. energy: -0.014
local terms energy: -148.300240
where:
bonds (distance) C4'-P energy: -23.735
bonds (distance) P-C4' energy: -26.806
flat angles C4'-P-C4' energy: -28.242
flat angles P-C4'-P energy: -21.577
tors. eta vs tors. theta energy: -47.940
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -484.077377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.077377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.635712 (E_RNA)
where:
Base-Base interactions energy: -349.504
where: short stacking energy: -128.047
Base-Backbone interact. energy: 0.658
local terms energy: -135.789417
where:
bonds (distance) C4'-P energy: -28.347
bonds (distance) P-C4' energy: -21.688
flat angles C4'-P-C4' energy: -28.039
flat angles P-C4'-P energy: -17.261
tors. eta vs tors. theta energy: -40.454
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -481.638708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.638708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.917329 (E_RNA)
where:
Base-Base interactions energy: -349.249
where: short stacking energy: -131.671
Base-Backbone interact. energy: 1.098
local terms energy: -134.671399
where:
bonds (distance) C4'-P energy: -28.693
bonds (distance) P-C4' energy: -23.313
flat angles C4'-P-C4' energy: -28.105
flat angles P-C4'-P energy: -14.828
tors. eta vs tors. theta energy: -39.733
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -479.792741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.792741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.452497 (E_RNA)
where:
Base-Base interactions energy: -346.689
where: short stacking energy: -135.514
Base-Backbone interact. energy: -0.016
local terms energy: -133.747283
where:
bonds (distance) C4'-P energy: -22.365
bonds (distance) P-C4' energy: -18.651
flat angles C4'-P-C4' energy: -27.373
flat angles P-C4'-P energy: -19.803
tors. eta vs tors. theta energy: -45.556
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -477.844748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.844748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.239968 (E_RNA)
where:
Base-Base interactions energy: -349.456
where: short stacking energy: -137.652
Base-Backbone interact. energy: -0.153
local terms energy: -128.631473
where:
bonds (distance) C4'-P energy: -19.682
bonds (distance) P-C4' energy: -18.788
flat angles C4'-P-C4' energy: -29.047
flat angles P-C4'-P energy: -19.926
tors. eta vs tors. theta energy: -41.188
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: 4
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -546.401151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.401151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.575559 (E_RNA)
where:
Base-Base interactions energy: -388.967
where: short stacking energy: -150.286
Base-Backbone interact. energy: -0.154
local terms energy: -157.455274
where:
bonds (distance) C4'-P energy: -23.622
bonds (distance) P-C4' energy: -29.296
flat angles C4'-P-C4' energy: -31.693
flat angles P-C4'-P energy: -20.766
tors. eta vs tors. theta energy: -52.079
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: 2
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -528.070953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.070953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.367451 (E_RNA)
where:
Base-Base interactions energy: -374.927
where: short stacking energy: -146.993
Base-Backbone interact. energy: -0.730
local terms energy: -152.710507
where:
bonds (distance) C4'-P energy: -23.609
bonds (distance) P-C4' energy: -24.963
flat angles C4'-P-C4' energy: -32.678
flat angles P-C4'-P energy: -24.636
tors. eta vs tors. theta energy: -46.824
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -526.240565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.240565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.547163 (E_RNA)
where:
Base-Base interactions energy: -373.141
where: short stacking energy: -148.470
Base-Backbone interact. energy: -0.001
local terms energy: -153.405841
where:
bonds (distance) C4'-P energy: -24.993
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -21.542
tors. eta vs tors. theta energy: -47.225
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: 5
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -525.791854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.791854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.218305 (E_RNA)
where:
Base-Base interactions energy: -361.723
where: short stacking energy: -137.866
Base-Backbone interact. energy: -0.071
local terms energy: -164.424077
where:
bonds (distance) C4'-P energy: -29.604
bonds (distance) P-C4' energy: -32.111
flat angles C4'-P-C4' energy: -29.356
flat angles P-C4'-P energy: -25.323
tors. eta vs tors. theta energy: -48.030
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: 1
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -517.547631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.547631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.700569 (E_RNA)
where:
Base-Base interactions energy: -370.000
where: short stacking energy: -146.724
Base-Backbone interact. energy: -0.134
local terms energy: -149.508256
where:
bonds (distance) C4'-P energy: -17.969
bonds (distance) P-C4' energy: -27.432
flat angles C4'-P-C4' energy: -29.641
flat angles P-C4'-P energy: -23.707
tors. eta vs tors. theta energy: -50.759
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -513.580919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.580919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.276465 (E_RNA)
where:
Base-Base interactions energy: -359.798
where: short stacking energy: -143.347
Base-Backbone interact. energy: -0.022
local terms energy: -155.369997
where:
bonds (distance) C4'-P energy: -26.389
bonds (distance) P-C4' energy: -26.617
flat angles C4'-P-C4' energy: -32.685
flat angles P-C4'-P energy: -22.899
tors. eta vs tors. theta energy: -46.779
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -502.616684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.616684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.799111 (E_RNA)
where:
Base-Base interactions energy: -366.929
where: short stacking energy: -143.925
Base-Backbone interact. energy: -0.308
local terms energy: -135.562115
where:
bonds (distance) C4'-P energy: -20.673
bonds (distance) P-C4' energy: -18.149
flat angles C4'-P-C4' energy: -25.029
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -49.146
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: 333
Temperature: 1.250000
Total energy: -494.881086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.881086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.411079 (E_RNA)
where:
Base-Base interactions energy: -358.843
where: short stacking energy: -143.185
Base-Backbone interact. energy: -0.040
local terms energy: -136.528614
where:
bonds (distance) C4'-P energy: -21.277
bonds (distance) P-C4' energy: -23.118
flat angles C4'-P-C4' energy: -27.981
flat angles P-C4'-P energy: -20.115
tors. eta vs tors. theta energy: -44.037
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: 8
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -471.942084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.942084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.155664 (E_RNA)
where:
Base-Base interactions energy: -339.359
where: short stacking energy: -132.282
Base-Backbone interact. energy: -0.161
local terms energy: -132.635047
where:
bonds (distance) C4'-P energy: -22.482
bonds (distance) P-C4' energy: -26.897
flat angles C4'-P-C4' energy: -19.640
flat angles P-C4'-P energy: -19.717
tors. eta vs tors. theta energy: -43.899
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -472.667888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.667888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.030342 (E_RNA)
where:
Base-Base interactions energy: -349.084
where: short stacking energy: -128.878
Base-Backbone interact. energy: 0.687
local terms energy: -124.807748
where:
bonds (distance) C4'-P energy: -14.311
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -23.147
flat angles P-C4'-P energy: -17.252
tors. eta vs tors. theta energy: -42.550
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -554.626552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.626552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.799016 (E_RNA)
where:
Base-Base interactions energy: -389.305
where: short stacking energy: -154.761
Base-Backbone interact. energy: -0.002
local terms energy: -165.492528
where:
bonds (distance) C4'-P energy: -29.066
bonds (distance) P-C4' energy: -29.098
flat angles C4'-P-C4' energy: -33.573
flat angles P-C4'-P energy: -22.857
tors. eta vs tors. theta energy: -50.899
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: 4
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -553.759149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.759149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.783470 (E_RNA)
where:
Base-Base interactions energy: -391.270
where: short stacking energy: -151.673
Base-Backbone interact. energy: -0.002
local terms energy: -163.510927
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -29.450
flat angles C4'-P-C4' energy: -32.288
flat angles P-C4'-P energy: -26.151
tors. eta vs tors. theta energy: -51.417
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -533.032363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.032363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.264817 (E_RNA)
where:
Base-Base interactions energy: -374.137
where: short stacking energy: -144.209
Base-Backbone interact. energy: -0.088
local terms energy: -159.080161
where:
bonds (distance) C4'-P energy: -23.331
bonds (distance) P-C4' energy: -32.223
flat angles C4'-P-C4' energy: -32.451
flat angles P-C4'-P energy: -23.818
tors. eta vs tors. theta energy: -47.257
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -534.276558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.276558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.013667 (E_RNA)
where:
Base-Base interactions energy: -370.491
where: short stacking energy: -141.984
Base-Backbone interact. energy: -0.078
local terms energy: -164.444697
where:
bonds (distance) C4'-P energy: -27.552
bonds (distance) P-C4' energy: -29.492
flat angles C4'-P-C4' energy: -33.874
flat angles P-C4'-P energy: -27.312
tors. eta vs tors. theta energy: -46.215
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -512.691407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.691407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.081202 (E_RNA)
where:
Base-Base interactions energy: -364.581
where: short stacking energy: -148.539
Base-Backbone interact. energy: -0.197
local terms energy: -148.303850
where:
bonds (distance) C4'-P energy: -26.121
bonds (distance) P-C4' energy: -27.021
flat angles C4'-P-C4' energy: -30.990
flat angles P-C4'-P energy: -16.740
tors. eta vs tors. theta energy: -47.432
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: 1
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -510.555905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.555905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.838819 (E_RNA)
where:
Base-Base interactions energy: -371.353
where: short stacking energy: -148.563
Base-Backbone interact. energy: -0.001
local terms energy: -139.484725
where:
bonds (distance) C4'-P energy: -22.566
bonds (distance) P-C4' energy: -11.642
flat angles C4'-P-C4' energy: -33.464
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -46.966
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: 7, replica: 3
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -504.751427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.751427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.946542 (E_RNA)
where:
Base-Base interactions energy: -363.936
where: short stacking energy: -142.694
Base-Backbone interact. energy: -0.056
local terms energy: -140.954552
where:
bonds (distance) C4'-P energy: -28.877
bonds (distance) P-C4' energy: -20.225
flat angles C4'-P-C4' energy: -30.509
flat angles P-C4'-P energy: -17.907
tors. eta vs tors. theta energy: -43.435
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: 9
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -492.067608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.067608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.274916 (E_RNA)
where:
Base-Base interactions energy: -346.752
where: short stacking energy: -136.150
Base-Backbone interact. energy: -0.012
local terms energy: -146.511342
where:
bonds (distance) C4'-P energy: -21.207
bonds (distance) P-C4' energy: -28.946
flat angles C4'-P-C4' energy: -28.052
flat angles P-C4'-P energy: -20.019
tors. eta vs tors. theta energy: -48.288
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -477.270158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.270158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.865607 (E_RNA)
where:
Base-Base interactions energy: -347.331
where: short stacking energy: -128.344
Base-Backbone interact. energy: -0.087
local terms energy: -130.447163
where:
bonds (distance) C4'-P energy: -15.648
bonds (distance) P-C4' energy: -20.652
flat angles C4'-P-C4' energy: -32.506
flat angles P-C4'-P energy: -18.501
tors. eta vs tors. theta energy: -43.140
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: 10, replica: 8
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -487.629855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.629855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.965433 (E_RNA)
where:
Base-Base interactions energy: -342.381
where: short stacking energy: -128.281
Base-Backbone interact. energy: -0.062
local terms energy: -145.523074
where:
bonds (distance) C4'-P energy: -27.063
bonds (distance) P-C4' energy: -17.864
flat angles C4'-P-C4' energy: -30.646
flat angles P-C4'-P energy: -25.946
tors. eta vs tors. theta energy: -44.004
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: 1, replica: 2
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -553.738551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.738551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.507598 (E_RNA)
where:
Base-Base interactions energy: -389.342
where: short stacking energy: -153.091
Base-Backbone interact. energy: -0.239
local terms energy: -164.926649
where:
bonds (distance) C4'-P energy: -30.377
bonds (distance) P-C4' energy: -30.695
flat angles C4'-P-C4' energy: -31.724
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -49.558
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -538.550018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.550018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.792332 (E_RNA)
where:
Base-Base interactions energy: -379.290
where: short stacking energy: -146.123
Base-Backbone interact. energy: -0.001
local terms energy: -160.541262
where:
bonds (distance) C4'-P energy: -27.386
bonds (distance) P-C4' energy: -31.432
flat angles C4'-P-C4' energy: -28.599
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -49.142
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -531.396398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.396398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.711541 (E_RNA)
where:
Base-Base interactions energy: -377.759
where: short stacking energy: -148.002
Base-Backbone interact. energy: -0.000
local terms energy: -153.968131
where:
bonds (distance) C4'-P energy: -27.319
bonds (distance) P-C4' energy: -24.730
flat angles C4'-P-C4' energy: -28.674
flat angles P-C4'-P energy: -23.217
tors. eta vs tors. theta energy: -50.029
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -524.610045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.610045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.061769 (E_RNA)
where:
Base-Base interactions energy: -378.745
where: short stacking energy: -140.139
Base-Backbone interact. energy: -0.126
local terms energy: -146.191458
where:
bonds (distance) C4'-P energy: -24.039
bonds (distance) P-C4' energy: -28.804
flat angles C4'-P-C4' energy: -22.723
flat angles P-C4'-P energy: -22.177
tors. eta vs tors. theta energy: -48.448
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: 335
Temperature: 1.100000
Total energy: -519.448727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.448727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.943562 (E_RNA)
where:
Base-Base interactions energy: -354.573
where: short stacking energy: -135.472
Base-Backbone interact. energy: -0.002
local terms energy: -165.368853
where:
bonds (distance) C4'-P energy: -29.053
bonds (distance) P-C4' energy: -29.311
flat angles C4'-P-C4' energy: -35.150
flat angles P-C4'-P energy: -25.258
tors. eta vs tors. theta energy: -46.597
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: 6, replica: 3
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -505.852474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.852474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.246783 (E_RNA)
where:
Base-Base interactions energy: -372.935
where: short stacking energy: -137.019
Base-Backbone interact. energy: -0.124
local terms energy: -133.306480
where:
bonds (distance) C4'-P energy: -19.459
bonds (distance) P-C4' energy: -24.253
flat angles C4'-P-C4' energy: -27.934
flat angles P-C4'-P energy: -20.267
tors. eta vs tors. theta energy: -41.393
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -498.998792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.998792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.307656 (E_RNA)
where:
Base-Base interactions energy: -354.019
where: short stacking energy: -135.054
Base-Backbone interact. energy: 0.319
local terms energy: -145.608117
where:
bonds (distance) C4'-P energy: -21.023
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -29.360
flat angles P-C4'-P energy: -21.485
tors. eta vs tors. theta energy: -47.431
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -494.077613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.077613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.726122 (E_RNA)
where:
Base-Base interactions energy: -356.661
where: short stacking energy: -138.005
Base-Backbone interact. energy: -0.022
local terms energy: -138.042522
where:
bonds (distance) C4'-P energy: -25.931
bonds (distance) P-C4' energy: -24.469
flat angles C4'-P-C4' energy: -24.710
flat angles P-C4'-P energy: -21.961
tors. eta vs tors. theta energy: -40.971
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -482.163780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.163780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.374564 (E_RNA)
where:
Base-Base interactions energy: -350.817
where: short stacking energy: -133.402
Base-Backbone interact. energy: -0.155
local terms energy: -131.402135
where:
bonds (distance) C4'-P energy: -25.565
bonds (distance) P-C4' energy: -18.600
flat angles C4'-P-C4' energy: -27.928
flat angles P-C4'-P energy: -15.811
tors. eta vs tors. theta energy: -43.499
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: 8
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -492.847987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.847987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.362820 (E_RNA)
where:
Base-Base interactions energy: -350.979
where: short stacking energy: -139.648
Base-Backbone interact. energy: -0.701
local terms energy: -142.023360
where:
bonds (distance) C4'-P energy: -24.036
bonds (distance) P-C4' energy: -22.502
flat angles C4'-P-C4' energy: -29.446
flat angles P-C4'-P energy: -23.303
tors. eta vs tors. theta energy: -42.736
Dist. restrs. and SS energy: 0.515 (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: 5
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -550.765672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.765672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.835555 (E_RNA)
where:
Base-Base interactions energy: -383.878
where: short stacking energy: -144.816
Base-Backbone interact. energy: 0.067
local terms energy: -167.023941
where:
bonds (distance) C4'-P energy: -30.657
bonds (distance) P-C4' energy: -33.232
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -23.107
tors. eta vs tors. theta energy: -47.333
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -546.174943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.174943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.666977 (E_RNA)
where:
Base-Base interactions energy: -384.182
where: short stacking energy: -144.479
Base-Backbone interact. energy: -0.016
local terms energy: -162.468972
where:
bonds (distance) C4'-P energy: -30.615
bonds (distance) P-C4' energy: -27.990
flat angles C4'-P-C4' energy: -33.677
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -47.618
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: 3, replica: 6
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -531.335939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.335939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.625334 (E_RNA)
where:
Base-Base interactions energy: -373.952
where: short stacking energy: -149.726
Base-Backbone interact. energy: -0.002
local terms energy: -157.671736
where:
bonds (distance) C4'-P energy: -26.872
bonds (distance) P-C4' energy: -27.292
flat angles C4'-P-C4' energy: -28.839
flat angles P-C4'-P energy: -25.896
tors. eta vs tors. theta energy: -48.773
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -517.860516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.860516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.763695 (E_RNA)
where:
Base-Base interactions energy: -375.459
where: short stacking energy: -147.778
Base-Backbone interact. energy: -0.342
local terms energy: -142.963238
where:
bonds (distance) C4'-P energy: -22.135
bonds (distance) P-C4' energy: -19.817
flat angles C4'-P-C4' energy: -28.166
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -49.117
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: 5, replica: 10
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -528.912906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.912906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.728379 (E_RNA)
where:
Base-Base interactions energy: -367.681
where: short stacking energy: -143.783
Base-Backbone interact. energy: -0.010
local terms energy: -162.037529
where:
bonds (distance) C4'-P energy: -25.139
bonds (distance) P-C4' energy: -32.316
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -22.723
tors. eta vs tors. theta energy: -51.657
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: 6, replica: 3
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -503.138802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.138802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.518957 (E_RNA)
where:
Base-Base interactions energy: -358.792
where: short stacking energy: -142.660
Base-Backbone interact. energy: -0.008
local terms energy: -144.719404
where:
bonds (distance) C4'-P energy: -23.198
bonds (distance) P-C4' energy: -27.831
flat angles C4'-P-C4' energy: -26.069
flat angles P-C4'-P energy: -22.426
tors. eta vs tors. theta energy: -45.195
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -487.984832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.984832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.157152 (E_RNA)
where:
Base-Base interactions energy: -344.949
where: short stacking energy: -128.264
Base-Backbone interact. energy: 0.303
local terms energy: -144.094100
where:
bonds (distance) C4'-P energy: -23.807
bonds (distance) P-C4' energy: -27.859
flat angles C4'-P-C4' energy: -29.970
flat angles P-C4'-P energy: -20.555
tors. eta vs tors. theta energy: -41.902
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -493.665475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.665475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.955107 (E_RNA)
where:
Base-Base interactions energy: -361.814
where: short stacking energy: -135.740
Base-Backbone interact. energy: 0.000
local terms energy: -132.141548
where:
bonds (distance) C4'-P energy: -19.844
bonds (distance) P-C4' energy: -18.821
flat angles C4'-P-C4' energy: -25.847
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -44.116
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: 9, replica: 8
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -485.955498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.955498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.202646 (E_RNA)
where:
Base-Base interactions energy: -341.321
where: short stacking energy: -127.966
Base-Backbone interact. energy: -0.183
local terms energy: -144.698888
where:
bonds (distance) C4'-P energy: -23.402
bonds (distance) P-C4' energy: -27.173
flat angles C4'-P-C4' energy: -28.555
flat angles P-C4'-P energy: -22.243
tors. eta vs tors. theta energy: -43.325
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: 9
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -471.113509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.113509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.807015 (E_RNA)
where:
Base-Base interactions energy: -336.823
where: short stacking energy: -132.545
Base-Backbone interact. energy: -0.077
local terms energy: -134.906993
where:
bonds (distance) C4'-P energy: -23.295
bonds (distance) P-C4' energy: -21.487
flat angles C4'-P-C4' energy: -30.762
flat angles P-C4'-P energy: -15.644
tors. eta vs tors. theta energy: -43.719
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -542.355989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.355989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.686951 (E_RNA)
where:
Base-Base interactions energy: -384.051
where: short stacking energy: -141.836
Base-Backbone interact. energy: -0.042
local terms energy: -158.594313
where:
bonds (distance) C4'-P energy: -26.411
bonds (distance) P-C4' energy: -27.646
flat angles C4'-P-C4' energy: -31.841
flat angles P-C4'-P energy: -23.563
tors. eta vs tors. theta energy: -49.133
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -548.267974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.267974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.515244 (E_RNA)
where:
Base-Base interactions energy: -391.434
where: short stacking energy: -157.862
Base-Backbone interact. energy: -0.001
local terms energy: -157.080100
where:
bonds (distance) C4'-P energy: -22.075
bonds (distance) P-C4' energy: -26.640
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -26.074
tors. eta vs tors. theta energy: -50.552
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -534.216552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.216552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.340924 (E_RNA)
where:
Base-Base interactions energy: -380.656
where: short stacking energy: -151.341
Base-Backbone interact. energy: -0.582
local terms energy: -153.102692
where:
bonds (distance) C4'-P energy: -27.842
bonds (distance) P-C4' energy: -26.191
flat angles C4'-P-C4' energy: -29.567
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -48.506
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: 10
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -521.539064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.539064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.106188 (E_RNA)
where:
Base-Base interactions energy: -372.724
where: short stacking energy: -145.588
Base-Backbone interact. energy: -0.575
local terms energy: -148.807219
where:
bonds (distance) C4'-P energy: -23.155
bonds (distance) P-C4' energy: -29.502
flat angles C4'-P-C4' energy: -30.459
flat angles P-C4'-P energy: -23.596
tors. eta vs tors. theta energy: -42.095
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: 5, replica: 4
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -516.264027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.264027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.731241 (E_RNA)
where:
Base-Base interactions energy: -368.119
where: short stacking energy: -137.618
Base-Backbone interact. energy: -0.002
local terms energy: -148.610951
where:
bonds (distance) C4'-P energy: -25.140
bonds (distance) P-C4' energy: -24.982
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -23.093
tors. eta vs tors. theta energy: -46.192
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -502.184870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.184870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.625689 (E_RNA)
where:
Base-Base interactions energy: -356.196
where: short stacking energy: -143.169
Base-Backbone interact. energy: -0.023
local terms energy: -146.407230
where:
bonds (distance) C4'-P energy: -25.909
bonds (distance) P-C4' energy: -29.548
flat angles C4'-P-C4' energy: -25.069
flat angles P-C4'-P energy: -19.841
tors. eta vs tors. theta energy: -46.041
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -486.240172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.240172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.787161 (E_RNA)
where:
Base-Base interactions energy: -345.033
where: short stacking energy: -131.662
Base-Backbone interact. energy: -0.101
local terms energy: -142.640774
where:
bonds (distance) C4'-P energy: -22.516
bonds (distance) P-C4' energy: -28.446
flat angles C4'-P-C4' energy: -29.451
flat angles P-C4'-P energy: -19.586
tors. eta vs tors. theta energy: -42.642
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -501.270914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.270914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.369004 (E_RNA)
where:
Base-Base interactions energy: -363.611
where: short stacking energy: -138.518
Base-Backbone interact. energy: -0.812
local terms energy: -136.945444
where:
bonds (distance) C4'-P energy: -17.129
bonds (distance) P-C4' energy: -23.901
flat angles C4'-P-C4' energy: -29.128
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -43.408
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: 9, replica: 8
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -482.443444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.443444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.012997 (E_RNA)
where:
Base-Base interactions energy: -338.889
where: short stacking energy: -129.946
Base-Backbone interact. energy: -0.004
local terms energy: -144.119843
where:
bonds (distance) C4'-P energy: -21.534
bonds (distance) P-C4' energy: -26.176
flat angles C4'-P-C4' energy: -29.530
flat angles P-C4'-P energy: -20.851
tors. eta vs tors. theta energy: -46.029
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: 10, replica: 9
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -441.458019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.458019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.701526 (E_RNA)
where:
Base-Base interactions energy: -319.380
where: short stacking energy: -119.531
Base-Backbone interact. energy: -0.006
local terms energy: -125.316139
where:
bonds (distance) C4'-P energy: -27.033
bonds (distance) P-C4' energy: -19.979
flat angles C4'-P-C4' energy: -23.559
flat angles P-C4'-P energy: -13.967
tors. eta vs tors. theta energy: -40.778
Dist. restrs. and SS energy: 3.244 (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: 2
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -550.404838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.404838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.670706 (E_RNA)
where:
Base-Base interactions energy: -384.875
where: short stacking energy: -151.739
Base-Backbone interact. energy: -0.245
local terms energy: -165.550776
where:
bonds (distance) C4'-P energy: -27.660
bonds (distance) P-C4' energy: -33.680
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -25.267
tors. eta vs tors. theta energy: -47.111
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: 338
Temperature: 0.950000
Total energy: -542.153519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.153519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.354348 (E_RNA)
where:
Base-Base interactions energy: -389.938
where: short stacking energy: -151.077
Base-Backbone interact. energy: -0.007
local terms energy: -152.409170
where:
bonds (distance) C4'-P energy: -23.337
bonds (distance) P-C4' energy: -25.697
flat angles C4'-P-C4' energy: -31.538
flat angles P-C4'-P energy: -21.824
tors. eta vs tors. theta energy: -50.012
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: 338
Temperature: 1.000000
Total energy: -538.947451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.947451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.145190 (E_RNA)
where:
Base-Base interactions energy: -378.356
where: short stacking energy: -145.577
Base-Backbone interact. energy: -0.001
local terms energy: -160.788146
where:
bonds (distance) C4'-P energy: -21.503
bonds (distance) P-C4' energy: -32.076
flat angles C4'-P-C4' energy: -32.382
flat angles P-C4'-P energy: -26.070
tors. eta vs tors. theta energy: -48.756
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: 10
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -517.589542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.589542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.810803 (E_RNA)
where:
Base-Base interactions energy: -384.044
where: short stacking energy: -146.949
Base-Backbone interact. energy: -0.004
local terms energy: -134.824150
where:
bonds (distance) C4'-P energy: -18.916
bonds (distance) P-C4' energy: -23.435
flat angles C4'-P-C4' energy: -25.887
flat angles P-C4'-P energy: -19.412
tors. eta vs tors. theta energy: -47.173
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -521.963469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.963469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.325031 (E_RNA)
where:
Base-Base interactions energy: -373.133
where: short stacking energy: -141.317
Base-Backbone interact. energy: -0.240
local terms energy: -148.952039
where:
bonds (distance) C4'-P energy: -26.027
bonds (distance) P-C4' energy: -25.525
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -22.564
tors. eta vs tors. theta energy: -46.309
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: 3
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -521.277439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.277439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.747003 (E_RNA)
where:
Base-Base interactions energy: -377.342
where: short stacking energy: -149.615
Base-Backbone interact. energy: -0.001
local terms energy: -144.403979
where:
bonds (distance) C4'-P energy: -22.679
bonds (distance) P-C4' energy: -20.808
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -23.425
tors. eta vs tors. theta energy: -49.102
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -506.141793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.141793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.998019 (E_RNA)
where:
Base-Base interactions energy: -355.403
where: short stacking energy: -134.219
Base-Backbone interact. energy: -0.002
local terms energy: -151.686239
where:
bonds (distance) C4'-P energy: -27.552
bonds (distance) P-C4' energy: -26.204
flat angles C4'-P-C4' energy: -29.311
flat angles P-C4'-P energy: -20.251
tors. eta vs tors. theta energy: -48.368
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -488.406115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.406115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.891612 (E_RNA)
where:
Base-Base interactions energy: -352.948
where: short stacking energy: -132.641
Base-Backbone interact. energy: -0.062
local terms energy: -135.881112
where:
bonds (distance) C4'-P energy: -21.903
bonds (distance) P-C4' energy: -28.014
flat angles C4'-P-C4' energy: -22.404
flat angles P-C4'-P energy: -20.082
tors. eta vs tors. theta energy: -43.479
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -500.133652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.133652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.412010 (E_RNA)
where:
Base-Base interactions energy: -348.702
where: short stacking energy: -133.977
Base-Backbone interact. energy: -0.011
local terms energy: -151.698705
where:
bonds (distance) C4'-P energy: -28.098
bonds (distance) P-C4' energy: -24.283
flat angles C4'-P-C4' energy: -26.984
flat angles P-C4'-P energy: -24.860
tors. eta vs tors. theta energy: -47.473
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: 9
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -453.664412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.664412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.383929 (E_RNA)
where:
Base-Base interactions energy: -334.259
where: short stacking energy: -127.238
Base-Backbone interact. energy: -0.136
local terms energy: -119.988401
where:
bonds (distance) C4'-P energy: -18.336
bonds (distance) P-C4' energy: -20.820
flat angles C4'-P-C4' energy: -21.188
flat angles P-C4'-P energy: -17.266
tors. eta vs tors. theta energy: -42.379
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: 2
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -551.612084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.612084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.389410 (E_RNA)
where:
Base-Base interactions energy: -389.219
where: short stacking energy: -155.894
Base-Backbone interact. energy: -0.129
local terms energy: -163.040669
where:
bonds (distance) C4'-P energy: -29.492
bonds (distance) P-C4' energy: -27.671
flat angles C4'-P-C4' energy: -34.086
flat angles P-C4'-P energy: -22.679
tors. eta vs tors. theta energy: -49.113
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: 2, replica: 6
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -540.549535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.549535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.117077 (E_RNA)
where:
Base-Base interactions energy: -387.794
where: short stacking energy: -152.301
Base-Backbone interact. energy: -0.050
local terms energy: -153.273160
where:
bonds (distance) C4'-P energy: -26.839
bonds (distance) P-C4' energy: -27.810
flat angles C4'-P-C4' energy: -29.003
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -48.584
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -537.041704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.041704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.322320 (E_RNA)
where:
Base-Base interactions energy: -380.818
where: short stacking energy: -147.316
Base-Backbone interact. energy: -0.001
local terms energy: -156.502893
where:
bonds (distance) C4'-P energy: -22.468
bonds (distance) P-C4' energy: -32.811
flat angles C4'-P-C4' energy: -28.895
flat angles P-C4'-P energy: -23.673
tors. eta vs tors. theta energy: -48.655
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -528.777848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.777848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.821019 (E_RNA)
where:
Base-Base interactions energy: -369.948
where: short stacking energy: -145.390
Base-Backbone interact. energy: -0.095
local terms energy: -158.778246
where:
bonds (distance) C4'-P energy: -30.615
bonds (distance) P-C4' energy: -27.926
flat angles C4'-P-C4' energy: -30.534
flat angles P-C4'-P energy: -25.228
tors. eta vs tors. theta energy: -44.476
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -515.678641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.678641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.854130 (E_RNA)
where:
Base-Base interactions energy: -366.360
where: short stacking energy: -143.368
Base-Backbone interact. energy: -0.633
local terms energy: -150.148100
where:
bonds (distance) C4'-P energy: -29.039
bonds (distance) P-C4' energy: -25.523
flat angles C4'-P-C4' energy: -27.694
flat angles P-C4'-P energy: -22.851
tors. eta vs tors. theta energy: -45.041
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -510.652077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.652077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.011021 (E_RNA)
where:
Base-Base interactions energy: -358.874
where: short stacking energy: -135.397
Base-Backbone interact. energy: -0.005
local terms energy: -152.131763
where:
bonds (distance) C4'-P energy: -20.006
bonds (distance) P-C4' energy: -29.372
flat angles C4'-P-C4' energy: -33.453
flat angles P-C4'-P energy: -24.540
tors. eta vs tors. theta energy: -44.761
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: 3
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -496.512089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.512089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.888349 (E_RNA)
where:
Base-Base interactions energy: -357.881
where: short stacking energy: -134.179
Base-Backbone interact. energy: -0.014
local terms energy: -138.994152
where:
bonds (distance) C4'-P energy: -25.384
bonds (distance) P-C4' energy: -24.503
flat angles C4'-P-C4' energy: -25.023
flat angles P-C4'-P energy: -17.124
tors. eta vs tors. theta energy: -46.960
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -487.292318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.292318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.578745 (E_RNA)
where:
Base-Base interactions energy: -363.161
where: short stacking energy: -137.837
Base-Backbone interact. energy: -0.087
local terms energy: -125.387274
where:
bonds (distance) C4'-P energy: -24.474
bonds (distance) P-C4' energy: -10.438
flat angles C4'-P-C4' energy: -26.114
flat angles P-C4'-P energy: -21.294
tors. eta vs tors. theta energy: -43.067
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -484.049181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.049181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.427283 (E_RNA)
where:
Base-Base interactions energy: -351.500
where: short stacking energy: -139.279
Base-Backbone interact. energy: 0.426
local terms energy: -133.353345
where:
bonds (distance) C4'-P energy: -16.725
bonds (distance) P-C4' energy: -27.439
flat angles C4'-P-C4' energy: -24.917
flat angles P-C4'-P energy: -19.483
tors. eta vs tors. theta energy: -44.789
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: 10, replica: 9
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -458.204271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.204271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.923130 (E_RNA)
where:
Base-Base interactions energy: -329.066
where: short stacking energy: -123.052
Base-Backbone interact. energy: -0.042
local terms energy: -129.815187
where:
bonds (distance) C4'-P energy: -20.094
bonds (distance) P-C4' energy: -12.833
flat angles C4'-P-C4' energy: -26.872
flat angles P-C4'-P energy: -27.735
tors. eta vs tors. theta energy: -42.281
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: 2
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -539.806890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.806890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.964300 (E_RNA)
where:
Base-Base interactions energy: -378.047
where: short stacking energy: -146.089
Base-Backbone interact. energy: -0.006
local terms energy: -161.911387
where:
bonds (distance) C4'-P energy: -27.157
bonds (distance) P-C4' energy: -28.722
flat angles C4'-P-C4' energy: -31.869
flat angles P-C4'-P energy: -24.830
tors. eta vs tors. theta energy: -49.332
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -532.210485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.210485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.314681 (E_RNA)
where:
Base-Base interactions energy: -376.777
where: short stacking energy: -148.048
Base-Backbone interact. energy: 0.611
local terms energy: -156.148928
where:
bonds (distance) C4'-P energy: -29.624
bonds (distance) P-C4' energy: -24.926
flat angles C4'-P-C4' energy: -30.703
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -46.490
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -537.989127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.989127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.969572 (E_RNA)
where:
Base-Base interactions energy: -372.784
where: short stacking energy: -145.394
Base-Backbone interact. energy: -0.000
local terms energy: -166.185222
where:
bonds (distance) C4'-P energy: -31.153
bonds (distance) P-C4' energy: -23.356
flat angles C4'-P-C4' energy: -34.633
flat angles P-C4'-P energy: -27.304
tors. eta vs tors. theta energy: -49.740
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -517.892295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.892295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.458922 (E_RNA)
where:
Base-Base interactions energy: -373.175
where: short stacking energy: -148.499
Base-Backbone interact. energy: -0.000
local terms energy: -145.283468
where:
bonds (distance) C4'-P energy: -26.239
bonds (distance) P-C4' energy: -22.865
flat angles C4'-P-C4' energy: -28.628
flat angles P-C4'-P energy: -19.601
tors. eta vs tors. theta energy: -47.950
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: 5, replica: 10
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -503.659146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.659146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.294347 (E_RNA)
where:
Base-Base interactions energy: -362.887
where: short stacking energy: -142.488
Base-Backbone interact. energy: -0.095
local terms energy: -141.971414
where:
bonds (distance) C4'-P energy: -28.461
bonds (distance) P-C4' energy: -23.562
flat angles C4'-P-C4' energy: -26.515
flat angles P-C4'-P energy: -14.609
tors. eta vs tors. theta energy: -48.824
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -495.039303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.039303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.813190 (E_RNA)
where:
Base-Base interactions energy: -356.088
where: short stacking energy: -135.353
Base-Backbone interact. energy: -0.017
local terms energy: -140.919606
where:
bonds (distance) C4'-P energy: -23.787
bonds (distance) P-C4' energy: -24.052
flat angles C4'-P-C4' energy: -29.482
flat angles P-C4'-P energy: -18.112
tors. eta vs tors. theta energy: -45.487
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -479.585838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.585838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.137841 (E_RNA)
where:
Base-Base interactions energy: -348.131
where: short stacking energy: -132.238
Base-Backbone interact. energy: -0.030
local terms energy: -133.566723
where:
bonds (distance) C4'-P energy: -20.033
bonds (distance) P-C4' energy: -21.240
flat angles C4'-P-C4' energy: -29.744
flat angles P-C4'-P energy: -19.273
tors. eta vs tors. theta energy: -43.277
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -479.142454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.142454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.299731 (E_RNA)
where:
Base-Base interactions energy: -338.828
where: short stacking energy: -126.345
Base-Backbone interact. energy: -0.007
local terms energy: -141.465138
where:
bonds (distance) C4'-P energy: -18.985
bonds (distance) P-C4' energy: -30.074
flat angles C4'-P-C4' energy: -25.600
flat angles P-C4'-P energy: -21.724
tors. eta vs tors. theta energy: -45.082
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -458.226723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.226723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.510098 (E_RNA)
where:
Base-Base interactions energy: -340.703
where: short stacking energy: -122.254
Base-Backbone interact. energy: -0.062
local terms energy: -117.744615
where:
bonds (distance) C4'-P energy: -21.216
bonds (distance) P-C4' energy: -19.531
flat angles C4'-P-C4' energy: -22.203
flat angles P-C4'-P energy: -16.022
tors. eta vs tors. theta energy: -38.774
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: 10, replica: 7
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -466.577604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.577604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.319972 (E_RNA)
where:
Base-Base interactions energy: -335.540
where: short stacking energy: -129.732
Base-Backbone interact. energy: -0.213
local terms energy: -131.567240
where:
bonds (distance) C4'-P energy: -22.735
bonds (distance) P-C4' energy: -19.855
flat angles C4'-P-C4' energy: -25.842
flat angles P-C4'-P energy: -22.454
tors. eta vs tors. theta energy: -40.681
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -543.189179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.189179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.425393 (E_RNA)
where:
Base-Base interactions energy: -384.455
where: short stacking energy: -156.843
Base-Backbone interact. energy: -0.001
local terms energy: -158.969109
where:
bonds (distance) C4'-P energy: -24.094
bonds (distance) P-C4' energy: -32.468
flat angles C4'-P-C4' energy: -31.482
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -47.848
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: 5
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -542.678082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.678082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.119280 (E_RNA)
where:
Base-Base interactions energy: -385.690
where: short stacking energy: -154.629
Base-Backbone interact. energy: -0.240
local terms energy: -157.189076
where:
bonds (distance) C4'-P energy: -29.083
bonds (distance) P-C4' energy: -27.465
flat angles C4'-P-C4' energy: -28.878
flat angles P-C4'-P energy: -24.029
tors. eta vs tors. theta energy: -47.735
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: 3, replica: 6
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -526.465809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.465809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.836207 (E_RNA)
where:
Base-Base interactions energy: -371.145
where: short stacking energy: -146.605
Base-Backbone interact. energy: -0.002
local terms energy: -155.688541
where:
bonds (distance) C4'-P energy: -32.937
bonds (distance) P-C4' energy: -23.680
flat angles C4'-P-C4' energy: -30.075
flat angles P-C4'-P energy: -21.828
tors. eta vs tors. theta energy: -47.168
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -515.150276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.150276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.489202 (E_RNA)
where:
Base-Base interactions energy: -358.556
where: short stacking energy: -139.286
Base-Backbone interact. energy: -0.001
local terms energy: -156.932851
where:
bonds (distance) C4'-P energy: -26.438
bonds (distance) P-C4' energy: -32.961
flat angles C4'-P-C4' energy: -26.334
flat angles P-C4'-P energy: -26.303
tors. eta vs tors. theta energy: -44.897
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: 10
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -497.778508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.778508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.431959 (E_RNA)
where:
Base-Base interactions energy: -362.779
where: short stacking energy: -141.931
Base-Backbone interact. energy: -0.086
local terms energy: -137.448733
where:
bonds (distance) C4'-P energy: -19.852
bonds (distance) P-C4' energy: -25.124
flat angles C4'-P-C4' energy: -23.245
flat angles P-C4'-P energy: -21.763
tors. eta vs tors. theta energy: -47.465
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -500.105804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.105804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.989854 (E_RNA)
where:
Base-Base interactions energy: -371.907
where: short stacking energy: -140.663
Base-Backbone interact. energy: -0.002
local terms energy: -131.346507
where:
bonds (distance) C4'-P energy: -23.888
bonds (distance) P-C4' energy: -15.813
flat angles C4'-P-C4' energy: -26.635
flat angles P-C4'-P energy: -17.397
tors. eta vs tors. theta energy: -47.613
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.265 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -490.610886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.610886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.125873 (E_RNA)
where:
Base-Base interactions energy: -351.543
where: short stacking energy: -135.225
Base-Backbone interact. energy: -0.001
local terms energy: -144.433132
where:
bonds (distance) C4'-P energy: -22.652
bonds (distance) P-C4' energy: -22.534
flat angles C4'-P-C4' energy: -27.996
flat angles P-C4'-P energy: -25.442
tors. eta vs tors. theta energy: -45.810
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.851 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -471.370604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.370604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.055977 (E_RNA)
where:
Base-Base interactions energy: -337.941
where: short stacking energy: -128.615
Base-Backbone interact. energy: -0.056
local terms energy: -134.058886
where:
bonds (distance) C4'-P energy: -21.439
bonds (distance) P-C4' energy: -27.581
flat angles C4'-P-C4' energy: -26.371
flat angles P-C4'-P energy: -19.028
tors. eta vs tors. theta energy: -39.640
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: 9, replica: 3
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -475.631316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.631316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.316924 (E_RNA)
where:
Base-Base interactions energy: -352.262
where: short stacking energy: -136.062
Base-Backbone interact. energy: -0.020
local terms energy: -124.035246
where:
bonds (distance) C4'-P energy: -27.349
bonds (distance) P-C4' energy: -22.463
flat angles C4'-P-C4' energy: -20.545
flat angles P-C4'-P energy: -7.873
tors. eta vs tors. theta energy: -45.805
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: 10, replica: 7
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -451.661004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.661004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.251222 (E_RNA)
where:
Base-Base interactions energy: -329.541
where: short stacking energy: -123.515
Base-Backbone interact. energy: 0.598
local terms energy: -123.308182
where:
bonds (distance) C4'-P energy: -18.547
bonds (distance) P-C4' energy: -28.715
flat angles C4'-P-C4' energy: -25.895
flat angles P-C4'-P energy: -11.049
tors. eta vs tors. theta energy: -39.104
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: 1, replica: 2
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -551.855762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.855762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.005079 (E_RNA)
where:
Base-Base interactions energy: -390.864
where: short stacking energy: -148.777
Base-Backbone interact. energy: -0.009
local terms energy: -161.132231
where:
bonds (distance) C4'-P energy: -22.559
bonds (distance) P-C4' energy: -32.123
flat angles C4'-P-C4' energy: -33.778
flat angles P-C4'-P energy: -24.523
tors. eta vs tors. theta energy: -48.150
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -543.373159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.373159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.523203 (E_RNA)
where:
Base-Base interactions energy: -380.711
where: short stacking energy: -154.026
Base-Backbone interact. energy: -0.006
local terms energy: -162.806063
where:
bonds (distance) C4'-P energy: -30.491
bonds (distance) P-C4' energy: -29.293
flat angles C4'-P-C4' energy: -30.363
flat angles P-C4'-P energy: -20.873
tors. eta vs tors. theta energy: -51.786
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -521.275557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.275557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.371458 (E_RNA)
where:
Base-Base interactions energy: -374.690
where: short stacking energy: -149.484
Base-Backbone interact. energy: 1.618
local terms energy: -148.299176
where:
bonds (distance) C4'-P energy: -19.070
bonds (distance) P-C4' energy: -26.749
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -23.489
tors. eta vs tors. theta energy: -45.854
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -523.632488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.632488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.840580 (E_RNA)
where:
Base-Base interactions energy: -376.426
where: short stacking energy: -148.336
Base-Backbone interact. energy: -0.125
local terms energy: -147.289045
where:
bonds (distance) C4'-P energy: -24.585
bonds (distance) P-C4' energy: -27.799
flat angles C4'-P-C4' energy: -25.408
flat angles P-C4'-P energy: -21.773
tors. eta vs tors. theta energy: -47.722
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: 10
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -493.757941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.757941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.020115 (E_RNA)
where:
Base-Base interactions energy: -359.149
where: short stacking energy: -137.821
Base-Backbone interact. energy: -0.002
local terms energy: -135.869071
where:
bonds (distance) C4'-P energy: -18.042
bonds (distance) P-C4' energy: -15.655
flat angles C4'-P-C4' energy: -31.969
flat angles P-C4'-P energy: -22.556
tors. eta vs tors. theta energy: -47.647
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -504.316614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.316614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.730403 (E_RNA)
where:
Base-Base interactions energy: -362.539
where: short stacking energy: -141.735
Base-Backbone interact. energy: 1.086
local terms energy: -143.277680
where:
bonds (distance) C4'-P energy: -19.289
bonds (distance) P-C4' energy: -29.830
flat angles C4'-P-C4' energy: -28.813
flat angles P-C4'-P energy: -16.007
tors. eta vs tors. theta energy: -49.339
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: 8
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -480.651673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.651673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.945333 (E_RNA)
where:
Base-Base interactions energy: -346.381
where: short stacking energy: -127.767
Base-Backbone interact. energy: -0.113
local terms energy: -135.137896
where:
bonds (distance) C4'-P energy: -26.250
bonds (distance) P-C4' energy: -23.675
flat angles C4'-P-C4' energy: -25.164
flat angles P-C4'-P energy: -15.128
tors. eta vs tors. theta energy: -44.921
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -462.795099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.795099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.646120 (E_RNA)
where:
Base-Base interactions energy: -323.454
where: short stacking energy: -122.986
Base-Backbone interact. energy: -0.060
local terms energy: -140.240199
where:
bonds (distance) C4'-P energy: -19.085
bonds (distance) P-C4' energy: -29.961
flat angles C4'-P-C4' energy: -30.138
flat angles P-C4'-P energy: -20.679
tors. eta vs tors. theta energy: -40.379
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -480.389365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.389365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.617829 (E_RNA)
where:
Base-Base interactions energy: -347.264
where: short stacking energy: -126.209
Base-Backbone interact. energy: -0.009
local terms energy: -133.344825
where:
bonds (distance) C4'-P energy: -19.363
bonds (distance) P-C4' energy: -23.724
flat angles C4'-P-C4' energy: -29.320
flat angles P-C4'-P energy: -17.999
tors. eta vs tors. theta energy: -42.940
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: 7
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -467.640904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.640904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.186137 (E_RNA)
where:
Base-Base interactions energy: -338.740
where: short stacking energy: -123.456
Base-Backbone interact. energy: -0.143
local terms energy: -129.303340
where:
bonds (distance) C4'-P energy: -26.043
bonds (distance) P-C4' energy: -21.359
flat angles C4'-P-C4' energy: -25.714
flat angles P-C4'-P energy: -15.654
tors. eta vs tors. theta energy: -40.533
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: 1, replica: 2
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -547.544840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.544840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.249991 (E_RNA)
where:
Base-Base interactions energy: -377.370
where: short stacking energy: -154.138
Base-Backbone interact. energy: -0.018
local terms energy: -170.861842
where:
bonds (distance) C4'-P energy: -27.412
bonds (distance) P-C4' energy: -30.362
flat angles C4'-P-C4' energy: -34.774
flat angles P-C4'-P energy: -26.440
tors. eta vs tors. theta energy: -51.874
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -544.487015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.487015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.147258 (E_RNA)
where:
Base-Base interactions energy: -387.700
where: short stacking energy: -147.186
Base-Backbone interact. energy: -0.031
local terms energy: -157.415615
where:
bonds (distance) C4'-P energy: -27.349
bonds (distance) P-C4' energy: -31.153
flat angles C4'-P-C4' energy: -30.625
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -47.640
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: 3, replica: 4
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -537.526274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.526274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.842273 (E_RNA)
where:
Base-Base interactions energy: -376.640
where: short stacking energy: -150.851
Base-Backbone interact. energy: 1.478
local terms energy: -162.785450
where:
bonds (distance) C4'-P energy: -31.980
bonds (distance) P-C4' energy: -27.057
flat angles C4'-P-C4' energy: -30.635
flat angles P-C4'-P energy: -25.905
tors. eta vs tors. theta energy: -47.208
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -536.191433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.191433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.502702 (E_RNA)
where:
Base-Base interactions energy: -381.538
where: short stacking energy: -151.350
Base-Backbone interact. energy: -0.001
local terms energy: -154.963747
where:
bonds (distance) C4'-P energy: -28.313
bonds (distance) P-C4' energy: -24.306
flat angles C4'-P-C4' energy: -30.515
flat angles P-C4'-P energy: -24.166
tors. eta vs tors. theta energy: -47.663
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -490.908511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.908511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.389222 (E_RNA)
where:
Base-Base interactions energy: -354.849
where: short stacking energy: -143.630
Base-Backbone interact. energy: -0.001
local terms energy: -136.538744
where:
bonds (distance) C4'-P energy: -28.949
bonds (distance) P-C4' energy: -20.209
flat angles C4'-P-C4' energy: -27.471
flat angles P-C4'-P energy: -13.723
tors. eta vs tors. theta energy: -46.187
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -500.114388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.114388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.497169 (E_RNA)
where:
Base-Base interactions energy: -353.687
where: short stacking energy: -136.367
Base-Backbone interact. energy: -0.004
local terms energy: -146.805898
where:
bonds (distance) C4'-P energy: -33.110
bonds (distance) P-C4' energy: -22.908
flat angles C4'-P-C4' energy: -30.216
flat angles P-C4'-P energy: -17.283
tors. eta vs tors. theta energy: -43.288
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -464.763235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.763235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.362566 (E_RNA)
where:
Base-Base interactions energy: -329.376
where: short stacking energy: -121.276
Base-Backbone interact. energy: -0.241
local terms energy: -136.087599
where:
bonds (distance) C4'-P energy: -18.809
bonds (distance) P-C4' energy: -29.214
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -22.568
tors. eta vs tors. theta energy: -36.697
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -482.415439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.415439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.869237 (E_RNA)
where:
Base-Base interactions energy: -344.610
where: short stacking energy: -128.523
Base-Backbone interact. energy: -0.001
local terms energy: -138.258301
where:
bonds (distance) C4'-P energy: -24.980
bonds (distance) P-C4' energy: -20.928
flat angles C4'-P-C4' energy: -29.593
flat angles P-C4'-P energy: -19.225
tors. eta vs tors. theta energy: -43.532
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -461.689790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.689790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.580154 (E_RNA)
where:
Base-Base interactions energy: -338.157
where: short stacking energy: -119.995
Base-Backbone interact. energy: -0.029
local terms energy: -124.393373
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -20.159
flat angles C4'-P-C4' energy: -21.659
flat angles P-C4'-P energy: -19.518
tors. eta vs tors. theta energy: -39.737
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: 10, replica: 7
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -454.736162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.736162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.594834 (E_RNA)
where:
Base-Base interactions energy: -321.392
where: short stacking energy: -119.732
Base-Backbone interact. energy: -0.176
local terms energy: -134.342514
where:
bonds (distance) C4'-P energy: -18.799
bonds (distance) P-C4' energy: -25.013
flat angles C4'-P-C4' energy: -29.893
flat angles P-C4'-P energy: -19.243
tors. eta vs tors. theta energy: -41.394
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -540.181427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.181427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.405101 (E_RNA)
where:
Base-Base interactions energy: -380.434
where: short stacking energy: -145.243
Base-Backbone interact. energy: -0.031
local terms energy: -159.941023
where:
bonds (distance) C4'-P energy: -24.982
bonds (distance) P-C4' energy: -31.468
flat angles C4'-P-C4' energy: -31.634
flat angles P-C4'-P energy: -27.313
tors. eta vs tors. theta energy: -44.544
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -539.294492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.294492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.631958 (E_RNA)
where:
Base-Base interactions energy: -382.777
where: short stacking energy: -152.569
Base-Backbone interact. energy: -0.003
local terms energy: -156.851504
where:
bonds (distance) C4'-P energy: -23.655
bonds (distance) P-C4' energy: -26.269
flat angles C4'-P-C4' energy: -34.357
flat angles P-C4'-P energy: -23.971
tors. eta vs tors. theta energy: -48.600
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: 6
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -541.874849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.874849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.025069 (E_RNA)
where:
Base-Base interactions energy: -382.516
where: short stacking energy: -154.532
Base-Backbone interact. energy: -0.008
local terms energy: -159.501292
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -20.842
flat angles C4'-P-C4' energy: -32.625
flat angles P-C4'-P energy: -26.566
tors. eta vs tors. theta energy: -51.150
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -515.455014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.455014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.740080 (E_RNA)
where:
Base-Base interactions energy: -362.738
where: short stacking energy: -139.396
Base-Backbone interact. energy: -0.002
local terms energy: -153.193759
where:
bonds (distance) C4'-P energy: -24.402
bonds (distance) P-C4' energy: -30.446
flat angles C4'-P-C4' energy: -30.322
flat angles P-C4'-P energy: -22.066
tors. eta vs tors. theta energy: -45.958
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -512.133914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.133914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.349719 (E_RNA)
where:
Base-Base interactions energy: -375.290
where: short stacking energy: -145.459
Base-Backbone interact. energy: -0.018
local terms energy: -137.041470
where:
bonds (distance) C4'-P energy: -24.803
bonds (distance) P-C4' energy: -23.616
flat angles C4'-P-C4' energy: -26.304
flat angles P-C4'-P energy: -16.219
tors. eta vs tors. theta energy: -46.100
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: 10
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -489.849495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.849495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.754485 (E_RNA)
where:
Base-Base interactions energy: -354.396
where: short stacking energy: -134.275
Base-Backbone interact. energy: -0.728
local terms energy: -135.629784
where:
bonds (distance) C4'-P energy: -15.037
bonds (distance) P-C4' energy: -28.406
flat angles C4'-P-C4' energy: -30.221
flat angles P-C4'-P energy: -18.684
tors. eta vs tors. theta energy: -43.282
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -494.601096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.601096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.944050 (E_RNA)
where:
Base-Base interactions energy: -353.235
where: short stacking energy: -136.045
Base-Backbone interact. energy: -0.631
local terms energy: -141.077448
where:
bonds (distance) C4'-P energy: -23.498
bonds (distance) P-C4' energy: -27.363
flat angles C4'-P-C4' energy: -26.765
flat angles P-C4'-P energy: -18.156
tors. eta vs tors. theta energy: -45.296
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: 8
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -480.935674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.935674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.551172 (E_RNA)
where:
Base-Base interactions energy: -340.807
where: short stacking energy: -129.084
Base-Backbone interact. energy: -0.234
local terms energy: -140.509474
where:
bonds (distance) C4'-P energy: -24.823
bonds (distance) P-C4' energy: -27.659
flat angles C4'-P-C4' energy: -23.626
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -43.937
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -462.969644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.969644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.434386 (E_RNA)
where:
Base-Base interactions energy: -335.678
where: short stacking energy: -119.926
Base-Backbone interact. energy: -0.096
local terms energy: -128.451032
where:
bonds (distance) C4'-P energy: -17.510
bonds (distance) P-C4' energy: -21.696
flat angles C4'-P-C4' energy: -30.617
flat angles P-C4'-P energy: -19.478
tors. eta vs tors. theta energy: -39.151
Dist. restrs. and SS energy: 0.465 (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: 7
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -451.526208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.526208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.125531 (E_RNA)
where:
Base-Base interactions energy: -335.735
where: short stacking energy: -123.945
Base-Backbone interact. energy: -0.061
local terms energy: -116.329337
where:
bonds (distance) C4'-P energy: -15.006
bonds (distance) P-C4' energy: -16.310
flat angles C4'-P-C4' energy: -31.042
flat angles P-C4'-P energy: -13.832
tors. eta vs tors. theta energy: -40.138
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: 1, replica: 5
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -542.556413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.556413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.831461 (E_RNA)
where:
Base-Base interactions energy: -379.540
where: short stacking energy: -147.316
Base-Backbone interact. energy: -0.006
local terms energy: -163.284962
where:
bonds (distance) C4'-P energy: -23.739
bonds (distance) P-C4' energy: -33.948
flat angles C4'-P-C4' energy: -32.301
flat angles P-C4'-P energy: -27.165
tors. eta vs tors. theta energy: -46.132
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: 2
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -542.763612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.763612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.096988 (E_RNA)
where:
Base-Base interactions energy: -386.845
where: short stacking energy: -157.225
Base-Backbone interact. energy: -0.157
local terms energy: -156.095844
where:
bonds (distance) C4'-P energy: -24.488
bonds (distance) P-C4' energy: -22.419
flat angles C4'-P-C4' energy: -32.198
flat angles P-C4'-P energy: -26.988
tors. eta vs tors. theta energy: -50.004
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: 6
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -534.557040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.557040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.654040 (E_RNA)
where:
Base-Base interactions energy: -377.703
where: short stacking energy: -152.745
Base-Backbone interact. energy: -0.127
local terms energy: -156.823802
where:
bonds (distance) C4'-P energy: -28.797
bonds (distance) P-C4' energy: -25.137
flat angles C4'-P-C4' energy: -33.612
flat angles P-C4'-P energy: -23.129
tors. eta vs tors. theta energy: -46.148
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: 1
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -517.805530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.805530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.000022 (E_RNA)
where:
Base-Base interactions energy: -368.783
where: short stacking energy: -138.734
Base-Backbone interact. energy: -0.002
local terms energy: -149.214868
where:
bonds (distance) C4'-P energy: -26.851
bonds (distance) P-C4' energy: -23.377
flat angles C4'-P-C4' energy: -34.630
flat angles P-C4'-P energy: -21.867
tors. eta vs tors. theta energy: -42.491
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -515.249516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.249516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.487293 (E_RNA)
where:
Base-Base interactions energy: -357.312
where: short stacking energy: -139.391
Base-Backbone interact. energy: -0.004
local terms energy: -158.171333
where:
bonds (distance) C4'-P energy: -28.704
bonds (distance) P-C4' energy: -28.682
flat angles C4'-P-C4' energy: -31.804
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -46.398
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -501.289660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.289660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.624142 (E_RNA)
where:
Base-Base interactions energy: -352.890
where: short stacking energy: -139.349
Base-Backbone interact. energy: -0.135
local terms energy: -148.599158
where:
bonds (distance) C4'-P energy: -25.150
bonds (distance) P-C4' energy: -31.132
flat angles C4'-P-C4' energy: -26.318
flat angles P-C4'-P energy: -19.568
tors. eta vs tors. theta energy: -46.432
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -500.750072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.750072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.212766 (E_RNA)
where:
Base-Base interactions energy: -347.198
where: short stacking energy: -132.732
Base-Backbone interact. energy: -0.005
local terms energy: -154.009537
where:
bonds (distance) C4'-P energy: -29.116
bonds (distance) P-C4' energy: -27.109
flat angles C4'-P-C4' energy: -27.803
flat angles P-C4'-P energy: -23.817
tors. eta vs tors. theta energy: -46.165
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -478.998921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.998921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.439143 (E_RNA)
where:
Base-Base interactions energy: -352.233
where: short stacking energy: -132.987
Base-Backbone interact. energy: -0.012
local terms energy: -128.411083
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -18.946
flat angles C4'-P-C4' energy: -21.415
flat angles P-C4'-P energy: -20.372
tors. eta vs tors. theta energy: -40.704
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -468.991450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.991450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.399943 (E_RNA)
where:
Base-Base interactions energy: -341.316
where: short stacking energy: -125.462
Base-Backbone interact. energy: -0.144
local terms energy: -127.939511
where:
bonds (distance) C4'-P energy: -18.140
bonds (distance) P-C4' energy: -22.167
flat angles C4'-P-C4' energy: -24.618
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -42.342
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -468.091073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.091073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.639023 (E_RNA)
where:
Base-Base interactions energy: -341.377
where: short stacking energy: -126.973
Base-Backbone interact. energy: -0.005
local terms energy: -128.256931
where:
bonds (distance) C4'-P energy: -19.890
bonds (distance) P-C4' energy: -18.433
flat angles C4'-P-C4' energy: -28.479
flat angles P-C4'-P energy: -17.992
tors. eta vs tors. theta energy: -43.463
Dist. restrs. and SS energy: 1.548 (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: 2
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -552.116993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.116993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.634560 (E_RNA)
where:
Base-Base interactions energy: -392.124
where: short stacking energy: -160.207
Base-Backbone interact. energy: -0.290
local terms energy: -160.868016
where:
bonds (distance) C4'-P energy: -29.278
bonds (distance) P-C4' energy: -27.349
flat angles C4'-P-C4' energy: -32.504
flat angles P-C4'-P energy: -21.310
tors. eta vs tors. theta energy: -50.426
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -535.325653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.325653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.691876 (E_RNA)
where:
Base-Base interactions energy: -379.189
where: short stacking energy: -149.396
Base-Backbone interact. energy: -0.001
local terms energy: -156.501366
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -26.432
flat angles C4'-P-C4' energy: -33.901
flat angles P-C4'-P energy: -24.843
tors. eta vs tors. theta energy: -46.459
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -534.324021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.324021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.444262 (E_RNA)
where:
Base-Base interactions energy: -380.718
where: short stacking energy: -144.867
Base-Backbone interact. energy: -0.345
local terms energy: -153.381136
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -28.829
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -22.935
tors. eta vs tors. theta energy: -45.722
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: 346
Temperature: 1.050000
Total energy: -529.285567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.285567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.484826 (E_RNA)
where:
Base-Base interactions energy: -373.048
where: short stacking energy: -138.561
Base-Backbone interact. energy: -0.056
local terms energy: -156.380647
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -32.054
flat angles C4'-P-C4' energy: -29.352
flat angles P-C4'-P energy: -24.422
tors. eta vs tors. theta energy: -43.568
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -519.760387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.760387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.740645 (E_RNA)
where:
Base-Base interactions energy: -369.477
where: short stacking energy: -143.337
Base-Backbone interact. energy: -0.001
local terms energy: -151.262779
where:
bonds (distance) C4'-P energy: -24.619
bonds (distance) P-C4' energy: -25.399
flat angles C4'-P-C4' energy: -33.140
flat angles P-C4'-P energy: -20.668
tors. eta vs tors. theta energy: -47.437
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -506.295441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.295441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.481301 (E_RNA)
where:
Base-Base interactions energy: -357.534
where: short stacking energy: -128.461
Base-Backbone interact. energy: -0.035
local terms energy: -148.912080
where:
bonds (distance) C4'-P energy: -24.248
bonds (distance) P-C4' energy: -30.147
flat angles C4'-P-C4' energy: -28.352
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -44.036
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -508.071702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.071702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.493639 (E_RNA)
where:
Base-Base interactions energy: -366.105
where: short stacking energy: -148.454
Base-Backbone interact. energy: 0.381
local terms energy: -142.769232
where:
bonds (distance) C4'-P energy: -22.054
bonds (distance) P-C4' energy: -20.109
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -22.199
tors. eta vs tors. theta energy: -47.300
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: 8, replica: 9
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -470.813196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.813196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.178036 (E_RNA)
where:
Base-Base interactions energy: -332.537
where: short stacking energy: -120.112
Base-Backbone interact. energy: 0.582
local terms energy: -139.222771
where:
bonds (distance) C4'-P energy: -24.587
bonds (distance) P-C4' energy: -23.445
flat angles C4'-P-C4' energy: -30.935
flat angles P-C4'-P energy: -19.411
tors. eta vs tors. theta energy: -40.844
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: 346
Temperature: 1.300000
Total energy: -482.904185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.904185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.215916 (E_RNA)
where:
Base-Base interactions energy: -347.527
where: short stacking energy: -131.944
Base-Backbone interact. energy: -0.003
local terms energy: -135.871846
where:
bonds (distance) C4'-P energy: -18.716
bonds (distance) P-C4' energy: -26.812
flat angles C4'-P-C4' energy: -23.646
flat angles P-C4'-P energy: -20.420
tors. eta vs tors. theta energy: -46.279
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -465.299560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.299560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.012641 (E_RNA)
where:
Base-Base interactions energy: -334.770
where: short stacking energy: -125.051
Base-Backbone interact. energy: -0.303
local terms energy: -131.285080
where:
bonds (distance) C4'-P energy: -16.863
bonds (distance) P-C4' energy: -19.984
flat angles C4'-P-C4' energy: -28.296
flat angles P-C4'-P energy: -21.959
tors. eta vs tors. theta energy: -44.183
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -542.334018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.334018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.622331 (E_RNA)
where:
Base-Base interactions energy: -379.679
where: short stacking energy: -146.793
Base-Backbone interact. energy: -0.001
local terms energy: -162.942352
where:
bonds (distance) C4'-P energy: -27.816
bonds (distance) P-C4' energy: -28.259
flat angles C4'-P-C4' energy: -33.002
flat angles P-C4'-P energy: -25.247
tors. eta vs tors. theta energy: -48.617
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: 1
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -542.618832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.618832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.851690 (E_RNA)
where:
Base-Base interactions energy: -387.089
where: short stacking energy: -151.727
Base-Backbone interact. energy: -0.001
local terms energy: -156.466097
where:
bonds (distance) C4'-P energy: -27.034
bonds (distance) P-C4' energy: -27.909
flat angles C4'-P-C4' energy: -30.217
flat angles P-C4'-P energy: -23.501
tors. eta vs tors. theta energy: -47.806
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -529.333422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.333422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.516257 (E_RNA)
where:
Base-Base interactions energy: -375.151
where: short stacking energy: -142.793
Base-Backbone interact. energy: -0.002
local terms energy: -154.362701
where:
bonds (distance) C4'-P energy: -24.970
bonds (distance) P-C4' energy: -29.836
flat angles C4'-P-C4' energy: -29.311
flat angles P-C4'-P energy: -22.105
tors. eta vs tors. theta energy: -48.142
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -526.030218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.030218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.378121 (E_RNA)
where:
Base-Base interactions energy: -367.127
where: short stacking energy: -147.078
Base-Backbone interact. energy: -0.000
local terms energy: -159.250894
where:
bonds (distance) C4'-P energy: -26.060
bonds (distance) P-C4' energy: -26.758
flat angles C4'-P-C4' energy: -31.289
flat angles P-C4'-P energy: -24.764
tors. eta vs tors. theta energy: -50.380
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: 3
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -518.825876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.825876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.937618 (E_RNA)
where:
Base-Base interactions energy: -374.912
where: short stacking energy: -149.099
Base-Backbone interact. energy: -0.311
local terms energy: -143.714716
where:
bonds (distance) C4'-P energy: -25.370
bonds (distance) P-C4' energy: -23.707
flat angles C4'-P-C4' energy: -28.594
flat angles P-C4'-P energy: -20.859
tors. eta vs tors. theta energy: -45.185
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -521.956828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.956828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.414413 (E_RNA)
where:
Base-Base interactions energy: -378.710
where: short stacking energy: -144.939
Base-Backbone interact. energy: -0.000
local terms energy: -143.703871
where:
bonds (distance) C4'-P energy: -22.503
bonds (distance) P-C4' energy: -27.276
flat angles C4'-P-C4' energy: -30.732
flat angles P-C4'-P energy: -18.253
tors. eta vs tors. theta energy: -44.940
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: 7, replica: 4
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -495.834051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.834051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.264239 (E_RNA)
where:
Base-Base interactions energy: -348.730
where: short stacking energy: -135.702
Base-Backbone interact. energy: 0.073
local terms energy: -148.292946
where:
bonds (distance) C4'-P energy: -15.856
bonds (distance) P-C4' energy: -28.845
flat angles C4'-P-C4' energy: -33.318
flat angles P-C4'-P energy: -24.854
tors. eta vs tors. theta energy: -45.420
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -495.766705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.766705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.185518 (E_RNA)
where:
Base-Base interactions energy: -351.369
where: short stacking energy: -138.181
Base-Backbone interact. energy: -0.008
local terms energy: -145.808666
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -29.230
flat angles C4'-P-C4' energy: -26.965
flat angles P-C4'-P energy: -20.316
tors. eta vs tors. theta energy: -43.415
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -461.627292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.627292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.787368 (E_RNA)
where:
Base-Base interactions energy: -343.491
where: short stacking energy: -127.065
Base-Backbone interact. energy: 0.644
local terms energy: -119.579341
where:
bonds (distance) C4'-P energy: -19.547
bonds (distance) P-C4' energy: -25.206
flat angles C4'-P-C4' energy: -26.652
flat angles P-C4'-P energy: -9.817
tors. eta vs tors. theta energy: -38.357
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -470.201708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.201708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.190063 (E_RNA)
where:
Base-Base interactions energy: -346.258
where: short stacking energy: -121.923
Base-Backbone interact. energy: -0.254
local terms energy: -124.868517
where:
bonds (distance) C4'-P energy: -26.934
bonds (distance) P-C4' energy: -23.446
flat angles C4'-P-C4' energy: -20.052
flat angles P-C4'-P energy: -14.003
tors. eta vs tors. theta energy: -40.434
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -549.142863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.142863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.255556 (E_RNA)
where:
Base-Base interactions energy: -388.972
where: short stacking energy: -154.557
Base-Backbone interact. energy: -0.000
local terms energy: -160.282987
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -28.700
flat angles C4'-P-C4' energy: -28.773
flat angles P-C4'-P energy: -26.957
tors. eta vs tors. theta energy: -50.735
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: 2
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -540.628813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.628813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.836086 (E_RNA)
where:
Base-Base interactions energy: -375.234
where: short stacking energy: -149.205
Base-Backbone interact. energy: -0.122
local terms energy: -167.501296
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -31.706
flat angles C4'-P-C4' energy: -32.468
flat angles P-C4'-P energy: -25.371
tors. eta vs tors. theta energy: -50.199
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -536.911670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.911670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.094204 (E_RNA)
where:
Base-Base interactions energy: -375.217
where: short stacking energy: -147.593
Base-Backbone interact. energy: -0.002
local terms energy: -161.874979
where:
bonds (distance) C4'-P energy: -29.982
bonds (distance) P-C4' energy: -28.436
flat angles C4'-P-C4' energy: -32.862
flat angles P-C4'-P energy: -24.883
tors. eta vs tors. theta energy: -45.712
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: 5
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -516.967972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.967972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.450143 (E_RNA)
where:
Base-Base interactions energy: -366.269
where: short stacking energy: -141.528
Base-Backbone interact. energy: -0.004
local terms energy: -152.420237
where:
bonds (distance) C4'-P energy: -22.439
bonds (distance) P-C4' energy: -29.844
flat angles C4'-P-C4' energy: -28.974
flat angles P-C4'-P energy: -24.631
tors. eta vs tors. theta energy: -46.531
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -518.516339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.516339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.460738 (E_RNA)
where:
Base-Base interactions energy: -372.519
where: short stacking energy: -143.689
Base-Backbone interact. energy: -0.015
local terms energy: -146.927183
where:
bonds (distance) C4'-P energy: -27.934
bonds (distance) P-C4' energy: -18.738
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -22.312
tors. eta vs tors. theta energy: -45.852
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -508.629222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.629222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.763582 (E_RNA)
where:
Base-Base interactions energy: -369.635
where: short stacking energy: -145.952
Base-Backbone interact. energy: 1.337
local terms energy: -140.465433
where:
bonds (distance) C4'-P energy: -24.535
bonds (distance) P-C4' energy: -19.387
flat angles C4'-P-C4' energy: -25.389
flat angles P-C4'-P energy: -21.057
tors. eta vs tors. theta energy: -50.098
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: 8
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -502.183004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.183004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.594372 (E_RNA)
where:
Base-Base interactions energy: -355.120
where: short stacking energy: -137.640
Base-Backbone interact. energy: -0.009
local terms energy: -149.465051
where:
bonds (distance) C4'-P energy: -19.599
bonds (distance) P-C4' energy: -26.335
flat angles C4'-P-C4' energy: -33.963
flat angles P-C4'-P energy: -22.900
tors. eta vs tors. theta energy: -46.667
Dist. restrs. and SS energy: 2.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -485.085499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.085499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.898802 (E_RNA)
where:
Base-Base interactions energy: -349.017
where: short stacking energy: -133.053
Base-Backbone interact. energy: -0.005
local terms energy: -136.877372
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -21.291
flat angles C4'-P-C4' energy: -30.462
flat angles P-C4'-P energy: -17.794
tors. eta vs tors. theta energy: -41.957
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -467.796289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.796289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.332977 (E_RNA)
where:
Base-Base interactions energy: -350.614
where: short stacking energy: -130.407
Base-Backbone interact. energy: -0.388
local terms energy: -117.331671
where:
bonds (distance) C4'-P energy: -16.932
bonds (distance) P-C4' energy: -19.779
flat angles C4'-P-C4' energy: -25.763
flat angles P-C4'-P energy: -13.003
tors. eta vs tors. theta energy: -41.853
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -482.843976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.843976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.278871 (E_RNA)
where:
Base-Base interactions energy: -343.226
where: short stacking energy: -124.156
Base-Backbone interact. energy: -0.026
local terms energy: -140.026439
where:
bonds (distance) C4'-P energy: -21.711
bonds (distance) P-C4' energy: -20.885
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -20.513
tors. eta vs tors. theta energy: -47.684
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: 1
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -551.330104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.330104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.507750 (E_RNA)
where:
Base-Base interactions energy: -389.894
where: short stacking energy: -153.303
Base-Backbone interact. energy: -0.000
local terms energy: -162.549687
where:
bonds (distance) C4'-P energy: -30.615
bonds (distance) P-C4' energy: -23.931
flat angles C4'-P-C4' energy: -33.675
flat angles P-C4'-P energy: -25.155
tors. eta vs tors. theta energy: -49.173
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -542.328396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.328396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.376263 (E_RNA)
where:
Base-Base interactions energy: -383.911
where: short stacking energy: -149.244
Base-Backbone interact. energy: -0.000
local terms energy: -158.464837
where:
bonds (distance) C4'-P energy: -26.690
bonds (distance) P-C4' energy: -27.276
flat angles C4'-P-C4' energy: -32.024
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -48.664
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: 3, replica: 2
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -537.477474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.477474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.615326 (E_RNA)
where:
Base-Base interactions energy: -375.246
where: short stacking energy: -142.128
Base-Backbone interact. energy: 0.033
local terms energy: -162.402306
where:
bonds (distance) C4'-P energy: -29.233
bonds (distance) P-C4' energy: -27.434
flat angles C4'-P-C4' energy: -34.588
flat angles P-C4'-P energy: -23.283
tors. eta vs tors. theta energy: -47.865
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: 4, replica: 10
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -519.587355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.587355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.730088 (E_RNA)
where:
Base-Base interactions energy: -363.841
where: short stacking energy: -137.074
Base-Backbone interact. energy: -0.009
local terms energy: -155.879828
where:
bonds (distance) C4'-P energy: -25.466
bonds (distance) P-C4' energy: -25.582
flat angles C4'-P-C4' energy: -33.509
flat angles P-C4'-P energy: -24.784
tors. eta vs tors. theta energy: -46.539
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -510.202772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.202772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.487011 (E_RNA)
where:
Base-Base interactions energy: -351.390
where: short stacking energy: -141.682
Base-Backbone interact. energy: -1.250
local terms energy: -158.847161
where:
bonds (distance) C4'-P energy: -27.103
bonds (distance) P-C4' energy: -32.335
flat angles C4'-P-C4' energy: -28.452
flat angles P-C4'-P energy: -24.243
tors. eta vs tors. theta energy: -46.714
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -513.559981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.559981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.437310 (E_RNA)
where:
Base-Base interactions energy: -369.419
where: short stacking energy: -147.967
Base-Backbone interact. energy: -0.255
local terms energy: -144.825952
where:
bonds (distance) C4'-P energy: -19.705
bonds (distance) P-C4' energy: -24.903
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -19.924
tors. eta vs tors. theta energy: -49.526
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -505.397345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.397345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.527342 (E_RNA)
where:
Base-Base interactions energy: -367.422
where: short stacking energy: -146.784
Base-Backbone interact. energy: -0.264
local terms energy: -138.841300
where:
bonds (distance) C4'-P energy: -14.527
bonds (distance) P-C4' energy: -26.941
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -23.294
tors. eta vs tors. theta energy: -45.646
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -491.461409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.461409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.375834 (E_RNA)
where:
Base-Base interactions energy: -340.876
where: short stacking energy: -131.576
Base-Backbone interact. energy: -0.027
local terms energy: -152.849248
where:
bonds (distance) C4'-P energy: -24.844
bonds (distance) P-C4' energy: -31.579
flat angles C4'-P-C4' energy: -28.359
flat angles P-C4'-P energy: -21.364
tors. eta vs tors. theta energy: -46.703
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -482.505162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.505162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.990258 (E_RNA)
where:
Base-Base interactions energy: -360.329
where: short stacking energy: -144.067
Base-Backbone interact. energy: -0.003
local terms energy: -122.658239
where:
bonds (distance) C4'-P energy: -19.628
bonds (distance) P-C4' energy: -17.954
flat angles C4'-P-C4' energy: -22.972
flat angles P-C4'-P energy: -19.288
tors. eta vs tors. theta energy: -42.816
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: 7
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -491.233927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.233927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.741431 (E_RNA)
where:
Base-Base interactions energy: -349.057
where: short stacking energy: -132.516
Base-Backbone interact. energy: -0.007
local terms energy: -145.873652
where:
bonds (distance) C4'-P energy: -22.393
bonds (distance) P-C4' energy: -26.591
flat angles C4'-P-C4' energy: -26.652
flat angles P-C4'-P energy: -22.769
tors. eta vs tors. theta energy: -47.468
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.196 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -549.113353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.113353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.355140 (E_RNA)
where:
Base-Base interactions energy: -389.786
where: short stacking energy: -153.173
Base-Backbone interact. energy: -0.004
local terms energy: -159.565207
where:
bonds (distance) C4'-P energy: -27.148
bonds (distance) P-C4' energy: -29.085
flat angles C4'-P-C4' energy: -29.970
flat angles P-C4'-P energy: -25.123
tors. eta vs tors. theta energy: -48.239
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -538.838209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.838209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.962970 (E_RNA)
where:
Base-Base interactions energy: -380.361
where: short stacking energy: -148.183
Base-Backbone interact. energy: -0.001
local terms energy: -158.600931
where:
bonds (distance) C4'-P energy: -30.430
bonds (distance) P-C4' energy: -31.181
flat angles C4'-P-C4' energy: -28.704
flat angles P-C4'-P energy: -20.062
tors. eta vs tors. theta energy: -48.224
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -528.986152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.986152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.249983 (E_RNA)
where:
Base-Base interactions energy: -380.099
where: short stacking energy: -144.028
Base-Backbone interact. energy: -0.006
local terms energy: -149.144691
where:
bonds (distance) C4'-P energy: -22.013
bonds (distance) P-C4' energy: -27.157
flat angles C4'-P-C4' energy: -28.009
flat angles P-C4'-P energy: -25.260
tors. eta vs tors. theta energy: -46.706
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -528.387995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.387995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.247234 (E_RNA)
where:
Base-Base interactions energy: -373.496
where: short stacking energy: -145.857
Base-Backbone interact. energy: -0.196
local terms energy: -155.554934
where:
bonds (distance) C4'-P energy: -24.176
bonds (distance) P-C4' energy: -28.895
flat angles C4'-P-C4' energy: -28.491
flat angles P-C4'-P energy: -24.669
tors. eta vs tors. theta energy: -49.325
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -516.854972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.854972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.086452 (E_RNA)
where:
Base-Base interactions energy: -368.045
where: short stacking energy: -141.070
Base-Backbone interact. energy: -0.001
local terms energy: -149.040390
where:
bonds (distance) C4'-P energy: -21.990
bonds (distance) P-C4' energy: -26.513
flat angles C4'-P-C4' energy: -29.396
flat angles P-C4'-P energy: -24.871
tors. eta vs tors. theta energy: -46.270
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -504.945419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.945419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.344057 (E_RNA)
where:
Base-Base interactions energy: -364.779
where: short stacking energy: -146.252
Base-Backbone interact. energy: -0.000
local terms energy: -140.565067
where:
bonds (distance) C4'-P energy: -16.343
bonds (distance) P-C4' energy: -22.887
flat angles C4'-P-C4' energy: -32.271
flat angles P-C4'-P energy: -17.152
tors. eta vs tors. theta energy: -51.912
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: 9
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -488.138039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.138039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.605714 (E_RNA)
where:
Base-Base interactions energy: -354.273
where: short stacking energy: -133.281
Base-Backbone interact. energy: -0.156
local terms energy: -134.657679
where:
bonds (distance) C4'-P energy: -27.273
bonds (distance) P-C4' energy: -19.686
flat angles C4'-P-C4' energy: -29.737
flat angles P-C4'-P energy: -16.797
tors. eta vs tors. theta energy: -41.164
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -478.546949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.546949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.241788 (E_RNA)
where:
Base-Base interactions energy: -347.005
where: short stacking energy: -131.021
Base-Backbone interact. energy: -0.013
local terms energy: -132.223843
where:
bonds (distance) C4'-P energy: -20.540
bonds (distance) P-C4' energy: -25.404
flat angles C4'-P-C4' energy: -24.140
flat angles P-C4'-P energy: -18.532
tors. eta vs tors. theta energy: -43.607
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: 4
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -465.528537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.528537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.930876 (E_RNA)
where:
Base-Base interactions energy: -355.773
where: short stacking energy: -133.642
Base-Backbone interact. energy: 0.238
local terms energy: -111.912336
where:
bonds (distance) C4'-P energy: -21.321
bonds (distance) P-C4' energy: -10.413
flat angles C4'-P-C4' energy: -19.191
flat angles P-C4'-P energy: -19.319
tors. eta vs tors. theta energy: -41.668
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -476.013645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.013645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.526394 (E_RNA)
where:
Base-Base interactions energy: -334.028
where: short stacking energy: -116.620
Base-Backbone interact. energy: -0.241
local terms energy: -142.674563
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -26.755
flat angles C4'-P-C4' energy: -26.043
flat angles P-C4'-P energy: -23.987
tors. eta vs tors. theta energy: -40.892
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -543.320337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.320337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.886869 (E_RNA)
where:
Base-Base interactions energy: -379.713
where: short stacking energy: -153.372
Base-Backbone interact. energy: -0.002
local terms energy: -164.607379
where:
bonds (distance) C4'-P energy: -27.374
bonds (distance) P-C4' energy: -27.438
flat angles C4'-P-C4' energy: -35.718
flat angles P-C4'-P energy: -25.672
tors. eta vs tors. theta energy: -48.405
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -532.525167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.525167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.024344 (E_RNA)
where:
Base-Base interactions energy: -381.858
where: short stacking energy: -151.543
Base-Backbone interact. energy: 0.460
local terms energy: -151.625610
where:
bonds (distance) C4'-P energy: -28.168
bonds (distance) P-C4' energy: -24.817
flat angles C4'-P-C4' energy: -29.632
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -46.064
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: 1
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -528.891393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.891393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.224977 (E_RNA)
where:
Base-Base interactions energy: -363.997
where: short stacking energy: -132.046
Base-Backbone interact. energy: -0.002
local terms energy: -165.225952
where:
bonds (distance) C4'-P energy: -31.267
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -30.384
flat angles P-C4'-P energy: -25.930
tors. eta vs tors. theta energy: -49.419
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: 8
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -534.180938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.180938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.975757 (E_RNA)
where:
Base-Base interactions energy: -380.034
where: short stacking energy: -152.539
Base-Backbone interact. energy: -0.043
local terms energy: -155.951074
where:
bonds (distance) C4'-P energy: -26.618
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -28.949
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -50.424
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -518.116916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.116916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.359100 (E_RNA)
where:
Base-Base interactions energy: -361.303
where: short stacking energy: -148.627
Base-Backbone interact. energy: -0.215
local terms energy: -156.841180
where:
bonds (distance) C4'-P energy: -30.163
bonds (distance) P-C4' energy: -23.917
flat angles C4'-P-C4' energy: -33.310
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -46.843
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: 6, replica: 9
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -500.546233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.546233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.747308 (E_RNA)
where:
Base-Base interactions energy: -367.957
where: short stacking energy: -129.392
Base-Backbone interact. energy: -0.023
local terms energy: -132.767043
where:
bonds (distance) C4'-P energy: -21.358
bonds (distance) P-C4' energy: -20.373
flat angles C4'-P-C4' energy: -29.467
flat angles P-C4'-P energy: -17.870
tors. eta vs tors. theta energy: -43.699
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: 5
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -506.041946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.041946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.368283 (E_RNA)
where:
Base-Base interactions energy: -366.026
where: short stacking energy: -141.014
Base-Backbone interact. energy: -0.004
local terms energy: -140.337422
where:
bonds (distance) C4'-P energy: -22.915
bonds (distance) P-C4' energy: -25.579
flat angles C4'-P-C4' energy: -29.231
flat angles P-C4'-P energy: -13.257
tors. eta vs tors. theta energy: -49.357
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: 3
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -472.780526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.780526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.071532 (E_RNA)
where:
Base-Base interactions energy: -343.871
where: short stacking energy: -126.947
Base-Backbone interact. energy: -0.139
local terms energy: -129.060835
where:
bonds (distance) C4'-P energy: -27.087
bonds (distance) P-C4' energy: -20.423
flat angles C4'-P-C4' energy: -21.407
flat angles P-C4'-P energy: -18.500
tors. eta vs tors. theta energy: -41.643
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -465.743504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.743504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.218664 (E_RNA)
where:
Base-Base interactions energy: -343.367
where: short stacking energy: -132.338
Base-Backbone interact. energy: -0.047
local terms energy: -123.835523
where:
bonds (distance) C4'-P energy: -28.976
bonds (distance) P-C4' energy: -12.066
flat angles C4'-P-C4' energy: -27.392
flat angles P-C4'-P energy: -14.112
tors. eta vs tors. theta energy: -41.290
Dist. restrs. and SS energy: 0.475 (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: 7
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -466.009661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.009661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.373315 (E_RNA)
where:
Base-Base interactions energy: -336.759
where: short stacking energy: -123.296
Base-Backbone interact. energy: -0.165
local terms energy: -129.449337
where:
bonds (distance) C4'-P energy: -25.669
bonds (distance) P-C4' energy: -20.475
flat angles C4'-P-C4' energy: -22.390
flat angles P-C4'-P energy: -19.572
tors. eta vs tors. theta energy: -41.344
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: 10
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -539.837727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.837727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.703756 (E_RNA)
where:
Base-Base interactions energy: -383.363
where: short stacking energy: -149.721
Base-Backbone interact. energy: -0.001
local terms energy: -157.340423
where:
bonds (distance) C4'-P energy: -26.047
bonds (distance) P-C4' energy: -30.779
flat angles C4'-P-C4' energy: -29.707
flat angles P-C4'-P energy: -22.245
tors. eta vs tors. theta energy: -48.563
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: 2, replica: 6
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -538.567559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.567559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.955011 (E_RNA)
where:
Base-Base interactions energy: -379.304
where: short stacking energy: -151.965
Base-Backbone interact. energy: -0.491
local terms energy: -159.160366
where:
bonds (distance) C4'-P energy: -27.501
bonds (distance) P-C4' energy: -27.024
flat angles C4'-P-C4' energy: -33.407
flat angles P-C4'-P energy: -25.345
tors. eta vs tors. theta energy: -45.884
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: 8
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -530.291702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.291702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.197326 (E_RNA)
where:
Base-Base interactions energy: -381.998
where: short stacking energy: -146.514
Base-Backbone interact. energy: -0.246
local terms energy: -148.952562
where:
bonds (distance) C4'-P energy: -25.109
bonds (distance) P-C4' energy: -21.359
flat angles C4'-P-C4' energy: -30.693
flat angles P-C4'-P energy: -20.529
tors. eta vs tors. theta energy: -51.262
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -530.927557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.927557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.244803 (E_RNA)
where:
Base-Base interactions energy: -374.246
where: short stacking energy: -153.302
Base-Backbone interact. energy: -0.018
local terms energy: -156.981394
where:
bonds (distance) C4'-P energy: -25.345
bonds (distance) P-C4' energy: -31.614
flat angles C4'-P-C4' energy: -27.590
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -48.807
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: 2
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -516.529573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.529573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.273876 (E_RNA)
where:
Base-Base interactions energy: -366.125
where: short stacking energy: -139.634
Base-Backbone interact. energy: -0.001
local terms energy: -151.147634
where:
bonds (distance) C4'-P energy: -20.967
bonds (distance) P-C4' energy: -31.402
flat angles C4'-P-C4' energy: -30.109
flat angles P-C4'-P energy: -23.074
tors. eta vs tors. theta energy: -45.595
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -508.239063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.239063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.422736 (E_RNA)
where:
Base-Base interactions energy: -355.250
where: short stacking energy: -135.511
Base-Backbone interact. energy: -0.133
local terms energy: -153.597664
where:
bonds (distance) C4'-P energy: -29.484
bonds (distance) P-C4' energy: -30.203
flat angles C4'-P-C4' energy: -29.175
flat angles P-C4'-P energy: -19.424
tors. eta vs tors. theta energy: -45.311
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -494.598074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.598074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.979548 (E_RNA)
where:
Base-Base interactions energy: -348.718
where: short stacking energy: -132.115
Base-Backbone interact. energy: -0.003
local terms energy: -146.258442
where:
bonds (distance) C4'-P energy: -25.006
bonds (distance) P-C4' energy: -28.254
flat angles C4'-P-C4' energy: -24.794
flat angles P-C4'-P energy: -22.708
tors. eta vs tors. theta energy: -45.497
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -488.084404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.084404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.316243 (E_RNA)
where:
Base-Base interactions energy: -342.161
where: short stacking energy: -127.113
Base-Backbone interact. energy: -0.327
local terms energy: -145.829081
where:
bonds (distance) C4'-P energy: -21.275
bonds (distance) P-C4' energy: -29.456
flat angles C4'-P-C4' energy: -29.477
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -43.091
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -460.835450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.835450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.163556 (E_RNA)
where:
Base-Base interactions energy: -329.334
where: short stacking energy: -128.701
Base-Backbone interact. energy: -0.312
local terms energy: -136.686794
where:
bonds (distance) C4'-P energy: -22.583
bonds (distance) P-C4' energy: -25.780
flat angles C4'-P-C4' energy: -28.700
flat angles P-C4'-P energy: -18.102
tors. eta vs tors. theta energy: -41.522
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.169 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -472.607547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.607547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.883292 (E_RNA)
where:
Base-Base interactions energy: -340.036
where: short stacking energy: -130.421
Base-Backbone interact. energy: -0.107
local terms energy: -132.739391
where:
bonds (distance) C4'-P energy: -18.342
bonds (distance) P-C4' energy: -20.933
flat angles C4'-P-C4' energy: -31.842
flat angles P-C4'-P energy: -20.918
tors. eta vs tors. theta energy: -40.704
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -544.944315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.944315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.894612 (E_RNA)
where:
Base-Base interactions energy: -382.971
where: short stacking energy: -150.289
Base-Backbone interact. energy: -0.003
local terms energy: -162.920753
where:
bonds (distance) C4'-P energy: -32.361
bonds (distance) P-C4' energy: -26.993
flat angles C4'-P-C4' energy: -29.159
flat angles P-C4'-P energy: -28.097
tors. eta vs tors. theta energy: -46.311
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: 2, replica: 8
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -551.122848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.122848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.185083 (E_RNA)
where:
Base-Base interactions energy: -381.912
where: short stacking energy: -150.939
Base-Backbone interact. energy: -0.000
local terms energy: -169.272918
where:
bonds (distance) C4'-P energy: -32.817
bonds (distance) P-C4' energy: -27.158
flat angles C4'-P-C4' energy: -34.687
flat angles P-C4'-P energy: -25.098
tors. eta vs tors. theta energy: -49.513
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: 6
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -531.710031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.710031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.212159 (E_RNA)
where:
Base-Base interactions energy: -377.245
where: short stacking energy: -147.579
Base-Backbone interact. energy: -0.013
local terms energy: -154.953521
where:
bonds (distance) C4'-P energy: -30.259
bonds (distance) P-C4' energy: -25.619
flat angles C4'-P-C4' energy: -28.912
flat angles P-C4'-P energy: -23.401
tors. eta vs tors. theta energy: -46.763
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: 4, replica: 1
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -525.840128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.840128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.780809 (E_RNA)
where:
Base-Base interactions energy: -363.550
where: short stacking energy: -137.870
Base-Backbone interact. energy: -0.004
local terms energy: -163.226529
where:
bonds (distance) C4'-P energy: -29.339
bonds (distance) P-C4' energy: -26.482
flat angles C4'-P-C4' energy: -35.093
flat angles P-C4'-P energy: -22.698
tors. eta vs tors. theta energy: -49.615
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -515.071660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.071660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.584730 (E_RNA)
where:
Base-Base interactions energy: -367.337
where: short stacking energy: -140.213
Base-Backbone interact. energy: -0.041
local terms energy: -148.205993
where:
bonds (distance) C4'-P energy: -21.603
bonds (distance) P-C4' energy: -29.563
flat angles C4'-P-C4' energy: -30.125
flat angles P-C4'-P energy: -21.280
tors. eta vs tors. theta energy: -45.635
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: 6, replica: 3
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -491.982495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.982495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.898731 (E_RNA)
where:
Base-Base interactions energy: -354.211
where: short stacking energy: -131.738
Base-Backbone interact. energy: -0.142
local terms energy: -138.545754
where:
bonds (distance) C4'-P energy: -28.962
bonds (distance) P-C4' energy: -29.338
flat angles C4'-P-C4' energy: -24.831
flat angles P-C4'-P energy: -16.701
tors. eta vs tors. theta energy: -38.713
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: 7, replica: 9
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -505.044345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.044345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.378553 (E_RNA)
where:
Base-Base interactions energy: -364.619
where: short stacking energy: -142.378
Base-Backbone interact. energy: -0.007
local terms energy: -141.066342
where:
bonds (distance) C4'-P energy: -20.307
bonds (distance) P-C4' energy: -27.982
flat angles C4'-P-C4' energy: -28.083
flat angles P-C4'-P energy: -17.428
tors. eta vs tors. theta energy: -47.267
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -494.699965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.699965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.980396 (E_RNA)
where:
Base-Base interactions energy: -353.244
where: short stacking energy: -136.235
Base-Backbone interact. energy: -0.769
local terms energy: -140.967976
where:
bonds (distance) C4'-P energy: -20.692
bonds (distance) P-C4' energy: -21.903
flat angles C4'-P-C4' energy: -31.027
flat angles P-C4'-P energy: -22.806
tors. eta vs tors. theta energy: -44.540
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: 9, replica: 4
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -479.047485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.047485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.436338 (E_RNA)
where:
Base-Base interactions energy: -340.989
where: short stacking energy: -132.570
Base-Backbone interact. energy: -0.059
local terms energy: -138.769464
where:
bonds (distance) C4'-P energy: -26.066
bonds (distance) P-C4' energy: -26.731
flat angles C4'-P-C4' energy: -27.765
flat angles P-C4'-P energy: -18.549
tors. eta vs tors. theta energy: -39.659
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -457.595171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.595171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.701432 (E_RNA)
where:
Base-Base interactions energy: -345.022
where: short stacking energy: -122.385
Base-Backbone interact. energy: -0.612
local terms energy: -113.067298
where:
bonds (distance) C4'-P energy: -11.519
bonds (distance) P-C4' energy: -24.526
flat angles C4'-P-C4' energy: -20.423
flat angles P-C4'-P energy: -10.986
tors. eta vs tors. theta energy: -45.613
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -548.367428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.367428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.579260 (E_RNA)
where:
Base-Base interactions energy: -381.759
where: short stacking energy: -152.011
Base-Backbone interact. energy: -0.001
local terms energy: -166.819044
where:
bonds (distance) C4'-P energy: -27.027
bonds (distance) P-C4' energy: -32.531
flat angles C4'-P-C4' energy: -32.701
flat angles P-C4'-P energy: -25.854
tors. eta vs tors. theta energy: -48.706
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: 354
Temperature: 0.950000
Total energy: -537.271810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.271810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.275116 (E_RNA)
where:
Base-Base interactions energy: -386.381
where: short stacking energy: -146.687
Base-Backbone interact. energy: -0.002
local terms energy: -151.892112
where:
bonds (distance) C4'-P energy: -23.845
bonds (distance) P-C4' energy: -24.306
flat angles C4'-P-C4' energy: -31.162
flat angles P-C4'-P energy: -27.008
tors. eta vs tors. theta energy: -45.571
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -530.474831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.474831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.868985 (E_RNA)
where:
Base-Base interactions energy: -382.131
where: short stacking energy: -147.373
Base-Backbone interact. energy: -0.009
local terms energy: -148.728728
where:
bonds (distance) C4'-P energy: -21.693
bonds (distance) P-C4' energy: -25.105
flat angles C4'-P-C4' energy: -36.452
flat angles P-C4'-P energy: -16.996
tors. eta vs tors. theta energy: -48.483
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: 6
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -533.158586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.158586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.532921 (E_RNA)
where:
Base-Base interactions energy: -373.304
where: short stacking energy: -147.697
Base-Backbone interact. energy: -0.002
local terms energy: -160.227040
where:
bonds (distance) C4'-P energy: -27.647
bonds (distance) P-C4' energy: -28.177
flat angles C4'-P-C4' energy: -34.274
flat angles P-C4'-P energy: -20.766
tors. eta vs tors. theta energy: -49.363
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -506.697869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.697869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.339011 (E_RNA)
where:
Base-Base interactions energy: -362.290
where: short stacking energy: -144.204
Base-Backbone interact. energy: -0.115
local terms energy: -144.933822
where:
bonds (distance) C4'-P energy: -26.528
bonds (distance) P-C4' energy: -23.287
flat angles C4'-P-C4' energy: -27.420
flat angles P-C4'-P energy: -20.658
tors. eta vs tors. theta energy: -47.041
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -490.159108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.159108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.787972 (E_RNA)
where:
Base-Base interactions energy: -356.661
where: short stacking energy: -131.715
Base-Backbone interact. energy: -0.005
local terms energy: -134.121959
where:
bonds (distance) C4'-P energy: -18.320
bonds (distance) P-C4' energy: -31.547
flat angles C4'-P-C4' energy: -24.935
flat angles P-C4'-P energy: -19.143
tors. eta vs tors. theta energy: -40.177
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: 7, replica: 5
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -505.501291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.501291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.748196 (E_RNA)
where:
Base-Base interactions energy: -351.939
where: short stacking energy: -127.806
Base-Backbone interact. energy: -0.018
local terms energy: -154.790831
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -28.257
flat angles C4'-P-C4' energy: -32.868
flat angles P-C4'-P energy: -24.339
tors. eta vs tors. theta energy: -44.235
Dist. restrs. and SS energy: 1.247 (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: 9
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -499.919098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.919098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.044624 (E_RNA)
where:
Base-Base interactions energy: -356.363
where: short stacking energy: -136.084
Base-Backbone interact. energy: -1.007
local terms energy: -142.674222
where:
bonds (distance) C4'-P energy: -24.728
bonds (distance) P-C4' energy: -29.535
flat angles C4'-P-C4' energy: -28.711
flat angles P-C4'-P energy: -15.591
tors. eta vs tors. theta energy: -44.110
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -479.308493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.308493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.641460 (E_RNA)
where:
Base-Base interactions energy: -349.460
where: short stacking energy: -134.758
Base-Backbone interact. energy: -0.002
local terms energy: -131.574894
where:
bonds (distance) C4'-P energy: -22.340
bonds (distance) P-C4' energy: -21.870
flat angles C4'-P-C4' energy: -27.336
flat angles P-C4'-P energy: -16.466
tors. eta vs tors. theta energy: -43.562
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -461.960142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.960142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.253458 (E_RNA)
where:
Base-Base interactions energy: -342.983
where: short stacking energy: -125.514
Base-Backbone interact. energy: -0.007
local terms energy: -119.456372
where:
bonds (distance) C4'-P energy: -20.082
bonds (distance) P-C4' energy: -24.296
flat angles C4'-P-C4' energy: -21.324
flat angles P-C4'-P energy: -17.629
tors. eta vs tors. theta energy: -36.124
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -552.118660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.118660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.377751 (E_RNA)
where:
Base-Base interactions energy: -396.495
where: short stacking energy: -156.300
Base-Backbone interact. energy: -0.611
local terms energy: -155.272017
where:
bonds (distance) C4'-P energy: -27.491
bonds (distance) P-C4' energy: -29.339
flat angles C4'-P-C4' energy: -27.325
flat angles P-C4'-P energy: -19.472
tors. eta vs tors. theta energy: -51.645
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: 1
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -540.672427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.672427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.950873 (E_RNA)
where:
Base-Base interactions energy: -378.504
where: short stacking energy: -146.352
Base-Backbone interact. energy: -0.005
local terms energy: -162.441831
where:
bonds (distance) C4'-P energy: -27.900
bonds (distance) P-C4' energy: -29.248
flat angles C4'-P-C4' energy: -30.627
flat angles P-C4'-P energy: -24.694
tors. eta vs tors. theta energy: -49.974
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: 10
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -531.073084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.073084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.897191 (E_RNA)
where:
Base-Base interactions energy: -376.062
where: short stacking energy: -144.029
Base-Backbone interact. energy: -0.045
local terms energy: -155.790921
where:
bonds (distance) C4'-P energy: -26.263
bonds (distance) P-C4' energy: -25.881
flat angles C4'-P-C4' energy: -31.554
flat angles P-C4'-P energy: -26.059
tors. eta vs tors. theta energy: -46.033
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: 4, replica: 6
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -527.837856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.837856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.465810 (E_RNA)
where:
Base-Base interactions energy: -372.931
where: short stacking energy: -143.123
Base-Backbone interact. energy: -0.001
local terms energy: -155.533816
where:
bonds (distance) C4'-P energy: -25.132
bonds (distance) P-C4' energy: -29.302
flat angles C4'-P-C4' energy: -32.317
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -48.277
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -513.200751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.200751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.542761 (E_RNA)
where:
Base-Base interactions energy: -362.782
where: short stacking energy: -138.822
Base-Backbone interact. energy: -0.009
local terms energy: -150.752171
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -25.603
flat angles C4'-P-C4' energy: -30.466
flat angles P-C4'-P energy: -20.523
tors. eta vs tors. theta energy: -47.637
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: 5
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -486.367410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.367410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.615407 (E_RNA)
where:
Base-Base interactions energy: -355.306
where: short stacking energy: -136.946
Base-Backbone interact. energy: -0.003
local terms energy: -132.306481
where:
bonds (distance) C4'-P energy: -16.006
bonds (distance) P-C4' energy: -25.785
flat angles C4'-P-C4' energy: -27.950
flat angles P-C4'-P energy: -20.419
tors. eta vs tors. theta energy: -42.146
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -493.985881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.985881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.422172 (E_RNA)
where:
Base-Base interactions energy: -358.314
where: short stacking energy: -140.755
Base-Backbone interact. energy: -0.025
local terms energy: -136.083354
where:
bonds (distance) C4'-P energy: -13.205
bonds (distance) P-C4' energy: -26.778
flat angles C4'-P-C4' energy: -30.911
flat angles P-C4'-P energy: -18.099
tors. eta vs tors. theta energy: -47.090
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -496.694337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.694337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.382072 (E_RNA)
where:
Base-Base interactions energy: -354.566
where: short stacking energy: -140.503
Base-Backbone interact. energy: -0.347
local terms energy: -142.469297
where:
bonds (distance) C4'-P energy: -22.776
bonds (distance) P-C4' energy: -27.944
flat angles C4'-P-C4' energy: -27.590
flat angles P-C4'-P energy: -20.823
tors. eta vs tors. theta energy: -43.336
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: 9, replica: 4
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -457.714749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.714749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.405098 (E_RNA)
where:
Base-Base interactions energy: -329.633
where: short stacking energy: -122.991
Base-Backbone interact. energy: -0.126
local terms energy: -129.244279
where:
bonds (distance) C4'-P energy: -17.029
bonds (distance) P-C4' energy: -26.227
flat angles C4'-P-C4' energy: -23.159
flat angles P-C4'-P energy: -21.019
tors. eta vs tors. theta energy: -41.810
Dist. restrs. and SS energy: 0.690 (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: 7
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -472.580749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.580749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.494959 (E_RNA)
where:
Base-Base interactions energy: -351.483
where: short stacking energy: -137.228
Base-Backbone interact. energy: -0.016
local terms energy: -121.995958
where:
bonds (distance) C4'-P energy: -11.163
bonds (distance) P-C4' energy: -24.499
flat angles C4'-P-C4' energy: -21.781
flat angles P-C4'-P energy: -22.328
tors. eta vs tors. theta energy: -42.225
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -547.440193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.440193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.983159 (E_RNA)
where:
Base-Base interactions energy: -370.260
where: short stacking energy: -145.529
Base-Backbone interact. energy: -0.002
local terms energy: -177.721169
where:
bonds (distance) C4'-P energy: -32.524
bonds (distance) P-C4' energy: -35.315
flat angles C4'-P-C4' energy: -35.288
flat angles P-C4'-P energy: -27.804
tors. eta vs tors. theta energy: -46.790
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: 2, replica: 8
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -542.566516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.566516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.872175 (E_RNA)
where:
Base-Base interactions energy: -377.480
where: short stacking energy: -151.538
Base-Backbone interact. energy: -0.000
local terms energy: -165.392089
where:
bonds (distance) C4'-P energy: -30.170
bonds (distance) P-C4' energy: -26.068
flat angles C4'-P-C4' energy: -31.545
flat angles P-C4'-P energy: -26.737
tors. eta vs tors. theta energy: -50.872
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -525.468386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.468386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.574546 (E_RNA)
where:
Base-Base interactions energy: -379.096
where: short stacking energy: -148.922
Base-Backbone interact. energy: -0.009
local terms energy: -148.966478
where:
bonds (distance) C4'-P energy: -26.864
bonds (distance) P-C4' energy: -29.220
flat angles C4'-P-C4' energy: -25.222
flat angles P-C4'-P energy: -23.027
tors. eta vs tors. theta energy: -44.634
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.497 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -533.876633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.876633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.150460 (E_RNA)
where:
Base-Base interactions energy: -369.246
where: short stacking energy: -154.510
Base-Backbone interact. energy: -0.030
local terms energy: -165.874291
where:
bonds (distance) C4'-P energy: -27.322
bonds (distance) P-C4' energy: -31.956
flat angles C4'-P-C4' energy: -32.773
flat angles P-C4'-P energy: -23.187
tors. eta vs tors. theta energy: -50.635
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -504.555903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.555903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.863087 (E_RNA)
where:
Base-Base interactions energy: -353.560
where: short stacking energy: -138.159
Base-Backbone interact. energy: -0.018
local terms energy: -151.285326
where:
bonds (distance) C4'-P energy: -26.179
bonds (distance) P-C4' energy: -29.572
flat angles C4'-P-C4' energy: -27.520
flat angles P-C4'-P energy: -25.478
tors. eta vs tors. theta energy: -42.536
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -502.469594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.469594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.734737 (E_RNA)
where:
Base-Base interactions energy: -365.109
where: short stacking energy: -139.889
Base-Backbone interact. energy: -0.163
local terms energy: -137.463187
where:
bonds (distance) C4'-P energy: -24.961
bonds (distance) P-C4' energy: -18.343
flat angles C4'-P-C4' energy: -29.376
flat angles P-C4'-P energy: -20.863
tors. eta vs tors. theta energy: -43.921
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: 9
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -500.162251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.162251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.367715 (E_RNA)
where:
Base-Base interactions energy: -358.777
where: short stacking energy: -140.107
Base-Backbone interact. energy: -0.046
local terms energy: -141.544546
where:
bonds (distance) C4'-P energy: -25.688
bonds (distance) P-C4' energy: -27.904
flat angles C4'-P-C4' energy: -26.407
flat angles P-C4'-P energy: -18.155
tors. eta vs tors. theta energy: -43.392
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: 3
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -509.939236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.939236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.223756 (E_RNA)
where:
Base-Base interactions energy: -365.600
where: short stacking energy: -144.577
Base-Backbone interact. energy: -0.001
local terms energy: -144.622630
where:
bonds (distance) C4'-P energy: -25.435
bonds (distance) P-C4' energy: -16.168
flat angles C4'-P-C4' energy: -30.847
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -49.002
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -476.699662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.699662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.976802 (E_RNA)
where:
Base-Base interactions energy: -336.584
where: short stacking energy: -124.240
Base-Backbone interact. energy: -0.386
local terms energy: -140.006982
where:
bonds (distance) C4'-P energy: -24.573
bonds (distance) P-C4' energy: -27.713
flat angles C4'-P-C4' energy: -25.233
flat angles P-C4'-P energy: -20.594
tors. eta vs tors. theta energy: -41.894
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: 10, replica: 4
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -445.040864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.040864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.640899 (E_RNA)
where:
Base-Base interactions energy: -324.504
where: short stacking energy: -121.299
Base-Backbone interact. energy: -0.018
local terms energy: -121.119394
where:
bonds (distance) C4'-P energy: -18.752
bonds (distance) P-C4' energy: -19.325
flat angles C4'-P-C4' energy: -23.133
flat angles P-C4'-P energy: -16.746
tors. eta vs tors. theta energy: -43.163
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: 1
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -549.534885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.534885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.687885 (E_RNA)
where:
Base-Base interactions energy: -390.097
where: short stacking energy: -157.134
Base-Backbone interact. energy: -0.002
local terms energy: -159.741460
where:
bonds (distance) C4'-P energy: -26.061
bonds (distance) P-C4' energy: -24.310
flat angles C4'-P-C4' energy: -31.839
flat angles P-C4'-P energy: -26.236
tors. eta vs tors. theta energy: -51.295
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -525.258209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.258209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.376837 (E_RNA)
where:
Base-Base interactions energy: -369.033
where: short stacking energy: -142.499
Base-Backbone interact. energy: -0.004
local terms energy: -158.813378
where:
bonds (distance) C4'-P energy: -28.794
bonds (distance) P-C4' energy: -28.838
flat angles C4'-P-C4' energy: -33.356
flat angles P-C4'-P energy: -25.237
tors. eta vs tors. theta energy: -42.589
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -537.161575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.161575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.538236 (E_RNA)
where:
Base-Base interactions energy: -378.676
where: short stacking energy: -150.915
Base-Backbone interact. energy: -0.016
local terms energy: -158.846313
where:
bonds (distance) C4'-P energy: -25.043
bonds (distance) P-C4' energy: -28.143
flat angles C4'-P-C4' energy: -33.951
flat angles P-C4'-P energy: -23.015
tors. eta vs tors. theta energy: -48.694
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: 5
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -527.488765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.488765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.703890 (E_RNA)
where:
Base-Base interactions energy: -370.837
where: short stacking energy: -138.361
Base-Backbone interact. energy: -0.018
local terms energy: -156.848836
where:
bonds (distance) C4'-P energy: -27.242
bonds (distance) P-C4' energy: -24.141
flat angles C4'-P-C4' energy: -31.785
flat angles P-C4'-P energy: -24.498
tors. eta vs tors. theta energy: -49.183
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -526.128880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.128880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.673187 (E_RNA)
where:
Base-Base interactions energy: -376.560
where: short stacking energy: -146.126
Base-Backbone interact. energy: -0.005
local terms energy: -151.136033
where:
bonds (distance) C4'-P energy: -27.832
bonds (distance) P-C4' energy: -25.901
flat angles C4'-P-C4' energy: -30.281
flat angles P-C4'-P energy: -19.287
tors. eta vs tors. theta energy: -47.836
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -504.876061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.876061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.463065 (E_RNA)
where:
Base-Base interactions energy: -357.735
where: short stacking energy: -136.355
Base-Backbone interact. energy: 0.068
local terms energy: -149.812496
where:
bonds (distance) C4'-P energy: -28.811
bonds (distance) P-C4' energy: -29.382
flat angles C4'-P-C4' energy: -25.767
flat angles P-C4'-P energy: -25.192
tors. eta vs tors. theta energy: -40.661
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -483.709740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.709740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.771011 (E_RNA)
where:
Base-Base interactions energy: -363.267
where: short stacking energy: -139.640
Base-Backbone interact. energy: -0.173
local terms energy: -120.913261
where:
bonds (distance) C4'-P energy: -17.822
bonds (distance) P-C4' energy: -18.395
flat angles C4'-P-C4' energy: -27.192
flat angles P-C4'-P energy: -12.433
tors. eta vs tors. theta energy: -45.072
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -493.772765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.772765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.618976 (E_RNA)
where:
Base-Base interactions energy: -362.635
where: short stacking energy: -144.932
Base-Backbone interact. energy: -0.027
local terms energy: -131.956714
where:
bonds (distance) C4'-P energy: -21.983
bonds (distance) P-C4' energy: -26.117
flat angles C4'-P-C4' energy: -27.773
flat angles P-C4'-P energy: -13.764
tors. eta vs tors. theta energy: -42.319
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -474.488481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.488481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.954466 (E_RNA)
where:
Base-Base interactions energy: -347.576
where: short stacking energy: -132.511
Base-Backbone interact. energy: -0.062
local terms energy: -127.316634
where:
bonds (distance) C4'-P energy: -16.769
bonds (distance) P-C4' energy: -22.757
flat angles C4'-P-C4' energy: -29.493
flat angles P-C4'-P energy: -16.193
tors. eta vs tors. theta energy: -42.106
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: 4
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -437.598119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.598119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.028349 (E_RNA)
where:
Base-Base interactions energy: -306.656
where: short stacking energy: -118.375
Base-Backbone interact. energy: -0.015
local terms energy: -131.357254
where:
bonds (distance) C4'-P energy: -20.780
bonds (distance) P-C4' energy: -24.008
flat angles C4'-P-C4' energy: -28.172
flat angles P-C4'-P energy: -16.204
tors. eta vs tors. theta energy: -42.194
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -535.179463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.179463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.773530 (E_RNA)
where:
Base-Base interactions energy: -368.938
where: short stacking energy: -142.135
Base-Backbone interact. energy: -0.001
local terms energy: -166.834954
where:
bonds (distance) C4'-P energy: -28.625
bonds (distance) P-C4' energy: -29.490
flat angles C4'-P-C4' energy: -36.091
flat angles P-C4'-P energy: -26.399
tors. eta vs tors. theta energy: -46.230
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -528.148113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.148113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.533389 (E_RNA)
where:
Base-Base interactions energy: -376.381
where: short stacking energy: -144.768
Base-Backbone interact. energy: -0.004
local terms energy: -152.148489
where:
bonds (distance) C4'-P energy: -30.940
bonds (distance) P-C4' energy: -18.415
flat angles C4'-P-C4' energy: -33.726
flat angles P-C4'-P energy: -24.369
tors. eta vs tors. theta energy: -44.698
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: 3, replica: 8
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -540.110460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.110460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.172070 (E_RNA)
where:
Base-Base interactions energy: -381.864
where: short stacking energy: -149.342
Base-Backbone interact. energy: -0.013
local terms energy: -158.295163
where:
bonds (distance) C4'-P energy: -26.562
bonds (distance) P-C4' energy: -26.910
flat angles C4'-P-C4' energy: -33.696
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -48.458
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -518.199303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.199303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.417075 (E_RNA)
where:
Base-Base interactions energy: -374.659
where: short stacking energy: -144.676
Base-Backbone interact. energy: -0.268
local terms energy: -143.490118
where:
bonds (distance) C4'-P energy: -26.535
bonds (distance) P-C4' energy: -21.780
flat angles C4'-P-C4' energy: -30.073
flat angles P-C4'-P energy: -22.193
tors. eta vs tors. theta energy: -42.909
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -523.949423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.949423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.601865 (E_RNA)
where:
Base-Base interactions energy: -375.278
where: short stacking energy: -142.556
Base-Backbone interact. energy: -0.004
local terms energy: -149.319447
where:
bonds (distance) C4'-P energy: -21.211
bonds (distance) P-C4' energy: -24.193
flat angles C4'-P-C4' energy: -27.711
flat angles P-C4'-P energy: -25.085
tors. eta vs tors. theta energy: -51.119
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -507.603169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.603169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.279320 (E_RNA)
where:
Base-Base interactions energy: -367.185
where: short stacking energy: -140.919
Base-Backbone interact. energy: -0.053
local terms energy: -141.041664
where:
bonds (distance) C4'-P energy: -24.288
bonds (distance) P-C4' energy: -26.187
flat angles C4'-P-C4' energy: -24.698
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -44.239
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -501.655005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.655005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.882135 (E_RNA)
where:
Base-Base interactions energy: -363.460
where: short stacking energy: -145.062
Base-Backbone interact. energy: -0.001
local terms energy: -138.420805
where:
bonds (distance) C4'-P energy: -21.445
bonds (distance) P-C4' energy: -22.237
flat angles C4'-P-C4' energy: -27.782
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -43.591
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -487.761461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.761461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.215294 (E_RNA)
where:
Base-Base interactions energy: -351.741
where: short stacking energy: -139.153
Base-Backbone interact. energy: -0.123
local terms energy: -137.078475
where:
bonds (distance) C4'-P energy: -26.020
bonds (distance) P-C4' energy: -16.093
flat angles C4'-P-C4' energy: -32.743
flat angles P-C4'-P energy: -16.885
tors. eta vs tors. theta energy: -45.337
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -482.140879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.140879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.935237 (E_RNA)
where:
Base-Base interactions energy: -345.295
where: short stacking energy: -129.958
Base-Backbone interact. energy: 0.252
local terms energy: -137.892939
where:
bonds (distance) C4'-P energy: -18.469
bonds (distance) P-C4' energy: -24.126
flat angles C4'-P-C4' energy: -29.124
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -43.209
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -428.581657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.581657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.866878 (E_RNA)
where:
Base-Base interactions energy: -309.099
where: short stacking energy: -116.230
Base-Backbone interact. energy: -0.418
local terms energy: -121.389484
where:
bonds (distance) C4'-P energy: -18.021
bonds (distance) P-C4' energy: -24.138
flat angles C4'-P-C4' energy: -20.046
flat angles P-C4'-P energy: -24.743
tors. eta vs tors. theta energy: -34.442
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -540.529076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.529076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.801664 (E_RNA)
where:
Base-Base interactions energy: -380.426
where: short stacking energy: -146.973
Base-Backbone interact. energy: -0.002
local terms energy: -160.373817
where:
bonds (distance) C4'-P energy: -27.374
bonds (distance) P-C4' energy: -34.624
flat angles C4'-P-C4' energy: -28.955
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -47.645
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: 8
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -538.050086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.050086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.312773 (E_RNA)
where:
Base-Base interactions energy: -373.381
where: short stacking energy: -144.876
Base-Backbone interact. energy: -0.126
local terms energy: -164.805720
where:
bonds (distance) C4'-P energy: -30.735
bonds (distance) P-C4' energy: -33.155
flat angles C4'-P-C4' energy: -32.623
flat angles P-C4'-P energy: -20.963
tors. eta vs tors. theta energy: -47.330
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -526.177829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.177829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.689895 (E_RNA)
where:
Base-Base interactions energy: -370.990
where: short stacking energy: -141.932
Base-Backbone interact. energy: -0.009
local terms energy: -155.691222
where:
bonds (distance) C4'-P energy: -33.575
bonds (distance) P-C4' energy: -27.112
flat angles C4'-P-C4' energy: -25.387
flat angles P-C4'-P energy: -20.929
tors. eta vs tors. theta energy: -48.689
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -516.878996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.878996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.275256 (E_RNA)
where:
Base-Base interactions energy: -368.276
where: short stacking energy: -145.748
Base-Backbone interact. energy: -0.002
local terms energy: -148.997282
where:
bonds (distance) C4'-P energy: -24.076
bonds (distance) P-C4' energy: -26.548
flat angles C4'-P-C4' energy: -30.821
flat angles P-C4'-P energy: -21.001
tors. eta vs tors. theta energy: -46.552
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -511.187500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.187500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.604731 (E_RNA)
where:
Base-Base interactions energy: -370.381
where: short stacking energy: -148.118
Base-Backbone interact. energy: -0.003
local terms energy: -141.219907
where:
bonds (distance) C4'-P energy: -22.127
bonds (distance) P-C4' energy: -24.244
flat angles C4'-P-C4' energy: -30.834
flat angles P-C4'-P energy: -18.419
tors. eta vs tors. theta energy: -45.596
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: 7
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -497.223375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.223375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.070267 (E_RNA)
where:
Base-Base interactions energy: -358.367
where: short stacking energy: -141.322
Base-Backbone interact. energy: -0.098
local terms energy: -139.604973
where:
bonds (distance) C4'-P energy: -26.471
bonds (distance) P-C4' energy: -28.849
flat angles C4'-P-C4' energy: -27.510
flat angles P-C4'-P energy: -15.043
tors. eta vs tors. theta energy: -41.731
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -498.512501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.512501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.883961 (E_RNA)
where:
Base-Base interactions energy: -363.555
where: short stacking energy: -134.961
Base-Backbone interact. energy: -0.001
local terms energy: -135.327366
where:
bonds (distance) C4'-P energy: -24.049
bonds (distance) P-C4' energy: -24.802
flat angles C4'-P-C4' energy: -27.753
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -45.148
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: 8, replica: 2
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -476.450451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.450451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.002793 (E_RNA)
where:
Base-Base interactions energy: -350.376
where: short stacking energy: -127.976
Base-Backbone interact. energy: -0.159
local terms energy: -126.468460
where:
bonds (distance) C4'-P energy: -17.831
bonds (distance) P-C4' energy: -24.059
flat angles C4'-P-C4' energy: -22.931
flat angles P-C4'-P energy: -19.762
tors. eta vs tors. theta energy: -41.886
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -458.129774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.129774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.122742 (E_RNA)
where:
Base-Base interactions energy: -334.882
where: short stacking energy: -126.688
Base-Backbone interact. energy: -0.230
local terms energy: -124.010911
where:
bonds (distance) C4'-P energy: -21.614
bonds (distance) P-C4' energy: -21.799
flat angles C4'-P-C4' energy: -24.864
flat angles P-C4'-P energy: -17.484
tors. eta vs tors. theta energy: -38.251
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -438.078616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.078616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.167605 (E_RNA)
where:
Base-Base interactions energy: -317.598
where: short stacking energy: -116.560
Base-Backbone interact. energy: -0.134
local terms energy: -127.069170
where:
bonds (distance) C4'-P energy: -26.082
bonds (distance) P-C4' energy: -21.557
flat angles C4'-P-C4' energy: -22.760
flat angles P-C4'-P energy: -19.518
tors. eta vs tors. theta energy: -37.152
Dist. restrs. and SS energy: 5.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -555.521184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.521184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.805050 (E_RNA)
where:
Base-Base interactions energy: -387.227
where: short stacking energy: -153.382
Base-Backbone interact. energy: -0.003
local terms energy: -168.574439
where:
bonds (distance) C4'-P energy: -29.768
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -33.442
flat angles P-C4'-P energy: -25.679
tors. eta vs tors. theta energy: -50.111
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: 10
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -538.540770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.540770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.756503 (E_RNA)
where:
Base-Base interactions energy: -375.169
where: short stacking energy: -145.136
Base-Backbone interact. energy: -0.000
local terms energy: -163.587168
where:
bonds (distance) C4'-P energy: -25.628
bonds (distance) P-C4' energy: -25.097
flat angles C4'-P-C4' energy: -34.773
flat angles P-C4'-P energy: -27.205
tors. eta vs tors. theta energy: -50.884
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: 1
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -531.447159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.447159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.514820 (E_RNA)
where:
Base-Base interactions energy: -378.164
where: short stacking energy: -147.956
Base-Backbone interact. energy: -0.001
local terms energy: -153.624014
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -25.725
flat angles C4'-P-C4' energy: -33.659
flat angles P-C4'-P energy: -20.922
tors. eta vs tors. theta energy: -47.436
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -525.488915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.488915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.798733 (E_RNA)
where:
Base-Base interactions energy: -372.592
where: short stacking energy: -142.560
Base-Backbone interact. energy: -0.001
local terms energy: -153.205164
where:
bonds (distance) C4'-P energy: -26.841
bonds (distance) P-C4' energy: -27.642
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -21.463
tors. eta vs tors. theta energy: -46.274
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: 7
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -515.620277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.620277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.788573 (E_RNA)
where:
Base-Base interactions energy: -370.981
where: short stacking energy: -144.613
Base-Backbone interact. energy: -0.005
local terms energy: -144.802498
where:
bonds (distance) C4'-P energy: -26.795
bonds (distance) P-C4' energy: -28.316
flat angles C4'-P-C4' energy: -26.990
flat angles P-C4'-P energy: -20.715
tors. eta vs tors. theta energy: -41.987
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: 5
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -507.251321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.251321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.595240 (E_RNA)
where:
Base-Base interactions energy: -367.599
where: short stacking energy: -145.258
Base-Backbone interact. energy: -0.010
local terms energy: -141.001180
where:
bonds (distance) C4'-P energy: -25.216
bonds (distance) P-C4' energy: -24.752
flat angles C4'-P-C4' energy: -24.912
flat angles P-C4'-P energy: -19.955
tors. eta vs tors. theta energy: -46.166
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -507.388038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.388038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.056023 (E_RNA)
where:
Base-Base interactions energy: -357.889
where: short stacking energy: -138.866
Base-Backbone interact. energy: -0.002
local terms energy: -150.245914
where:
bonds (distance) C4'-P energy: -27.356
bonds (distance) P-C4' energy: -28.343
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -16.581
tors. eta vs tors. theta energy: -46.783
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -496.487133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.487133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.090173 (E_RNA)
where:
Base-Base interactions energy: -355.098
where: short stacking energy: -133.534
Base-Backbone interact. energy: -0.014
local terms energy: -142.061105
where:
bonds (distance) C4'-P energy: -22.600
bonds (distance) P-C4' energy: -23.813
flat angles C4'-P-C4' energy: -28.952
flat angles P-C4'-P energy: -19.699
tors. eta vs tors. theta energy: -46.998
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -445.502282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.502282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.983774 (E_RNA)
where:
Base-Base interactions energy: -311.620
where: short stacking energy: -115.180
Base-Backbone interact. energy: -0.004
local terms energy: -134.359051
where:
bonds (distance) C4'-P energy: -24.748
bonds (distance) P-C4' energy: -17.404
flat angles C4'-P-C4' energy: -29.979
flat angles P-C4'-P energy: -24.424
tors. eta vs tors. theta energy: -37.804
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -459.205261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.205261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.880996 (E_RNA)
where:
Base-Base interactions energy: -327.891
where: short stacking energy: -123.111
Base-Backbone interact. energy: -0.004
local terms energy: -133.558885
where:
bonds (distance) C4'-P energy: -16.259
bonds (distance) P-C4' energy: -21.692
flat angles C4'-P-C4' energy: -28.003
flat angles P-C4'-P energy: -22.276
tors. eta vs tors. theta energy: -45.330
Dist. restrs. and SS energy: 1.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -548.934438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.934438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.534643 (E_RNA)
where:
Base-Base interactions energy: -386.801
where: short stacking energy: -145.858
Base-Backbone interact. energy: -0.164
local terms energy: -162.570170
where:
bonds (distance) C4'-P energy: -29.220
bonds (distance) P-C4' energy: -26.952
flat angles C4'-P-C4' energy: -34.293
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -52.104
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: 10
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -540.833962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.833962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.327833 (E_RNA)
where:
Base-Base interactions energy: -380.745
where: short stacking energy: -144.073
Base-Backbone interact. energy: 1.830
local terms energy: -162.412793
where:
bonds (distance) C4'-P energy: -27.179
bonds (distance) P-C4' energy: -28.464
flat angles C4'-P-C4' energy: -34.000
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -48.032
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: 3, replica: 1
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -521.888254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.888254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.257778 (E_RNA)
where:
Base-Base interactions energy: -374.160
where: short stacking energy: -139.456
Base-Backbone interact. energy: -0.045
local terms energy: -148.347698
where:
bonds (distance) C4'-P energy: -26.396
bonds (distance) P-C4' energy: -21.397
flat angles C4'-P-C4' energy: -30.645
flat angles P-C4'-P energy: -24.574
tors. eta vs tors. theta energy: -45.335
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -517.148983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.148983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.267172 (E_RNA)
where:
Base-Base interactions energy: -362.345
where: short stacking energy: -142.547
Base-Backbone interact. energy: -0.005
local terms energy: -154.916497
where:
bonds (distance) C4'-P energy: -27.898
bonds (distance) P-C4' energy: -22.136
flat angles C4'-P-C4' energy: -30.189
flat angles P-C4'-P energy: -27.202
tors. eta vs tors. theta energy: -47.492
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: 361
Temperature: 1.100000
Total energy: -518.039107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.039107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.952395 (E_RNA)
where:
Base-Base interactions energy: -362.014
where: short stacking energy: -143.664
Base-Backbone interact. energy: -0.209
local terms energy: -156.729341
where:
bonds (distance) C4'-P energy: -25.160
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -31.569
flat angles P-C4'-P energy: -19.003
tors. eta vs tors. theta energy: -50.879
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -514.295955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.295955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.555073 (E_RNA)
where:
Base-Base interactions energy: -367.784
where: short stacking energy: -140.289
Base-Backbone interact. energy: 0.380
local terms energy: -147.523268
where:
bonds (distance) C4'-P energy: -26.665
bonds (distance) P-C4' energy: -20.834
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -25.667
tors. eta vs tors. theta energy: -45.629
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -496.397471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.397471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.791102 (E_RNA)
where:
Base-Base interactions energy: -360.003
where: short stacking energy: -139.900
Base-Backbone interact. energy: -0.005
local terms energy: -137.607992
where:
bonds (distance) C4'-P energy: -26.059
bonds (distance) P-C4' energy: -25.843
flat angles C4'-P-C4' energy: -19.666
flat angles P-C4'-P energy: -20.775
tors. eta vs tors. theta energy: -45.265
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -472.806108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.806108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.414418 (E_RNA)
where:
Base-Base interactions energy: -329.920
where: short stacking energy: -121.402
Base-Backbone interact. energy: -0.003
local terms energy: -143.491599
where:
bonds (distance) C4'-P energy: -24.737
bonds (distance) P-C4' energy: -26.665
flat angles C4'-P-C4' energy: -29.707
flat angles P-C4'-P energy: -21.337
tors. eta vs tors. theta energy: -41.046
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: 9
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -485.344300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.344300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.621164 (E_RNA)
where:
Base-Base interactions energy: -341.365
where: short stacking energy: -133.536
Base-Backbone interact. energy: -0.004
local terms energy: -144.252115
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -29.253
flat angles C4'-P-C4' energy: -26.473
flat angles P-C4'-P energy: -20.313
tors. eta vs tors. theta energy: -44.159
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: 10, replica: 4
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -450.922776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.922776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.325301 (E_RNA)
where:
Base-Base interactions energy: -329.232
where: short stacking energy: -123.793
Base-Backbone interact. energy: 1.132
local terms energy: -123.224584
where:
bonds (distance) C4'-P energy: -20.769
bonds (distance) P-C4' energy: -21.187
flat angles C4'-P-C4' energy: -22.742
flat angles P-C4'-P energy: -19.122
tors. eta vs tors. theta energy: -39.405
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: 1, replica: 10
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -547.208502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.208502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.163223 (E_RNA)
where:
Base-Base interactions energy: -385.596
where: short stacking energy: -151.774
Base-Backbone interact. energy: -0.002
local terms energy: -163.058537
where:
bonds (distance) C4'-P energy: -28.864
bonds (distance) P-C4' energy: -28.208
flat angles C4'-P-C4' energy: -34.921
flat angles P-C4'-P energy: -23.013
tors. eta vs tors. theta energy: -48.053
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -547.195644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.195644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.427114 (E_RNA)
where:
Base-Base interactions energy: -384.170
where: short stacking energy: -148.251
Base-Backbone interact. energy: -0.250
local terms energy: -163.089970
where:
bonds (distance) C4'-P energy: -26.564
bonds (distance) P-C4' energy: -25.185
flat angles C4'-P-C4' energy: -36.148
flat angles P-C4'-P energy: -26.751
tors. eta vs tors. theta energy: -48.442
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -521.015213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.015213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.504105 (E_RNA)
where:
Base-Base interactions energy: -370.489
where: short stacking energy: -143.309
Base-Backbone interact. energy: -0.002
local terms energy: -151.455436
where:
bonds (distance) C4'-P energy: -25.532
bonds (distance) P-C4' energy: -32.934
flat angles C4'-P-C4' energy: -24.519
flat angles P-C4'-P energy: -24.503
tors. eta vs tors. theta energy: -43.968
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -518.820193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.820193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.254366 (E_RNA)
where:
Base-Base interactions energy: -369.725
where: short stacking energy: -144.003
Base-Backbone interact. energy: -0.001
local terms energy: -149.528688
where:
bonds (distance) C4'-P energy: -31.169
bonds (distance) P-C4' energy: -21.042
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -21.290
tors. eta vs tors. theta energy: -45.961
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: 5, replica: 5
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -507.869788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.869788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.480775 (E_RNA)
where:
Base-Base interactions energy: -356.915
where: short stacking energy: -141.171
Base-Backbone interact. energy: -0.001
local terms energy: -151.564296
where:
bonds (distance) C4'-P energy: -22.771
bonds (distance) P-C4' energy: -24.287
flat angles C4'-P-C4' energy: -35.500
flat angles P-C4'-P energy: -22.422
tors. eta vs tors. theta energy: -46.584
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -509.103081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.103081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.386807 (E_RNA)
where:
Base-Base interactions energy: -357.193
where: short stacking energy: -135.005
Base-Backbone interact. energy: 0.351
local terms energy: -152.544105
where:
bonds (distance) C4'-P energy: -25.781
bonds (distance) P-C4' energy: -29.903
flat angles C4'-P-C4' energy: -33.079
flat angles P-C4'-P energy: -17.879
tors. eta vs tors. theta energy: -45.903
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: 7, replica: 3
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -478.748238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.748238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.469644 (E_RNA)
where:
Base-Base interactions energy: -332.501
where: short stacking energy: -130.503
Base-Backbone interact. energy: -0.129
local terms energy: -146.839649
where:
bonds (distance) C4'-P energy: -30.898
bonds (distance) P-C4' energy: -28.947
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -18.728
tors. eta vs tors. theta energy: -38.109
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: 2
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -498.009341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.009341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.391919 (E_RNA)
where:
Base-Base interactions energy: -348.608
where: short stacking energy: -133.880
Base-Backbone interact. energy: -0.119
local terms energy: -149.892011
where:
bonds (distance) C4'-P energy: -22.459
bonds (distance) P-C4' energy: -28.237
flat angles C4'-P-C4' energy: -33.073
flat angles P-C4'-P energy: -20.538
tors. eta vs tors. theta energy: -45.586
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -492.622314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.622314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.431302 (E_RNA)
where:
Base-Base interactions energy: -344.984
where: short stacking energy: -141.105
Base-Backbone interact. energy: -0.006
local terms energy: -148.629218
where:
bonds (distance) C4'-P energy: -25.168
bonds (distance) P-C4' energy: -21.714
flat angles C4'-P-C4' energy: -30.313
flat angles P-C4'-P energy: -22.372
tors. eta vs tors. theta energy: -49.062
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -486.489128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.489128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.355006 (E_RNA)
where:
Base-Base interactions energy: -345.922
where: short stacking energy: -135.093
Base-Backbone interact. energy: -0.112
local terms energy: -141.321252
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -24.253
flat angles C4'-P-C4' energy: -29.220
flat angles P-C4'-P energy: -17.039
tors. eta vs tors. theta energy: -43.518
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -548.306166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.306166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.648178 (E_RNA)
where:
Base-Base interactions energy: -384.523
where: short stacking energy: -147.163
Base-Backbone interact. energy: -0.018
local terms energy: -164.169819
where:
bonds (distance) C4'-P energy: -28.077
bonds (distance) P-C4' energy: -26.773
flat angles C4'-P-C4' energy: -30.542
flat angles P-C4'-P energy: -28.366
tors. eta vs tors. theta energy: -50.411
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -540.150059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.150059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.291231 (E_RNA)
where:
Base-Base interactions energy: -383.195
where: short stacking energy: -150.928
Base-Backbone interact. energy: -0.008
local terms energy: -157.088612
where:
bonds (distance) C4'-P energy: -28.652
bonds (distance) P-C4' energy: -28.627
flat angles C4'-P-C4' energy: -24.326
flat angles P-C4'-P energy: -26.761
tors. eta vs tors. theta energy: -48.722
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: 8
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -536.225274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.225274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.416507 (E_RNA)
where:
Base-Base interactions energy: -374.907
where: short stacking energy: -148.887
Base-Backbone interact. energy: -0.001
local terms energy: -161.508648
where:
bonds (distance) C4'-P energy: -29.258
bonds (distance) P-C4' energy: -23.216
flat angles C4'-P-C4' energy: -34.136
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -51.093
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -516.603541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.603541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.448332 (E_RNA)
where:
Base-Base interactions energy: -364.971
where: short stacking energy: -139.825
Base-Backbone interact. energy: -0.004
local terms energy: -152.474054
where:
bonds (distance) C4'-P energy: -28.292
bonds (distance) P-C4' energy: -28.089
flat angles C4'-P-C4' energy: -28.253
flat angles P-C4'-P energy: -22.483
tors. eta vs tors. theta energy: -45.357
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -508.886820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.886820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.307121 (E_RNA)
where:
Base-Base interactions energy: -367.283
where: short stacking energy: -137.711
Base-Backbone interact. energy: -0.057
local terms energy: -142.859509
where:
bonds (distance) C4'-P energy: -22.983
bonds (distance) P-C4' energy: -21.754
flat angles C4'-P-C4' energy: -29.558
flat angles P-C4'-P energy: -21.885
tors. eta vs tors. theta energy: -46.680
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -505.710564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.710564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.794394 (E_RNA)
where:
Base-Base interactions energy: -363.619
where: short stacking energy: -134.603
Base-Backbone interact. energy: 3.314
local terms energy: -145.489254
where:
bonds (distance) C4'-P energy: -22.591
bonds (distance) P-C4' energy: -27.734
flat angles C4'-P-C4' energy: -33.212
flat angles P-C4'-P energy: -21.433
tors. eta vs tors. theta energy: -40.519
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -505.084314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.084314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.083641 (E_RNA)
where:
Base-Base interactions energy: -357.614
where: short stacking energy: -136.500
Base-Backbone interact. energy: -0.631
local terms energy: -147.838727
where:
bonds (distance) C4'-P energy: -28.193
bonds (distance) P-C4' energy: -28.785
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -16.043
tors. eta vs tors. theta energy: -44.892
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: 8, replica: 9
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -491.888733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.888733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.337803 (E_RNA)
where:
Base-Base interactions energy: -350.162
where: short stacking energy: -130.962
Base-Backbone interact. energy: -0.163
local terms energy: -142.889135
where:
bonds (distance) C4'-P energy: -19.637
bonds (distance) P-C4' energy: -27.024
flat angles C4'-P-C4' energy: -32.199
flat angles P-C4'-P energy: -19.785
tors. eta vs tors. theta energy: -44.244
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -480.402246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.402246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.736907 (E_RNA)
where:
Base-Base interactions energy: -354.919
where: short stacking energy: -131.998
Base-Backbone interact. energy: -0.001
local terms energy: -128.362002
where:
bonds (distance) C4'-P energy: -11.792
bonds (distance) P-C4' energy: -20.535
flat angles C4'-P-C4' energy: -25.969
flat angles P-C4'-P energy: -24.478
tors. eta vs tors. theta energy: -45.588
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.545 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -457.883097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.883097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.434179 (E_RNA)
where:
Base-Base interactions energy: -336.564
where: short stacking energy: -124.798
Base-Backbone interact. energy: -0.223
local terms energy: -122.648019
where:
bonds (distance) C4'-P energy: -15.896
bonds (distance) P-C4' energy: -25.141
flat angles C4'-P-C4' energy: -25.520
flat angles P-C4'-P energy: -16.773
tors. eta vs tors. theta energy: -39.318
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -547.956857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.956857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.163399 (E_RNA)
where:
Base-Base interactions energy: -387.107
where: short stacking energy: -151.373
Base-Backbone interact. energy: -0.002
local terms energy: -162.053684
where:
bonds (distance) C4'-P energy: -28.044
bonds (distance) P-C4' energy: -31.886
flat angles C4'-P-C4' energy: -27.885
flat angles P-C4'-P energy: -26.541
tors. eta vs tors. theta energy: -47.698
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -543.451834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.451834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.624556 (E_RNA)
where:
Base-Base interactions energy: -385.679
where: short stacking energy: -153.325
Base-Backbone interact. energy: -0.219
local terms energy: -157.726613
where:
bonds (distance) C4'-P energy: -21.375
bonds (distance) P-C4' energy: -27.925
flat angles C4'-P-C4' energy: -35.032
flat angles P-C4'-P energy: -24.352
tors. eta vs tors. theta energy: -49.043
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -538.470958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.470958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.614000 (E_RNA)
where:
Base-Base interactions energy: -382.541
where: short stacking energy: -148.755
Base-Backbone interact. energy: -0.446
local terms energy: -155.795700
where:
bonds (distance) C4'-P energy: -26.220
bonds (distance) P-C4' energy: -26.452
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -23.779
tors. eta vs tors. theta energy: -48.902
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -524.782096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.782096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.964952 (E_RNA)
where:
Base-Base interactions energy: -377.472
where: short stacking energy: -144.129
Base-Backbone interact. energy: -0.217
local terms energy: -148.857203
where:
bonds (distance) C4'-P energy: -29.182
bonds (distance) P-C4' energy: -23.364
flat angles C4'-P-C4' energy: -30.672
flat angles P-C4'-P energy: -19.557
tors. eta vs tors. theta energy: -46.082
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -523.056566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.056566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.418247 (E_RNA)
where:
Base-Base interactions energy: -368.772
where: short stacking energy: -143.020
Base-Backbone interact. energy: -0.001
local terms energy: -154.645577
where:
bonds (distance) C4'-P energy: -24.361
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -32.303
flat angles P-C4'-P energy: -21.070
tors. eta vs tors. theta energy: -49.560
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -502.246294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.246294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.657703 (E_RNA)
where:
Base-Base interactions energy: -369.416
where: short stacking energy: -142.986
Base-Backbone interact. energy: -0.006
local terms energy: -134.814553
where:
bonds (distance) C4'-P energy: -23.644
bonds (distance) P-C4' energy: -21.656
flat angles C4'-P-C4' energy: -26.674
flat angles P-C4'-P energy: -17.615
tors. eta vs tors. theta energy: -45.225
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -506.377099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.377099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.694716 (E_RNA)
where:
Base-Base interactions energy: -351.498
where: short stacking energy: -136.146
Base-Backbone interact. energy: -0.478
local terms energy: -154.717938
where:
bonds (distance) C4'-P energy: -22.680
bonds (distance) P-C4' energy: -28.665
flat angles C4'-P-C4' energy: -33.058
flat angles P-C4'-P energy: -23.341
tors. eta vs tors. theta energy: -46.974
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: 3
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -478.099559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.099559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.800358 (E_RNA)
where:
Base-Base interactions energy: -347.344
where: short stacking energy: -134.462
Base-Backbone interact. energy: -0.016
local terms energy: -131.439681
where:
bonds (distance) C4'-P energy: -21.018
bonds (distance) P-C4' energy: -15.759
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -19.665
tors. eta vs tors. theta energy: -44.274
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: 2
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -490.443263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.443263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.879531 (E_RNA)
where:
Base-Base interactions energy: -341.827
where: short stacking energy: -131.807
Base-Backbone interact. energy: -0.003
local terms energy: -149.049283
where:
bonds (distance) C4'-P energy: -24.249
bonds (distance) P-C4' energy: -27.748
flat angles C4'-P-C4' energy: -29.981
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -45.067
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: 10, replica: 4
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -473.901460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.901460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.327730 (E_RNA)
where:
Base-Base interactions energy: -344.758
where: short stacking energy: -124.351
Base-Backbone interact. energy: -0.219
local terms energy: -131.075204
where:
bonds (distance) C4'-P energy: -29.754
bonds (distance) P-C4' energy: -16.244
flat angles C4'-P-C4' energy: -28.709
flat angles P-C4'-P energy: -14.304
tors. eta vs tors. theta energy: -42.064
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -547.035265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.035265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.246358 (E_RNA)
where:
Base-Base interactions energy: -382.203
where: short stacking energy: -153.120
Base-Backbone interact. energy: -0.001
local terms energy: -165.042314
where:
bonds (distance) C4'-P energy: -23.439
bonds (distance) P-C4' energy: -33.144
flat angles C4'-P-C4' energy: -31.933
flat angles P-C4'-P energy: -26.758
tors. eta vs tors. theta energy: -49.768
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -540.755474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.755474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.094005 (E_RNA)
where:
Base-Base interactions energy: -386.572
where: short stacking energy: -151.787
Base-Backbone interact. energy: -0.001
local terms energy: -154.520666
where:
bonds (distance) C4'-P energy: -25.326
bonds (distance) P-C4' energy: -22.163
flat angles C4'-P-C4' energy: -32.344
flat angles P-C4'-P energy: -23.654
tors. eta vs tors. theta energy: -51.034
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: 10
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -532.577452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.577452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.837195 (E_RNA)
where:
Base-Base interactions energy: -376.637
where: short stacking energy: -145.787
Base-Backbone interact. energy: 0.839
local terms energy: -157.039079
where:
bonds (distance) C4'-P energy: -28.813
bonds (distance) P-C4' energy: -29.468
flat angles C4'-P-C4' energy: -31.476
flat angles P-C4'-P energy: -20.932
tors. eta vs tors. theta energy: -46.349
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -526.784899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.784899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.401417 (E_RNA)
where:
Base-Base interactions energy: -373.285
where: short stacking energy: -154.742
Base-Backbone interact. energy: 0.349
local terms energy: -154.466209
where:
bonds (distance) C4'-P energy: -26.683
bonds (distance) P-C4' energy: -27.746
flat angles C4'-P-C4' energy: -32.323
flat angles P-C4'-P energy: -20.781
tors. eta vs tors. theta energy: -46.933
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: 5, replica: 5
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -518.892243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.892243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.395498 (E_RNA)
where:
Base-Base interactions energy: -374.945
where: short stacking energy: -141.553
Base-Backbone interact. energy: -0.002
local terms energy: -145.894382
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -22.926
flat angles C4'-P-C4' energy: -29.214
flat angles P-C4'-P energy: -17.012
tors. eta vs tors. theta energy: -49.067
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -504.055545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.055545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.788453 (E_RNA)
where:
Base-Base interactions energy: -364.075
where: short stacking energy: -138.420
Base-Backbone interact. energy: -0.002
local terms energy: -140.710959
where:
bonds (distance) C4'-P energy: -24.298
bonds (distance) P-C4' energy: -19.004
flat angles C4'-P-C4' energy: -30.220
flat angles P-C4'-P energy: -21.727
tors. eta vs tors. theta energy: -45.462
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -493.489373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.489373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.086262 (E_RNA)
where:
Base-Base interactions energy: -340.043
where: short stacking energy: -127.883
Base-Backbone interact. energy: -0.428
local terms energy: -153.615452
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -29.570
flat angles C4'-P-C4' energy: -29.494
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -46.343
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: 8, replica: 2
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -488.988674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.988674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.755457 (E_RNA)
where:
Base-Base interactions energy: -350.633
where: short stacking energy: -133.745
Base-Backbone interact. energy: 1.191
local terms energy: -140.313981
where:
bonds (distance) C4'-P energy: -20.042
bonds (distance) P-C4' energy: -26.026
flat angles C4'-P-C4' energy: -29.208
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -44.487
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -482.018945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.018945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.185127 (E_RNA)
where:
Base-Base interactions energy: -359.310
where: short stacking energy: -141.893
Base-Backbone interact. energy: -0.041
local terms energy: -123.833861
where:
bonds (distance) C4'-P energy: -21.417
bonds (distance) P-C4' energy: -17.582
flat angles C4'-P-C4' energy: -27.326
flat angles P-C4'-P energy: -14.024
tors. eta vs tors. theta energy: -43.485
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -453.305699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.305699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.128215 (E_RNA)
where:
Base-Base interactions energy: -315.997
where: short stacking energy: -116.705
Base-Backbone interact. energy: -0.184
local terms energy: -137.948010
where:
bonds (distance) C4'-P energy: -23.446
bonds (distance) P-C4' energy: -28.785
flat angles C4'-P-C4' energy: -27.520
flat angles P-C4'-P energy: -19.093
tors. eta vs tors. theta energy: -39.104
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: 8
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -543.169438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.169438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.328480 (E_RNA)
where:
Base-Base interactions energy: -377.291
where: short stacking energy: -148.772
Base-Backbone interact. energy: -0.005
local terms energy: -166.032085
where:
bonds (distance) C4'-P energy: -30.289
bonds (distance) P-C4' energy: -28.327
flat angles C4'-P-C4' energy: -31.660
flat angles P-C4'-P energy: -27.713
tors. eta vs tors. theta energy: -48.043
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: 7
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -539.251476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.251476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.415617 (E_RNA)
where:
Base-Base interactions energy: -380.272
where: short stacking energy: -148.893
Base-Backbone interact. energy: -0.046
local terms energy: -159.097556
where:
bonds (distance) C4'-P energy: -26.964
bonds (distance) P-C4' energy: -26.619
flat angles C4'-P-C4' energy: -32.558
flat angles P-C4'-P energy: -22.807
tors. eta vs tors. theta energy: -50.149
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -535.324628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.324628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.029476 (E_RNA)
where:
Base-Base interactions energy: -371.693
where: short stacking energy: -152.751
Base-Backbone interact. energy: -0.009
local terms energy: -164.327682
where:
bonds (distance) C4'-P energy: -28.726
bonds (distance) P-C4' energy: -31.964
flat angles C4'-P-C4' energy: -31.830
flat angles P-C4'-P energy: -24.552
tors. eta vs tors. theta energy: -47.256
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: 4, replica: 10
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -525.141354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.141354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.335930 (E_RNA)
where:
Base-Base interactions energy: -371.994
where: short stacking energy: -140.904
Base-Backbone interact. energy: -0.001
local terms energy: -153.340770
where:
bonds (distance) C4'-P energy: -28.002
bonds (distance) P-C4' energy: -23.198
flat angles C4'-P-C4' energy: -30.389
flat angles P-C4'-P energy: -26.719
tors. eta vs tors. theta energy: -45.032
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: 5, replica: 1
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -510.402797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.402797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.012591 (E_RNA)
where:
Base-Base interactions energy: -362.056
where: short stacking energy: -143.932
Base-Backbone interact. energy: -0.001
local terms energy: -149.351880
where:
bonds (distance) C4'-P energy: -25.384
bonds (distance) P-C4' energy: -27.067
flat angles C4'-P-C4' energy: -29.559
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -44.266
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -501.269963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.269963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.353593 (E_RNA)
where:
Base-Base interactions energy: -364.130
where: short stacking energy: -134.786
Base-Backbone interact. energy: -0.006
local terms energy: -137.688834
where:
bonds (distance) C4'-P energy: -18.219
bonds (distance) P-C4' energy: -26.681
flat angles C4'-P-C4' energy: -33.131
flat angles P-C4'-P energy: -20.823
tors. eta vs tors. theta energy: -38.834
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -498.609976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.609976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.289945 (E_RNA)
where:
Base-Base interactions energy: -347.607
where: short stacking energy: -132.210
Base-Backbone interact. energy: 1.471
local terms energy: -153.153940
where:
bonds (distance) C4'-P energy: -23.962
bonds (distance) P-C4' energy: -30.712
flat angles C4'-P-C4' energy: -30.983
flat angles P-C4'-P energy: -24.540
tors. eta vs tors. theta energy: -42.957
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -497.875824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.875824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.010838 (E_RNA)
where:
Base-Base interactions energy: -362.060
where: short stacking energy: -141.930
Base-Backbone interact. energy: -0.158
local terms energy: -135.792841
where:
bonds (distance) C4'-P energy: -16.562
bonds (distance) P-C4' energy: -25.874
flat angles C4'-P-C4' energy: -29.052
flat angles P-C4'-P energy: -18.829
tors. eta vs tors. theta energy: -45.474
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: 9, replica: 3
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -471.859329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.859329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.234259 (E_RNA)
where:
Base-Base interactions energy: -353.030
where: short stacking energy: -138.436
Base-Backbone interact. energy: -0.001
local terms energy: -119.203374
where:
bonds (distance) C4'-P energy: -20.091
bonds (distance) P-C4' energy: -15.626
flat angles C4'-P-C4' energy: -19.625
flat angles P-C4'-P energy: -18.132
tors. eta vs tors. theta energy: -45.729
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: 4
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -467.126155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.126155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.549020 (E_RNA)
where:
Base-Base interactions energy: -334.913
where: short stacking energy: -121.200
Base-Backbone interact. energy: -0.012
local terms energy: -132.623087
where:
bonds (distance) C4'-P energy: -19.575
bonds (distance) P-C4' energy: -27.957
flat angles C4'-P-C4' energy: -23.332
flat angles P-C4'-P energy: -20.644
tors. eta vs tors. theta energy: -41.115
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -550.710435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.710435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.882767 (E_RNA)
where:
Base-Base interactions energy: -385.515
where: short stacking energy: -146.857
Base-Backbone interact. energy: -0.004
local terms energy: -165.363457
where:
bonds (distance) C4'-P energy: -30.203
bonds (distance) P-C4' energy: -30.666
flat angles C4'-P-C4' energy: -34.065
flat angles P-C4'-P energy: -21.249
tors. eta vs tors. theta energy: -49.180
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: 7
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -541.357167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.357167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.246028 (E_RNA)
where:
Base-Base interactions energy: -382.825
where: short stacking energy: -146.309
Base-Backbone interact. energy: -0.005
local terms energy: -159.415664
where:
bonds (distance) C4'-P energy: -28.825
bonds (distance) P-C4' energy: -32.158
flat angles C4'-P-C4' energy: -26.680
flat angles P-C4'-P energy: -24.487
tors. eta vs tors. theta energy: -47.265
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -532.616518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.616518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.471879 (E_RNA)
where:
Base-Base interactions energy: -377.899
where: short stacking energy: -146.108
Base-Backbone interact. energy: -0.023
local terms energy: -155.549686
where:
bonds (distance) C4'-P energy: -30.178
bonds (distance) P-C4' energy: -24.453
flat angles C4'-P-C4' energy: -35.702
flat angles P-C4'-P energy: -18.700
tors. eta vs tors. theta energy: -46.517
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: 4, replica: 10
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -527.974365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.974365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.186481 (E_RNA)
where:
Base-Base interactions energy: -375.521
where: short stacking energy: -147.365
Base-Backbone interact. energy: -0.156
local terms energy: -152.509000
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -26.599
flat angles C4'-P-C4' energy: -27.771
flat angles P-C4'-P energy: -20.676
tors. eta vs tors. theta energy: -49.249
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -516.054774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.054774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.349690 (E_RNA)
where:
Base-Base interactions energy: -377.449
where: short stacking energy: -149.842
Base-Backbone interact. energy: -0.004
local terms energy: -139.268728
where:
bonds (distance) C4'-P energy: -19.498
bonds (distance) P-C4' energy: -21.526
flat angles C4'-P-C4' energy: -29.253
flat angles P-C4'-P energy: -18.648
tors. eta vs tors. theta energy: -50.344
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -498.187265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.187265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.956833 (E_RNA)
where:
Base-Base interactions energy: -356.767
where: short stacking energy: -138.071
Base-Backbone interact. energy: -0.132
local terms energy: -142.058550
where:
bonds (distance) C4'-P energy: -23.899
bonds (distance) P-C4' energy: -24.374
flat angles C4'-P-C4' energy: -31.504
flat angles P-C4'-P energy: -16.199
tors. eta vs tors. theta energy: -46.082
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -489.847946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.847946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.260398 (E_RNA)
where:
Base-Base interactions energy: -353.106
where: short stacking energy: -130.850
Base-Backbone interact. energy: -0.042
local terms energy: -137.112230
where:
bonds (distance) C4'-P energy: -27.672
bonds (distance) P-C4' energy: -22.202
flat angles C4'-P-C4' energy: -25.380
flat angles P-C4'-P energy: -17.354
tors. eta vs tors. theta energy: -44.506
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: 8, replica: 3
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -475.444322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.444322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.045925 (E_RNA)
where:
Base-Base interactions energy: -344.385
where: short stacking energy: -123.441
Base-Backbone interact. energy: -0.001
local terms energy: -131.660113
where:
bonds (distance) C4'-P energy: -23.521
bonds (distance) P-C4' energy: -23.648
flat angles C4'-P-C4' energy: -27.810
flat angles P-C4'-P energy: -14.709
tors. eta vs tors. theta energy: -41.972
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -475.306077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.306077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.244429 (E_RNA)
where:
Base-Base interactions energy: -337.959
where: short stacking energy: -124.114
Base-Backbone interact. energy: -0.792
local terms energy: -137.493286
where:
bonds (distance) C4'-P energy: -25.580
bonds (distance) P-C4' energy: -21.483
flat angles C4'-P-C4' energy: -27.720
flat angles P-C4'-P energy: -17.944
tors. eta vs tors. theta energy: -44.766
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: 10, replica: 4
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -460.971783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.971783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.065145 (E_RNA)
where:
Base-Base interactions energy: -326.946
where: short stacking energy: -120.652
Base-Backbone interact. energy: -0.094
local terms energy: -135.024889
where:
bonds (distance) C4'-P energy: -25.671
bonds (distance) P-C4' energy: -29.620
flat angles C4'-P-C4' energy: -21.338
flat angles P-C4'-P energy: -15.551
tors. eta vs tors. theta energy: -42.845
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -558.067918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.067918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.315662 (E_RNA)
where:
Base-Base interactions energy: -390.411
where: short stacking energy: -155.265
Base-Backbone interact. energy: -0.002
local terms energy: -167.903033
where:
bonds (distance) C4'-P energy: -26.934
bonds (distance) P-C4' energy: -31.738
flat angles C4'-P-C4' energy: -33.088
flat angles P-C4'-P energy: -27.679
tors. eta vs tors. theta energy: -48.464
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: 8
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -543.349156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.349156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.066968 (E_RNA)
where:
Base-Base interactions energy: -388.053
where: short stacking energy: -149.441
Base-Backbone interact. energy: -0.000
local terms energy: -157.314466
where:
bonds (distance) C4'-P energy: -25.704
bonds (distance) P-C4' energy: -24.346
flat angles C4'-P-C4' energy: -30.782
flat angles P-C4'-P energy: -25.528
tors. eta vs tors. theta energy: -50.954
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -535.010956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.010956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.194902 (E_RNA)
where:
Base-Base interactions energy: -375.726
where: short stacking energy: -148.700
Base-Backbone interact. energy: -0.001
local terms energy: -159.467944
where:
bonds (distance) C4'-P energy: -26.893
bonds (distance) P-C4' energy: -28.947
flat angles C4'-P-C4' energy: -31.755
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -47.288
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -513.595168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.595168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.971111 (E_RNA)
where:
Base-Base interactions energy: -361.034
where: short stacking energy: -137.853
Base-Backbone interact. energy: -0.001
local terms energy: -152.936907
where:
bonds (distance) C4'-P energy: -28.857
bonds (distance) P-C4' energy: -26.013
flat angles C4'-P-C4' energy: -29.292
flat angles P-C4'-P energy: -21.155
tors. eta vs tors. theta energy: -47.620
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: 1
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -512.712253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.712253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.909029 (E_RNA)
where:
Base-Base interactions energy: -362.614
where: short stacking energy: -139.048
Base-Backbone interact. energy: -0.007
local terms energy: -151.550921
where:
bonds (distance) C4'-P energy: -23.749
bonds (distance) P-C4' energy: -30.323
flat angles C4'-P-C4' energy: -30.196
flat angles P-C4'-P energy: -20.203
tors. eta vs tors. theta energy: -47.080
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -506.482583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.482583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.961205 (E_RNA)
where:
Base-Base interactions energy: -360.970
where: short stacking energy: -139.325
Base-Backbone interact. energy: -0.589
local terms energy: -145.402955
where:
bonds (distance) C4'-P energy: -27.700
bonds (distance) P-C4' energy: -25.368
flat angles C4'-P-C4' energy: -25.983
flat angles P-C4'-P energy: -20.709
tors. eta vs tors. theta energy: -45.643
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: 5
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -490.319623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.319623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.720148 (E_RNA)
where:
Base-Base interactions energy: -351.549
where: short stacking energy: -141.599
Base-Backbone interact. energy: -0.854
local terms energy: -138.317485
where:
bonds (distance) C4'-P energy: -22.811
bonds (distance) P-C4' energy: -23.144
flat angles C4'-P-C4' energy: -24.804
flat angles P-C4'-P energy: -21.105
tors. eta vs tors. theta energy: -46.453
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: 3
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -487.018902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.018902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.216251 (E_RNA)
where:
Base-Base interactions energy: -357.783
where: short stacking energy: -135.167
Base-Backbone interact. energy: -0.024
local terms energy: -129.409515
where:
bonds (distance) C4'-P energy: -21.717
bonds (distance) P-C4' energy: -22.163
flat angles C4'-P-C4' energy: -22.615
flat angles P-C4'-P energy: -21.267
tors. eta vs tors. theta energy: -41.647
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: 9
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -470.368749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.368749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.606070 (E_RNA)
where:
Base-Base interactions energy: -347.304
where: short stacking energy: -134.076
Base-Backbone interact. energy: -0.047
local terms energy: -123.295199
where:
bonds (distance) C4'-P energy: -23.898
bonds (distance) P-C4' energy: -18.869
flat angles C4'-P-C4' energy: -22.023
flat angles P-C4'-P energy: -15.528
tors. eta vs tors. theta energy: -42.977
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -468.180670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.180670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.546685 (E_RNA)
where:
Base-Base interactions energy: -344.778
where: short stacking energy: -131.876
Base-Backbone interact. energy: -0.010
local terms energy: -123.758748
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -14.027
flat angles C4'-P-C4' energy: -25.088
flat angles P-C4'-P energy: -17.631
tors. eta vs tors. theta energy: -41.479
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: 7
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -550.483664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.483664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.935788 (E_RNA)
where:
Base-Base interactions energy: -389.947
where: short stacking energy: -152.945
Base-Backbone interact. energy: -0.159
local terms energy: -160.829494
where:
bonds (distance) C4'-P energy: -26.773
bonds (distance) P-C4' energy: -29.384
flat angles C4'-P-C4' energy: -31.096
flat angles P-C4'-P energy: -23.285
tors. eta vs tors. theta energy: -50.291
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -548.895468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.895468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.991188 (E_RNA)
where:
Base-Base interactions energy: -390.668
where: short stacking energy: -154.147
Base-Backbone interact. energy: -0.001
local terms energy: -158.321851
where:
bonds (distance) C4'-P energy: -24.463
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -35.535
flat angles P-C4'-P energy: -21.205
tors. eta vs tors. theta energy: -49.572
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: 10
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -534.080536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.080536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.181600 (E_RNA)
where:
Base-Base interactions energy: -369.092
where: short stacking energy: -138.525
Base-Backbone interact. energy: -0.052
local terms energy: -165.037586
where:
bonds (distance) C4'-P energy: -28.928
bonds (distance) P-C4' energy: -29.603
flat angles C4'-P-C4' energy: -31.673
flat angles P-C4'-P energy: -25.304
tors. eta vs tors. theta energy: -49.530
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -514.796897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.796897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.383248 (E_RNA)
where:
Base-Base interactions energy: -364.414
where: short stacking energy: -140.651
Base-Backbone interact. energy: -0.000
local terms energy: -154.853782
where:
bonds (distance) C4'-P energy: -27.372
bonds (distance) P-C4' energy: -26.825
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -21.526
tors. eta vs tors. theta energy: -46.822
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.885 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -504.313048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.313048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.663143 (E_RNA)
where:
Base-Base interactions energy: -369.909
where: short stacking energy: -140.955
Base-Backbone interact. energy: 0.437
local terms energy: -135.191225
where:
bonds (distance) C4'-P energy: -23.918
bonds (distance) P-C4' energy: -24.043
flat angles C4'-P-C4' energy: -25.182
flat angles P-C4'-P energy: -16.968
tors. eta vs tors. theta energy: -45.082
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -507.242467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.242467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.410844 (E_RNA)
where:
Base-Base interactions energy: -367.898
where: short stacking energy: -142.297
Base-Backbone interact. energy: -0.042
local terms energy: -139.470804
where:
bonds (distance) C4'-P energy: -16.725
bonds (distance) P-C4' energy: -28.630
flat angles C4'-P-C4' energy: -25.456
flat angles P-C4'-P energy: -21.701
tors. eta vs tors. theta energy: -46.959
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -508.093286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.093286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.401319 (E_RNA)
where:
Base-Base interactions energy: -352.981
where: short stacking energy: -125.601
Base-Backbone interact. energy: -0.006
local terms energy: -155.470342
where:
bonds (distance) C4'-P energy: -24.900
bonds (distance) P-C4' energy: -28.361
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -24.026
tors. eta vs tors. theta energy: -46.604
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -470.980252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.980252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.514190 (E_RNA)
where:
Base-Base interactions energy: -333.690
where: short stacking energy: -122.411
Base-Backbone interact. energy: 0.576
local terms energy: -138.400138
where:
bonds (distance) C4'-P energy: -23.753
bonds (distance) P-C4' energy: -28.534
flat angles C4'-P-C4' energy: -29.779
flat angles P-C4'-P energy: -21.217
tors. eta vs tors. theta energy: -35.119
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -485.916586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.916586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.673659 (E_RNA)
where:
Base-Base interactions energy: -338.824
where: short stacking energy: -130.452
Base-Backbone interact. energy: -0.004
local terms energy: -147.845774
where:
bonds (distance) C4'-P energy: -27.799
bonds (distance) P-C4' energy: -25.587
flat angles C4'-P-C4' energy: -27.986
flat angles P-C4'-P energy: -22.217
tors. eta vs tors. theta energy: -44.256
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: 10, replica: 4
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -481.468015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.468015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.710681 (E_RNA)
where:
Base-Base interactions energy: -354.612
where: short stacking energy: -141.487
Base-Backbone interact. energy: -0.039
local terms energy: -130.247129
where:
bonds (distance) C4'-P energy: -22.860
bonds (distance) P-C4' energy: -15.786
flat angles C4'-P-C4' energy: -33.113
flat angles P-C4'-P energy: -14.458
tors. eta vs tors. theta energy: -44.029
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.187 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -544.135263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.135263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.262046 (E_RNA)
where:
Base-Base interactions energy: -388.449
where: short stacking energy: -149.612
Base-Backbone interact. energy: -0.001
local terms energy: -155.811636
where:
bonds (distance) C4'-P energy: -28.735
bonds (distance) P-C4' energy: -26.109
flat angles C4'-P-C4' energy: -30.293
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -46.294
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: 370
Temperature: 0.950000
Total energy: -541.936206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.936206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.663374 (E_RNA)
where:
Base-Base interactions energy: -392.400
where: short stacking energy: -156.109
Base-Backbone interact. energy: -0.053
local terms energy: -150.210409
where:
bonds (distance) C4'-P energy: -22.593
bonds (distance) P-C4' energy: -25.271
flat angles C4'-P-C4' energy: -31.736
flat angles P-C4'-P energy: -20.179
tors. eta vs tors. theta energy: -50.432
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -530.534706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.534706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.873984 (E_RNA)
where:
Base-Base interactions energy: -369.662
where: short stacking energy: -144.920
Base-Backbone interact. energy: -0.003
local terms energy: -161.308262
where:
bonds (distance) C4'-P energy: -27.227
bonds (distance) P-C4' energy: -26.460
flat angles C4'-P-C4' energy: -35.627
flat angles P-C4'-P energy: -25.250
tors. eta vs tors. theta energy: -46.745
Dist. restrs. and SS energy: 0.339 (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: 10
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -521.737270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.737270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.972336 (E_RNA)
where:
Base-Base interactions energy: -374.121
where: short stacking energy: -142.201
Base-Backbone interact. energy: -0.001
local terms energy: -147.850556
where:
bonds (distance) C4'-P energy: -24.235
bonds (distance) P-C4' energy: -22.768
flat angles C4'-P-C4' energy: -32.595
flat angles P-C4'-P energy: -21.467
tors. eta vs tors. theta energy: -46.786
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -513.606006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.606006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.073596 (E_RNA)
where:
Base-Base interactions energy: -364.018
where: short stacking energy: -143.286
Base-Backbone interact. energy: -0.186
local terms energy: -150.166040
where:
bonds (distance) C4'-P energy: -20.402
bonds (distance) P-C4' energy: -28.241
flat angles C4'-P-C4' energy: -29.864
flat angles P-C4'-P energy: -24.496
tors. eta vs tors. theta energy: -47.163
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -507.747123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.747123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.226863 (E_RNA)
where:
Base-Base interactions energy: -361.272
where: short stacking energy: -138.357
Base-Backbone interact. energy: -0.002
local terms energy: -147.539103
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -24.126
flat angles C4'-P-C4' energy: -28.337
flat angles P-C4'-P energy: -21.062
tors. eta vs tors. theta energy: -48.276
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -509.228041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.228041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.614234 (E_RNA)
where:
Base-Base interactions energy: -368.899
where: short stacking energy: -142.647
Base-Backbone interact. energy: -0.022
local terms energy: -140.694073
where:
bonds (distance) C4'-P energy: -19.287
bonds (distance) P-C4' energy: -25.597
flat angles C4'-P-C4' energy: -31.584
flat angles P-C4'-P energy: -18.609
tors. eta vs tors. theta energy: -45.617
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: 9
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -487.404892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.404892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.136671 (E_RNA)
where:
Base-Base interactions energy: -348.136
where: short stacking energy: -140.823
Base-Backbone interact. energy: 1.223
local terms energy: -141.224075
where:
bonds (distance) C4'-P energy: -23.785
bonds (distance) P-C4' energy: -29.700
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -20.773
tors. eta vs tors. theta energy: -40.272
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -477.373513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.373513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.986506 (E_RNA)
where:
Base-Base interactions energy: -337.011
where: short stacking energy: -119.897
Base-Backbone interact. energy: -0.187
local terms energy: -140.788917
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -22.769
flat angles C4'-P-C4' energy: -24.657
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -44.017
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -477.695429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.695429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.168140 (E_RNA)
where:
Base-Base interactions energy: -342.767
where: short stacking energy: -137.037
Base-Backbone interact. energy: -0.008
local terms energy: -135.393144
where:
bonds (distance) C4'-P energy: -25.416
bonds (distance) P-C4' energy: -23.124
flat angles C4'-P-C4' energy: -23.951
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -40.753
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: 1, replica: 8
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -545.020579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.020579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.352627 (E_RNA)
where:
Base-Base interactions energy: -381.119
where: short stacking energy: -142.891
Base-Backbone interact. energy: -0.043
local terms energy: -164.190154
where:
bonds (distance) C4'-P energy: -29.335
bonds (distance) P-C4' energy: -31.918
flat angles C4'-P-C4' energy: -34.979
flat angles P-C4'-P energy: -18.971
tors. eta vs tors. theta energy: -48.987
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -539.899627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.899627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.728946 (E_RNA)
where:
Base-Base interactions energy: -375.141
where: short stacking energy: -145.623
Base-Backbone interact. energy: -0.004
local terms energy: -165.583940
where:
bonds (distance) C4'-P energy: -30.853
bonds (distance) P-C4' energy: -27.641
flat angles C4'-P-C4' energy: -34.429
flat angles P-C4'-P energy: -23.400
tors. eta vs tors. theta energy: -49.261
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -530.638046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.638046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.041663 (E_RNA)
where:
Base-Base interactions energy: -373.684
where: short stacking energy: -143.207
Base-Backbone interact. energy: -0.001
local terms energy: -157.356947
where:
bonds (distance) C4'-P energy: -27.754
bonds (distance) P-C4' energy: -28.376
flat angles C4'-P-C4' energy: -30.843
flat angles P-C4'-P energy: -24.146
tors. eta vs tors. theta energy: -46.238
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -520.430285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.430285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.936985 (E_RNA)
where:
Base-Base interactions energy: -374.388
where: short stacking energy: -145.232
Base-Backbone interact. energy: -0.014
local terms energy: -146.535909
where:
bonds (distance) C4'-P energy: -30.123
bonds (distance) P-C4' energy: -17.004
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -47.847
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: 5, replica: 1
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -507.378862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.378862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.959308 (E_RNA)
where:
Base-Base interactions energy: -372.766
where: short stacking energy: -151.228
Base-Backbone interact. energy: -0.157
local terms energy: -135.036946
where:
bonds (distance) C4'-P energy: -22.923
bonds (distance) P-C4' energy: -14.880
flat angles C4'-P-C4' energy: -26.806
flat angles P-C4'-P energy: -23.637
tors. eta vs tors. theta energy: -46.790
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -514.928214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.928214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.315046 (E_RNA)
where:
Base-Base interactions energy: -370.828
where: short stacking energy: -146.833
Base-Backbone interact. energy: -0.012
local terms energy: -144.474714
where:
bonds (distance) C4'-P energy: -21.448
bonds (distance) P-C4' energy: -27.379
flat angles C4'-P-C4' energy: -27.790
flat angles P-C4'-P energy: -18.080
tors. eta vs tors. theta energy: -49.778
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -495.997673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.997673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.286448 (E_RNA)
where:
Base-Base interactions energy: -348.878
where: short stacking energy: -130.781
Base-Backbone interact. energy: -0.003
local terms energy: -147.405844
where:
bonds (distance) C4'-P energy: -31.114
bonds (distance) P-C4' energy: -26.556
flat angles C4'-P-C4' energy: -28.575
flat angles P-C4'-P energy: -19.675
tors. eta vs tors. theta energy: -41.486
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -498.376195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.376195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.479115 (E_RNA)
where:
Base-Base interactions energy: -349.899
where: short stacking energy: -140.226
Base-Backbone interact. energy: -0.025
local terms energy: -148.555044
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -29.531
flat angles C4'-P-C4' energy: -28.831
flat angles P-C4'-P energy: -18.894
tors. eta vs tors. theta energy: -46.116
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -470.402462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.402462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.893103 (E_RNA)
where:
Base-Base interactions energy: -343.511
where: short stacking energy: -124.190
Base-Backbone interact. energy: -0.063
local terms energy: -129.375865
where:
bonds (distance) C4'-P energy: -19.744
bonds (distance) P-C4' energy: -26.165
flat angles C4'-P-C4' energy: -24.231
flat angles P-C4'-P energy: -19.513
tors. eta vs tors. theta energy: -39.723
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.057 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -462.381387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.381387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.572324 (E_RNA)
where:
Base-Base interactions energy: -338.119
where: short stacking energy: -131.982
Base-Backbone interact. energy: -0.009
local terms energy: -126.574939
where:
bonds (distance) C4'-P energy: -17.195
bonds (distance) P-C4' energy: -23.126
flat angles C4'-P-C4' energy: -25.909
flat angles P-C4'-P energy: -18.455
tors. eta vs tors. theta energy: -41.891
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -542.174547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.174547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.262534 (E_RNA)
where:
Base-Base interactions energy: -382.361
where: short stacking energy: -146.309
Base-Backbone interact. energy: -0.010
local terms energy: -159.891163
where:
bonds (distance) C4'-P energy: -25.577
bonds (distance) P-C4' energy: -27.709
flat angles C4'-P-C4' energy: -34.636
flat angles P-C4'-P energy: -23.851
tors. eta vs tors. theta energy: -48.118
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -543.918228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.918228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.157337 (E_RNA)
where:
Base-Base interactions energy: -380.682
where: short stacking energy: -147.525
Base-Backbone interact. energy: -0.026
local terms energy: -163.449967
where:
bonds (distance) C4'-P energy: -30.180
bonds (distance) P-C4' energy: -27.388
flat angles C4'-P-C4' energy: -31.710
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -50.996
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -534.509218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.509218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.965759 (E_RNA)
where:
Base-Base interactions energy: -375.309
where: short stacking energy: -144.644
Base-Backbone interact. energy: -0.006
local terms energy: -162.137621
where:
bonds (distance) C4'-P energy: -24.954
bonds (distance) P-C4' energy: -31.133
flat angles C4'-P-C4' energy: -32.246
flat angles P-C4'-P energy: -26.319
tors. eta vs tors. theta energy: -47.485
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -520.919032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.919032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.364931 (E_RNA)
where:
Base-Base interactions energy: -371.817
where: short stacking energy: -136.270
Base-Backbone interact. energy: -0.002
local terms energy: -149.546160
where:
bonds (distance) C4'-P energy: -30.929
bonds (distance) P-C4' energy: -24.230
flat angles C4'-P-C4' energy: -30.540
flat angles P-C4'-P energy: -19.072
tors. eta vs tors. theta energy: -44.775
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -517.654497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.654497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.761880 (E_RNA)
where:
Base-Base interactions energy: -363.639
where: short stacking energy: -137.231
Base-Backbone interact. energy: 1.631
local terms energy: -155.753554
where:
bonds (distance) C4'-P energy: -30.346
bonds (distance) P-C4' energy: -26.301
flat angles C4'-P-C4' energy: -32.369
flat angles P-C4'-P energy: -21.767
tors. eta vs tors. theta energy: -44.970
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: 1
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -503.388583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.388583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.984464 (E_RNA)
where:
Base-Base interactions energy: -354.938
where: short stacking energy: -126.965
Base-Backbone interact. energy: -0.109
local terms energy: -148.937862
where:
bonds (distance) C4'-P energy: -26.740
bonds (distance) P-C4' energy: -27.565
flat angles C4'-P-C4' energy: -32.518
flat angles P-C4'-P energy: -17.774
tors. eta vs tors. theta energy: -44.341
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -503.165874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.165874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.360391 (E_RNA)
where:
Base-Base interactions energy: -359.231
where: short stacking energy: -137.394
Base-Backbone interact. energy: -0.398
local terms energy: -143.731269
where:
bonds (distance) C4'-P energy: -21.133
bonds (distance) P-C4' energy: -26.104
flat angles C4'-P-C4' energy: -30.850
flat angles P-C4'-P energy: -22.488
tors. eta vs tors. theta energy: -43.156
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: 2
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -506.023904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.023904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.340877 (E_RNA)
where:
Base-Base interactions energy: -360.154
where: short stacking energy: -136.857
Base-Backbone interact. energy: -0.004
local terms energy: -146.183391
where:
bonds (distance) C4'-P energy: -23.471
bonds (distance) P-C4' energy: -26.576
flat angles C4'-P-C4' energy: -28.184
flat angles P-C4'-P energy: -21.591
tors. eta vs tors. theta energy: -46.362
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: 9
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -488.147982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.147982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.479138 (E_RNA)
where:
Base-Base interactions energy: -358.714
where: short stacking energy: -135.281
Base-Backbone interact. energy: -0.182
local terms energy: -129.583112
where:
bonds (distance) C4'-P energy: -23.404
bonds (distance) P-C4' energy: -15.022
flat angles C4'-P-C4' energy: -26.816
flat angles P-C4'-P energy: -21.727
tors. eta vs tors. theta energy: -42.613
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: 3
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -446.210459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.210459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.768029 (E_RNA)
where:
Base-Base interactions energy: -323.643
where: short stacking energy: -122.769
Base-Backbone interact. energy: -0.476
local terms energy: -123.648273
where:
bonds (distance) C4'-P energy: -21.479
bonds (distance) P-C4' energy: -19.148
flat angles C4'-P-C4' energy: -25.158
flat angles P-C4'-P energy: -20.095
tors. eta vs tors. theta energy: -37.768
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -547.277435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.277435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.627238 (E_RNA)
where:
Base-Base interactions energy: -381.802
where: short stacking energy: -147.239
Base-Backbone interact. energy: -1.029
local terms energy: -164.795584
where:
bonds (distance) C4'-P energy: -28.976
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -34.422
flat angles P-C4'-P energy: -23.203
tors. eta vs tors. theta energy: -47.683
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -530.764498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.764498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.580068 (E_RNA)
where:
Base-Base interactions energy: -373.125
where: short stacking energy: -151.070
Base-Backbone interact. energy: -0.022
local terms energy: -158.433182
where:
bonds (distance) C4'-P energy: -26.360
bonds (distance) P-C4' energy: -25.531
flat angles C4'-P-C4' energy: -36.105
flat angles P-C4'-P energy: -21.921
tors. eta vs tors. theta energy: -48.516
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: 3, replica: 6
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -532.958694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.958694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.854454 (E_RNA)
where:
Base-Base interactions energy: -372.693
where: short stacking energy: -148.502
Base-Backbone interact. energy: -0.055
local terms energy: -161.106914
where:
bonds (distance) C4'-P energy: -26.209
bonds (distance) P-C4' energy: -26.564
flat angles C4'-P-C4' energy: -32.249
flat angles P-C4'-P energy: -27.546
tors. eta vs tors. theta energy: -48.538
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: 4, replica: 5
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -528.224914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.224914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.405464 (E_RNA)
where:
Base-Base interactions energy: -374.405
where: short stacking energy: -144.716
Base-Backbone interact. energy: -0.016
local terms energy: -153.984713
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -24.547
flat angles C4'-P-C4' energy: -34.312
flat angles P-C4'-P energy: -21.378
tors. eta vs tors. theta energy: -46.905
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: 5, replica: 10
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -503.900628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.900628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.438062 (E_RNA)
where:
Base-Base interactions energy: -350.444
where: short stacking energy: -138.615
Base-Backbone interact. energy: -0.001
local terms energy: -153.993031
where:
bonds (distance) C4'-P energy: -24.012
bonds (distance) P-C4' energy: -31.919
flat angles C4'-P-C4' energy: -29.379
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -46.459
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: 6, replica: 1
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -506.051108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.051108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.673543 (E_RNA)
where:
Base-Base interactions energy: -366.037
where: short stacking energy: -145.186
Base-Backbone interact. energy: -0.200
local terms energy: -140.436567
where:
bonds (distance) C4'-P energy: -24.757
bonds (distance) P-C4' energy: -23.008
flat angles C4'-P-C4' energy: -28.663
flat angles P-C4'-P energy: -17.924
tors. eta vs tors. theta energy: -46.084
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -495.852998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.852998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.427337 (E_RNA)
where:
Base-Base interactions energy: -358.992
where: short stacking energy: -141.029
Base-Backbone interact. energy: -0.579
local terms energy: -138.300199
where:
bonds (distance) C4'-P energy: -19.639
bonds (distance) P-C4' energy: -27.127
flat angles C4'-P-C4' energy: -29.645
flat angles P-C4'-P energy: -15.907
tors. eta vs tors. theta energy: -45.982
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -506.807840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.807840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.091932 (E_RNA)
where:
Base-Base interactions energy: -362.540
where: short stacking energy: -141.325
Base-Backbone interact. energy: -0.794
local terms energy: -143.758155
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -19.201
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -22.213
tors. eta vs tors. theta energy: -46.331
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: 9, replica: 9
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -483.976829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.976829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.684633 (E_RNA)
where:
Base-Base interactions energy: -357.759
where: short stacking energy: -141.142
Base-Backbone interact. energy: -0.003
local terms energy: -126.922726
where:
bonds (distance) C4'-P energy: -26.413
bonds (distance) P-C4' energy: -12.061
flat angles C4'-P-C4' energy: -27.589
flat angles P-C4'-P energy: -17.835
tors. eta vs tors. theta energy: -43.025
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: 10, replica: 3
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -453.161681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.161681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.533133 (E_RNA)
where:
Base-Base interactions energy: -329.574
where: short stacking energy: -114.183
Base-Backbone interact. energy: -0.123
local terms energy: -126.836995
where:
bonds (distance) C4'-P energy: -29.096
bonds (distance) P-C4' energy: -23.168
flat angles C4'-P-C4' energy: -21.886
flat angles P-C4'-P energy: -17.824
tors. eta vs tors. theta energy: -34.864
Dist. restrs. and SS energy: 3.371 (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: 8
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -550.540214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.540214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.216215 (E_RNA)
where:
Base-Base interactions energy: -378.681
where: short stacking energy: -150.550
Base-Backbone interact. energy: -0.122
local terms energy: -172.412964
where:
bonds (distance) C4'-P energy: -25.703
bonds (distance) P-C4' energy: -32.304
flat angles C4'-P-C4' energy: -33.906
flat angles P-C4'-P energy: -30.829
tors. eta vs tors. theta energy: -49.671
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: 2, replica: 7
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -542.428752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.428752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.487614 (E_RNA)
where:
Base-Base interactions energy: -386.724
where: short stacking energy: -151.665
Base-Backbone interact. energy: -0.161
local terms energy: -155.601854
where:
bonds (distance) C4'-P energy: -25.837
bonds (distance) P-C4' energy: -27.124
flat angles C4'-P-C4' energy: -31.153
flat angles P-C4'-P energy: -26.369
tors. eta vs tors. theta energy: -45.119
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: 5
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -532.489110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.489110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.803207 (E_RNA)
where:
Base-Base interactions energy: -374.177
where: short stacking energy: -145.644
Base-Backbone interact. energy: -0.003
local terms energy: -158.623412
where:
bonds (distance) C4'-P energy: -28.973
bonds (distance) P-C4' energy: -27.425
flat angles C4'-P-C4' energy: -28.094
flat angles P-C4'-P energy: -24.580
tors. eta vs tors. theta energy: -49.551
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: 374
Temperature: 1.050000
Total energy: -527.941552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.941552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.613617 (E_RNA)
where:
Base-Base interactions energy: -370.024
where: short stacking energy: -144.037
Base-Backbone interact. energy: -0.001
local terms energy: -158.589097
where:
bonds (distance) C4'-P energy: -27.430
bonds (distance) P-C4' energy: -28.227
flat angles C4'-P-C4' energy: -35.254
flat angles P-C4'-P energy: -24.704
tors. eta vs tors. theta energy: -42.974
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: 5, replica: 1
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -510.805507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.805507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.304726 (E_RNA)
where:
Base-Base interactions energy: -358.099
where: short stacking energy: -139.232
Base-Backbone interact. energy: -0.066
local terms energy: -153.139632
where:
bonds (distance) C4'-P energy: -27.278
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -27.713
flat angles P-C4'-P energy: -26.115
tors. eta vs tors. theta energy: -44.729
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: 6, replica: 10
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -492.677360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.677360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.504342 (E_RNA)
where:
Base-Base interactions energy: -345.703
where: short stacking energy: -137.591
Base-Backbone interact. energy: -0.010
local terms energy: -147.792238
where:
bonds (distance) C4'-P energy: -23.453
bonds (distance) P-C4' energy: -28.526
flat angles C4'-P-C4' energy: -29.430
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -44.272
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: 7, replica: 4
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -504.185557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.185557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.384554 (E_RNA)
where:
Base-Base interactions energy: -365.852
where: short stacking energy: -133.865
Base-Backbone interact. energy: 0.899
local terms energy: -139.431023
where:
bonds (distance) C4'-P energy: -21.917
bonds (distance) P-C4' energy: -26.515
flat angles C4'-P-C4' energy: -30.413
flat angles P-C4'-P energy: -16.648
tors. eta vs tors. theta energy: -43.939
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: 2
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -508.873730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.873730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.998958 (E_RNA)
where:
Base-Base interactions energy: -365.366
where: short stacking energy: -138.975
Base-Backbone interact. energy: -0.027
local terms energy: -143.605370
where:
bonds (distance) C4'-P energy: -26.677
bonds (distance) P-C4' energy: -16.364
flat angles C4'-P-C4' energy: -30.349
flat angles P-C4'-P energy: -22.490
tors. eta vs tors. theta energy: -47.726
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: 9, replica: 9
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -495.899246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.899246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.231122 (E_RNA)
where:
Base-Base interactions energy: -362.782
where: short stacking energy: -134.525
Base-Backbone interact. energy: -0.002
local terms energy: -134.057315
where:
bonds (distance) C4'-P energy: -22.516
bonds (distance) P-C4' energy: -20.980
flat angles C4'-P-C4' energy: -26.295
flat angles P-C4'-P energy: -19.631
tors. eta vs tors. theta energy: -44.636
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -469.117041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.117041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.157981 (E_RNA)
where:
Base-Base interactions energy: -334.222
where: short stacking energy: -123.087
Base-Backbone interact. energy: -0.343
local terms energy: -134.592264
where:
bonds (distance) C4'-P energy: -28.205
bonds (distance) P-C4' energy: -24.561
flat angles C4'-P-C4' energy: -20.734
flat angles P-C4'-P energy: -17.663
tors. eta vs tors. theta energy: -43.429
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: 1, replica: 8
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -546.560533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.560533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.650505 (E_RNA)
where:
Base-Base interactions energy: -387.631
where: short stacking energy: -149.721
Base-Backbone interact. energy: -0.001
local terms energy: -159.018363
where:
bonds (distance) C4'-P energy: -26.401
bonds (distance) P-C4' energy: -29.297
flat angles C4'-P-C4' energy: -32.877
flat angles P-C4'-P energy: -23.536
tors. eta vs tors. theta energy: -46.907
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: 5
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -539.886186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.886186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.821984 (E_RNA)
where:
Base-Base interactions energy: -382.068
where: short stacking energy: -150.241
Base-Backbone interact. energy: -0.034
local terms energy: -159.322125
where:
bonds (distance) C4'-P energy: -28.258
bonds (distance) P-C4' energy: -30.342
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -20.772
tors. eta vs tors. theta energy: -47.683
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -531.522456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.522456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.767643 (E_RNA)
where:
Base-Base interactions energy: -375.581
where: short stacking energy: -149.467
Base-Backbone interact. energy: -0.061
local terms energy: -156.126024
where:
bonds (distance) C4'-P energy: -28.470
bonds (distance) P-C4' energy: -25.708
flat angles C4'-P-C4' energy: -30.582
flat angles P-C4'-P energy: -23.053
tors. eta vs tors. theta energy: -48.313
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: 4, replica: 1
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -529.190002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.190002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.441393 (E_RNA)
where:
Base-Base interactions energy: -378.392
where: short stacking energy: -148.778
Base-Backbone interact. energy: 0.167
local terms energy: -151.473217
where:
bonds (distance) C4'-P energy: -24.256
bonds (distance) P-C4' energy: -23.991
flat angles C4'-P-C4' energy: -30.997
flat angles P-C4'-P energy: -23.840
tors. eta vs tors. theta energy: -48.389
Dist. restrs. and SS energy: 0.251 (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: 6
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -509.246220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.246220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.416991 (E_RNA)
where:
Base-Base interactions energy: -365.168
where: short stacking energy: -146.116
Base-Backbone interact. energy: -0.270
local terms energy: -143.979275
where:
bonds (distance) C4'-P energy: -24.820
bonds (distance) P-C4' energy: -24.731
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -17.974
tors. eta vs tors. theta energy: -47.032
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: 6, replica: 4
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -512.603188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.603188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.642046 (E_RNA)
where:
Base-Base interactions energy: -371.318
where: short stacking energy: -137.753
Base-Backbone interact. energy: -0.003
local terms energy: -141.321463
where:
bonds (distance) C4'-P energy: -20.046
bonds (distance) P-C4' energy: -26.752
flat angles C4'-P-C4' energy: -26.841
flat angles P-C4'-P energy: -22.177
tors. eta vs tors. theta energy: -45.505
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: 10
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -478.270039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.270039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.667870 (E_RNA)
where:
Base-Base interactions energy: -342.141
where: short stacking energy: -131.774
Base-Backbone interact. energy: -0.315
local terms energy: -136.212253
where:
bonds (distance) C4'-P energy: -23.353
bonds (distance) P-C4' energy: -22.291
flat angles C4'-P-C4' energy: -28.616
flat angles P-C4'-P energy: -19.727
tors. eta vs tors. theta energy: -42.226
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -489.829977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.829977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.318884 (E_RNA)
where:
Base-Base interactions energy: -358.324
where: short stacking energy: -137.263
Base-Backbone interact. energy: -0.002
local terms energy: -132.075599
where:
bonds (distance) C4'-P energy: -27.999
bonds (distance) P-C4' energy: -19.375
flat angles C4'-P-C4' energy: -26.776
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -45.035
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -499.463815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.463815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.277762 (E_RNA)
where:
Base-Base interactions energy: -359.982
where: short stacking energy: -142.282
Base-Backbone interact. energy: -0.002
local terms energy: -140.293368
where:
bonds (distance) C4'-P energy: -26.019
bonds (distance) P-C4' energy: -24.303
flat angles C4'-P-C4' energy: -26.083
flat angles P-C4'-P energy: -16.219
tors. eta vs tors. theta energy: -47.668
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: 10, replica: 3
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -463.079217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.079217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.381532 (E_RNA)
where:
Base-Base interactions energy: -343.325
where: short stacking energy: -136.785
Base-Backbone interact. energy: -0.006
local terms energy: -120.122651
where:
bonds (distance) C4'-P energy: -19.458
bonds (distance) P-C4' energy: -18.478
flat angles C4'-P-C4' energy: -23.477
flat angles P-C4'-P energy: -18.220
tors. eta vs tors. theta energy: -40.490
Dist. restrs. and SS energy: 0.302 (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: 8
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -539.188114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.188114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.516135 (E_RNA)
where:
Base-Base interactions energy: -377.414
where: short stacking energy: -148.598
Base-Backbone interact. energy: -0.007
local terms energy: -162.095500
where:
bonds (distance) C4'-P energy: -31.075
bonds (distance) P-C4' energy: -31.418
flat angles C4'-P-C4' energy: -30.287
flat angles P-C4'-P energy: -22.425
tors. eta vs tors. theta energy: -46.891
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -541.544250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.544250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.900722 (E_RNA)
where:
Base-Base interactions energy: -384.747
where: short stacking energy: -156.289
Base-Backbone interact. energy: -0.007
local terms energy: -157.147004
where:
bonds (distance) C4'-P energy: -26.254
bonds (distance) P-C4' energy: -28.792
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -22.638
tors. eta vs tors. theta energy: -48.493
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: 7
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -529.887627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.887627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.150772 (E_RNA)
where:
Base-Base interactions energy: -383.203
where: short stacking energy: -151.193
Base-Backbone interact. energy: -0.031
local terms energy: -146.916933
where:
bonds (distance) C4'-P energy: -17.491
bonds (distance) P-C4' energy: -27.034
flat angles C4'-P-C4' energy: -30.009
flat angles P-C4'-P energy: -24.809
tors. eta vs tors. theta energy: -47.574
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -526.098635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.098635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.472240 (E_RNA)
where:
Base-Base interactions energy: -380.015
where: short stacking energy: -138.270
Base-Backbone interact. energy: -0.007
local terms energy: -146.449605
where:
bonds (distance) C4'-P energy: -25.361
bonds (distance) P-C4' energy: -25.692
flat angles C4'-P-C4' energy: -26.935
flat angles P-C4'-P energy: -21.648
tors. eta vs tors. theta energy: -46.813
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -517.673308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.673308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.209481 (E_RNA)
where:
Base-Base interactions energy: -374.810
where: short stacking energy: -144.448
Base-Backbone interact. energy: -0.009
local terms energy: -143.390186
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -26.097
flat angles C4'-P-C4' energy: -25.033
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -41.342
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: 6, replica: 6
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -505.804428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.804428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.916709 (E_RNA)
where:
Base-Base interactions energy: -373.979
where: short stacking energy: -146.125
Base-Backbone interact. energy: -0.070
local terms energy: -132.298169
where:
bonds (distance) C4'-P energy: -24.343
bonds (distance) P-C4' energy: -17.094
flat angles C4'-P-C4' energy: -29.735
flat angles P-C4'-P energy: -16.139
tors. eta vs tors. theta energy: -44.987
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -481.608284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.608284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.909790 (E_RNA)
where:
Base-Base interactions energy: -342.757
where: short stacking energy: -129.993
Base-Backbone interact. energy: -0.011
local terms energy: -140.141584
where:
bonds (distance) C4'-P energy: -24.002
bonds (distance) P-C4' energy: -28.676
flat angles C4'-P-C4' energy: -24.630
flat angles P-C4'-P energy: -19.753
tors. eta vs tors. theta energy: -43.080
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -484.981753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.981753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.504307 (E_RNA)
where:
Base-Base interactions energy: -353.580
where: short stacking energy: -136.672
Base-Backbone interact. energy: -0.001
local terms energy: -131.923370
where:
bonds (distance) C4'-P energy: -21.286
bonds (distance) P-C4' energy: -20.957
flat angles C4'-P-C4' energy: -30.048
flat angles P-C4'-P energy: -18.231
tors. eta vs tors. theta energy: -41.401
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: 3
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -465.152610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.152610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.432591 (E_RNA)
where:
Base-Base interactions energy: -336.189
where: short stacking energy: -125.402
Base-Backbone interact. energy: -0.100
local terms energy: -129.143203
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -16.362
flat angles C4'-P-C4' energy: -24.341
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -41.826
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -480.834433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.834433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.669806 (E_RNA)
where:
Base-Base interactions energy: -344.293
where: short stacking energy: -132.665
Base-Backbone interact. energy: -0.133
local terms energy: -137.244448
where:
bonds (distance) C4'-P energy: -20.426
bonds (distance) P-C4' energy: -24.159
flat angles C4'-P-C4' energy: -30.582
flat angles P-C4'-P energy: -17.025
tors. eta vs tors. theta energy: -45.052
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: 1, replica: 8
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -547.451367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.451367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.326106 (E_RNA)
where:
Base-Base interactions energy: -386.512
where: short stacking energy: -154.292
Base-Backbone interact. energy: -0.020
local terms energy: -161.794008
where:
bonds (distance) C4'-P energy: -31.978
bonds (distance) P-C4' energy: -25.830
flat angles C4'-P-C4' energy: -33.827
flat angles P-C4'-P energy: -20.046
tors. eta vs tors. theta energy: -50.114
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -533.567104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.567104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.988389 (E_RNA)
where:
Base-Base interactions energy: -372.309
where: short stacking energy: -146.082
Base-Backbone interact. energy: -0.005
local terms energy: -161.673976
where:
bonds (distance) C4'-P energy: -28.002
bonds (distance) P-C4' energy: -28.519
flat angles C4'-P-C4' energy: -34.892
flat angles P-C4'-P energy: -23.064
tors. eta vs tors. theta energy: -47.197
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: 3, replica: 5
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -523.629684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.629684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.561561 (E_RNA)
where:
Base-Base interactions energy: -369.820
where: short stacking energy: -136.135
Base-Backbone interact. energy: -0.077
local terms energy: -154.815334
where:
bonds (distance) C4'-P energy: -27.191
bonds (distance) P-C4' energy: -25.500
flat angles C4'-P-C4' energy: -31.025
flat angles P-C4'-P energy: -22.638
tors. eta vs tors. theta energy: -48.461
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -530.795187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.795187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.184527 (E_RNA)
where:
Base-Base interactions energy: -368.235
where: short stacking energy: -151.086
Base-Backbone interact. energy: -0.002
local terms energy: -162.947890
where:
bonds (distance) C4'-P energy: -26.764
bonds (distance) P-C4' energy: -32.377
flat angles C4'-P-C4' energy: -31.460
flat angles P-C4'-P energy: -23.737
tors. eta vs tors. theta energy: -48.610
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: 1
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -520.507042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.507042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.711147 (E_RNA)
where:
Base-Base interactions energy: -378.075
where: short stacking energy: -145.420
Base-Backbone interact. energy: -0.004
local terms energy: -142.631657
where:
bonds (distance) C4'-P energy: -24.342
bonds (distance) P-C4' energy: -26.373
flat angles C4'-P-C4' energy: -26.865
flat angles P-C4'-P energy: -18.082
tors. eta vs tors. theta energy: -46.970
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: 6, replica: 6
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -501.351895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.351895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.830681 (E_RNA)
where:
Base-Base interactions energy: -353.169
where: short stacking energy: -139.270
Base-Backbone interact. energy: -0.012
local terms energy: -148.649801
where:
bonds (distance) C4'-P energy: -23.669
bonds (distance) P-C4' energy: -24.854
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -22.989
tors. eta vs tors. theta energy: -46.415
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: 10
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -505.041784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.041784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.578069 (E_RNA)
where:
Base-Base interactions energy: -359.004
where: short stacking energy: -135.079
Base-Backbone interact. energy: -0.001
local terms energy: -146.631936
where:
bonds (distance) C4'-P energy: -23.059
bonds (distance) P-C4' energy: -23.850
flat angles C4'-P-C4' energy: -28.094
flat angles P-C4'-P energy: -25.920
tors. eta vs tors. theta energy: -45.709
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -484.811850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.811850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.608619 (E_RNA)
where:
Base-Base interactions energy: -347.630
where: short stacking energy: -137.233
Base-Backbone interact. energy: -0.060
local terms energy: -137.918410
where:
bonds (distance) C4'-P energy: -21.017
bonds (distance) P-C4' energy: -22.475
flat angles C4'-P-C4' energy: -23.658
flat angles P-C4'-P energy: -21.963
tors. eta vs tors. theta energy: -48.804
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -475.136392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.136392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.717034 (E_RNA)
where:
Base-Base interactions energy: -344.504
where: short stacking energy: -132.353
Base-Backbone interact. energy: -0.009
local terms energy: -131.203526
where:
bonds (distance) C4'-P energy: -22.049
bonds (distance) P-C4' energy: -27.765
flat angles C4'-P-C4' energy: -27.804
flat angles P-C4'-P energy: -13.347
tors. eta vs tors. theta energy: -40.239
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -483.427147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.427147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.673679 (E_RNA)
where:
Base-Base interactions energy: -347.221
where: short stacking energy: -135.903
Base-Backbone interact. energy: -0.787
local terms energy: -135.665456
where:
bonds (distance) C4'-P energy: -20.322
bonds (distance) P-C4' energy: -25.834
flat angles C4'-P-C4' energy: -25.239
flat angles P-C4'-P energy: -17.843
tors. eta vs tors. theta energy: -46.428
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -545.905904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.905904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.604011 (E_RNA)
where:
Base-Base interactions energy: -398.473
where: short stacking energy: -158.109
Base-Backbone interact. energy: -0.002
local terms energy: -149.504746
where:
bonds (distance) C4'-P energy: -24.101
bonds (distance) P-C4' energy: -24.533
flat angles C4'-P-C4' energy: -27.608
flat angles P-C4'-P energy: -23.258
tors. eta vs tors. theta energy: -50.005
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -548.913701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.913701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.238619 (E_RNA)
where:
Base-Base interactions energy: -376.374
where: short stacking energy: -148.622
Base-Backbone interact. energy: -0.156
local terms energy: -172.708317
where:
bonds (distance) C4'-P energy: -27.373
bonds (distance) P-C4' energy: -34.962
flat angles C4'-P-C4' energy: -35.092
flat angles P-C4'-P energy: -26.129
tors. eta vs tors. theta energy: -49.152
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: 3, replica: 5
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -528.663712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.663712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.742149 (E_RNA)
where:
Base-Base interactions energy: -378.280
where: short stacking energy: -150.525
Base-Backbone interact. energy: -0.005
local terms energy: -150.457587
where:
bonds (distance) C4'-P energy: -26.270
bonds (distance) P-C4' energy: -26.152
flat angles C4'-P-C4' energy: -30.248
flat angles P-C4'-P energy: -20.964
tors. eta vs tors. theta energy: -46.823
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -535.370831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.370831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.684612 (E_RNA)
where:
Base-Base interactions energy: -372.672
where: short stacking energy: -149.677
Base-Backbone interact. energy: -0.001
local terms energy: -163.011135
where:
bonds (distance) C4'-P energy: -24.983
bonds (distance) P-C4' energy: -31.565
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -25.067
tors. eta vs tors. theta energy: -49.956
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: 5, replica: 1
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -503.605904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.605904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.066925 (E_RNA)
where:
Base-Base interactions energy: -366.451
where: short stacking energy: -141.125
Base-Backbone interact. energy: -0.015
local terms energy: -137.601817
where:
bonds (distance) C4'-P energy: -25.818
bonds (distance) P-C4' energy: -25.259
flat angles C4'-P-C4' energy: -25.617
flat angles P-C4'-P energy: -16.627
tors. eta vs tors. theta energy: -44.280
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: 378
Temperature: 1.150000
Total energy: -512.211098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.211098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.334537 (E_RNA)
where:
Base-Base interactions energy: -372.031
where: short stacking energy: -137.669
Base-Backbone interact. energy: -0.009
local terms energy: -140.294621
where:
bonds (distance) C4'-P energy: -19.164
bonds (distance) P-C4' energy: -26.719
flat angles C4'-P-C4' energy: -25.748
flat angles P-C4'-P energy: -22.992
tors. eta vs tors. theta energy: -45.672
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: 7, replica: 10
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -494.592006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.592006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.549166 (E_RNA)
where:
Base-Base interactions energy: -352.949
where: short stacking energy: -135.323
Base-Backbone interact. energy: -0.002
local terms energy: -142.598234
where:
bonds (distance) C4'-P energy: -26.954
bonds (distance) P-C4' energy: -28.309
flat angles C4'-P-C4' energy: -27.020
flat angles P-C4'-P energy: -15.005
tors. eta vs tors. theta energy: -45.310
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -485.919876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.919876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.531146 (E_RNA)
where:
Base-Base interactions energy: -357.238
where: short stacking energy: -145.130
Base-Backbone interact. energy: -0.004
local terms energy: -129.289500
where:
bonds (distance) C4'-P energy: -17.693
bonds (distance) P-C4' energy: -25.268
flat angles C4'-P-C4' energy: -28.473
flat angles P-C4'-P energy: -13.167
tors. eta vs tors. theta energy: -44.688
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: 2
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -468.131112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.131112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.074374 (E_RNA)
where:
Base-Base interactions energy: -345.857
where: short stacking energy: -128.804
Base-Backbone interact. energy: -0.787
local terms energy: -122.430519
where:
bonds (distance) C4'-P energy: -27.688
bonds (distance) P-C4' energy: -13.694
flat angles C4'-P-C4' energy: -28.253
flat angles P-C4'-P energy: -13.907
tors. eta vs tors. theta energy: -38.889
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -460.814721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.814721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.064788 (E_RNA)
where:
Base-Base interactions energy: -342.552
where: short stacking energy: -121.444
Base-Backbone interact. energy: -0.003
local terms energy: -118.510379
where:
bonds (distance) C4'-P energy: -11.168
bonds (distance) P-C4' energy: -26.140
flat angles C4'-P-C4' energy: -27.317
flat angles P-C4'-P energy: -17.719
tors. eta vs tors. theta energy: -36.166
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: 7
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -544.565553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.565553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.848878 (E_RNA)
where:
Base-Base interactions energy: -386.233
where: short stacking energy: -150.986
Base-Backbone interact. energy: -0.001
local terms energy: -159.878413
where:
bonds (distance) C4'-P energy: -25.734
bonds (distance) P-C4' energy: -29.057
flat angles C4'-P-C4' energy: -32.653
flat angles P-C4'-P energy: -25.962
tors. eta vs tors. theta energy: -46.472
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -543.407059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.407059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.815922 (E_RNA)
where:
Base-Base interactions energy: -377.650
where: short stacking energy: -150.589
Base-Backbone interact. energy: -0.171
local terms energy: -166.399106
where:
bonds (distance) C4'-P energy: -29.776
bonds (distance) P-C4' energy: -32.348
flat angles C4'-P-C4' energy: -32.139
flat angles P-C4'-P energy: -22.804
tors. eta vs tors. theta energy: -49.332
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -520.454362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.454362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.634022 (E_RNA)
where:
Base-Base interactions energy: -370.300
where: short stacking energy: -139.829
Base-Backbone interact. energy: -0.166
local terms energy: -150.167707
where:
bonds (distance) C4'-P energy: -25.797
bonds (distance) P-C4' energy: -28.566
flat angles C4'-P-C4' energy: -30.487
flat angles P-C4'-P energy: -19.722
tors. eta vs tors. theta energy: -45.596
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -520.046187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.046187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.375506 (E_RNA)
where:
Base-Base interactions energy: -376.981
where: short stacking energy: -142.991
Base-Backbone interact. energy: -0.007
local terms energy: -143.387797
where:
bonds (distance) C4'-P energy: -19.657
bonds (distance) P-C4' energy: -30.355
flat angles C4'-P-C4' energy: -29.030
flat angles P-C4'-P energy: -19.052
tors. eta vs tors. theta energy: -45.294
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -516.251327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.251327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.753879 (E_RNA)
where:
Base-Base interactions energy: -363.502
where: short stacking energy: -139.098
Base-Backbone interact. energy: 0.042
local terms energy: -154.293581
where:
bonds (distance) C4'-P energy: -21.523
bonds (distance) P-C4' energy: -28.532
flat angles C4'-P-C4' energy: -32.343
flat angles P-C4'-P energy: -23.781
tors. eta vs tors. theta energy: -48.115
Dist. restrs. and SS energy: 1.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -499.161053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.161053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.817623 (E_RNA)
where:
Base-Base interactions energy: -356.969
where: short stacking energy: -133.898
Base-Backbone interact. energy: -0.005
local terms energy: -142.846484
where:
bonds (distance) C4'-P energy: -21.003
bonds (distance) P-C4' energy: -22.840
flat angles C4'-P-C4' energy: -30.151
flat angles P-C4'-P energy: -22.033
tors. eta vs tors. theta energy: -46.819
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -495.453140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.453140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.325012 (E_RNA)
where:
Base-Base interactions energy: -349.145
where: short stacking energy: -135.638
Base-Backbone interact. energy: -0.038
local terms energy: -147.141928
where:
bonds (distance) C4'-P energy: -30.189
bonds (distance) P-C4' energy: -25.806
flat angles C4'-P-C4' energy: -28.263
flat angles P-C4'-P energy: -19.813
tors. eta vs tors. theta energy: -43.070
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -487.754668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.754668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.717191 (E_RNA)
where:
Base-Base interactions energy: -351.508
where: short stacking energy: -135.680
Base-Backbone interact. energy: -0.007
local terms energy: -137.202274
where:
bonds (distance) C4'-P energy: -26.197
bonds (distance) P-C4' energy: -22.440
flat angles C4'-P-C4' energy: -25.923
flat angles P-C4'-P energy: -16.742
tors. eta vs tors. theta energy: -45.901
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -479.308311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.308311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.004006 (E_RNA)
where:
Base-Base interactions energy: -347.721
where: short stacking energy: -135.802
Base-Backbone interact. energy: -0.004
local terms energy: -132.279021
where:
bonds (distance) C4'-P energy: -23.086
bonds (distance) P-C4' energy: -29.269
flat angles C4'-P-C4' energy: -28.058
flat angles P-C4'-P energy: -9.852
tors. eta vs tors. theta energy: -42.015
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -462.021865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.021865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.525916 (E_RNA)
where:
Base-Base interactions energy: -342.249
where: short stacking energy: -127.154
Base-Backbone interact. energy: -0.080
local terms energy: -120.197358
where:
bonds (distance) C4'-P energy: -19.405
bonds (distance) P-C4' energy: -21.208
flat angles C4'-P-C4' energy: -22.254
flat angles P-C4'-P energy: -16.981
tors. eta vs tors. theta energy: -40.350
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: 1, replica: 8
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -554.837673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.837673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.990466 (E_RNA)
where:
Base-Base interactions energy: -390.623
where: short stacking energy: -156.124
Base-Backbone interact. energy: -0.002
local terms energy: -164.570857
where:
bonds (distance) C4'-P energy: -30.851
bonds (distance) P-C4' energy: -27.046
flat angles C4'-P-C4' energy: -31.300
flat angles P-C4'-P energy: -23.629
tors. eta vs tors. theta energy: -51.744
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -538.822531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.822531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.028113 (E_RNA)
where:
Base-Base interactions energy: -380.692
where: short stacking energy: -148.833
Base-Backbone interact. energy: -0.006
local terms energy: -160.294030
where:
bonds (distance) C4'-P energy: -27.094
bonds (distance) P-C4' energy: -26.283
flat angles C4'-P-C4' energy: -31.473
flat angles P-C4'-P energy: -24.780
tors. eta vs tors. theta energy: -50.664
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -533.319528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.319528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.518857 (E_RNA)
where:
Base-Base interactions energy: -381.948
where: short stacking energy: -152.477
Base-Backbone interact. energy: -0.122
local terms energy: -151.448920
where:
bonds (distance) C4'-P energy: -27.489
bonds (distance) P-C4' energy: -23.646
flat angles C4'-P-C4' energy: -28.608
flat angles P-C4'-P energy: -22.811
tors. eta vs tors. theta energy: -48.895
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: 5
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -524.665816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.665816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.901069 (E_RNA)
where:
Base-Base interactions energy: -375.810
where: short stacking energy: -144.805
Base-Backbone interact. energy: 0.040
local terms energy: -151.704347
where:
bonds (distance) C4'-P energy: -26.372
bonds (distance) P-C4' energy: -25.758
flat angles C4'-P-C4' energy: -29.847
flat angles P-C4'-P energy: -21.457
tors. eta vs tors. theta energy: -48.270
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.574 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -513.239267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.239267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.742154 (E_RNA)
where:
Base-Base interactions energy: -367.421
where: short stacking energy: -137.754
Base-Backbone interact. energy: -0.000
local terms energy: -147.846919
where:
bonds (distance) C4'-P energy: -28.994
bonds (distance) P-C4' energy: -17.939
flat angles C4'-P-C4' energy: -31.835
flat angles P-C4'-P energy: -20.188
tors. eta vs tors. theta energy: -48.892
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -503.693354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.693354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.272997 (E_RNA)
where:
Base-Base interactions energy: -365.963
where: short stacking energy: -148.945
Base-Backbone interact. energy: -0.008
local terms energy: -138.302643
where:
bonds (distance) C4'-P energy: -23.229
bonds (distance) P-C4' energy: -20.573
flat angles C4'-P-C4' energy: -29.533
flat angles P-C4'-P energy: -18.440
tors. eta vs tors. theta energy: -46.529
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: 7, replica: 2
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -498.478114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.478114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.416547 (E_RNA)
where:
Base-Base interactions energy: -361.403
where: short stacking energy: -141.573
Base-Backbone interact. energy: -0.008
local terms energy: -138.006139
where:
bonds (distance) C4'-P energy: -17.290
bonds (distance) P-C4' energy: -30.103
flat angles C4'-P-C4' energy: -25.929
flat angles P-C4'-P energy: -20.153
tors. eta vs tors. theta energy: -44.531
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: 8, replica: 10
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -474.488330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.488330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.069134 (E_RNA)
where:
Base-Base interactions energy: -346.135
where: short stacking energy: -129.137
Base-Backbone interact. energy: -1.515
local terms energy: -128.191225
where:
bonds (distance) C4'-P energy: -24.037
bonds (distance) P-C4' energy: -18.389
flat angles C4'-P-C4' energy: -25.970
flat angles P-C4'-P energy: -17.235
tors. eta vs tors. theta energy: -42.560
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -464.242187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.242187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.632401 (E_RNA)
where:
Base-Base interactions energy: -336.939
where: short stacking energy: -125.286
Base-Backbone interact. energy: -0.006
local terms energy: -127.686937
where:
bonds (distance) C4'-P energy: -26.695
bonds (distance) P-C4' energy: -15.892
flat angles C4'-P-C4' energy: -27.087
flat angles P-C4'-P energy: -18.483
tors. eta vs tors. theta energy: -39.530
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: 9
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -480.188574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.188574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.023888 (E_RNA)
where:
Base-Base interactions energy: -348.895
where: short stacking energy: -135.512
Base-Backbone interact. energy: 0.701
local terms energy: -132.829515
where:
bonds (distance) C4'-P energy: -29.028
bonds (distance) P-C4' energy: -18.939
flat angles C4'-P-C4' energy: -24.602
flat angles P-C4'-P energy: -18.487
tors. eta vs tors. theta energy: -41.774
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: 1, replica: 8
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -545.264382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.264382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.426547 (E_RNA)
where:
Base-Base interactions energy: -380.972
where: short stacking energy: -150.044
Base-Backbone interact. energy: -0.002
local terms energy: -164.453118
where:
bonds (distance) C4'-P energy: -27.542
bonds (distance) P-C4' energy: -29.307
flat angles C4'-P-C4' energy: -32.140
flat angles P-C4'-P energy: -25.255
tors. eta vs tors. theta energy: -50.209
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -536.659850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.659850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.614842 (E_RNA)
where:
Base-Base interactions energy: -387.433
where: short stacking energy: -144.456
Base-Backbone interact. energy: -0.019
local terms energy: -151.028794
where:
bonds (distance) C4'-P energy: -24.778
bonds (distance) P-C4' energy: -25.828
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -23.846
tors. eta vs tors. theta energy: -46.453
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -535.813989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.813989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.086969 (E_RNA)
where:
Base-Base interactions energy: -378.294
where: short stacking energy: -152.651
Base-Backbone interact. energy: -0.003
local terms energy: -158.900372
where:
bonds (distance) C4'-P energy: -28.971
bonds (distance) P-C4' energy: -29.547
flat angles C4'-P-C4' energy: -32.006
flat angles P-C4'-P energy: -23.789
tors. eta vs tors. theta energy: -44.588
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -534.520799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.520799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.030567 (E_RNA)
where:
Base-Base interactions energy: -377.389
where: short stacking energy: -146.455
Base-Backbone interact. energy: -0.001
local terms energy: -158.521863
where:
bonds (distance) C4'-P energy: -27.852
bonds (distance) P-C4' energy: -28.064
flat angles C4'-P-C4' energy: -36.194
flat angles P-C4'-P energy: -18.839
tors. eta vs tors. theta energy: -47.573
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -511.000532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.000532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.363728 (E_RNA)
where:
Base-Base interactions energy: -360.816
where: short stacking energy: -143.139
Base-Backbone interact. energy: -0.037
local terms energy: -150.510079
where:
bonds (distance) C4'-P energy: -25.325
bonds (distance) P-C4' energy: -28.874
flat angles C4'-P-C4' energy: -29.082
flat angles P-C4'-P energy: -20.716
tors. eta vs tors. theta energy: -46.513
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: 2
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -502.004299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.004299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.192901 (E_RNA)
where:
Base-Base interactions energy: -370.566
where: short stacking energy: -145.348
Base-Backbone interact. energy: -0.003
local terms energy: -131.683522
where:
bonds (distance) C4'-P energy: -22.162
bonds (distance) P-C4' energy: -18.828
flat angles C4'-P-C4' energy: -24.661
flat angles P-C4'-P energy: -23.483
tors. eta vs tors. theta energy: -42.550
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -505.884212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.884212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.451227 (E_RNA)
where:
Base-Base interactions energy: -354.301
where: short stacking energy: -139.345
Base-Backbone interact. energy: -0.026
local terms energy: -152.123724
where:
bonds (distance) C4'-P energy: -32.294
bonds (distance) P-C4' energy: -25.754
flat angles C4'-P-C4' energy: -29.413
flat angles P-C4'-P energy: -20.837
tors. eta vs tors. theta energy: -43.824
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -478.070105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.070105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.539595 (E_RNA)
where:
Base-Base interactions energy: -335.840
where: short stacking energy: -125.119
Base-Backbone interact. energy: -0.051
local terms energy: -142.648170
where:
bonds (distance) C4'-P energy: -21.705
bonds (distance) P-C4' energy: -28.677
flat angles C4'-P-C4' energy: -27.535
flat angles P-C4'-P energy: -24.644
tors. eta vs tors. theta energy: -40.088
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -468.311434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.311434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.454088 (E_RNA)
where:
Base-Base interactions energy: -343.170
where: short stacking energy: -129.256
Base-Backbone interact. energy: -0.368
local terms energy: -124.915380
where:
bonds (distance) C4'-P energy: -27.064
bonds (distance) P-C4' energy: -20.641
flat angles C4'-P-C4' energy: -20.194
flat angles P-C4'-P energy: -10.938
tors. eta vs tors. theta energy: -46.077
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -464.549491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.549491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.265776 (E_RNA)
where:
Base-Base interactions energy: -334.827
where: short stacking energy: -126.397
Base-Backbone interact. energy: -0.306
local terms energy: -130.132145
where:
bonds (distance) C4'-P energy: -22.022
bonds (distance) P-C4' energy: -26.870
flat angles C4'-P-C4' energy: -20.791
flat angles P-C4'-P energy: -18.896
tors. eta vs tors. theta energy: -41.553
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -542.229324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.229324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.636173 (E_RNA)
where:
Base-Base interactions energy: -382.090
where: short stacking energy: -149.985
Base-Backbone interact. energy: -0.295
local terms energy: -160.251004
where:
bonds (distance) C4'-P energy: -24.059
bonds (distance) P-C4' energy: -30.910
flat angles C4'-P-C4' energy: -32.946
flat angles P-C4'-P energy: -22.534
tors. eta vs tors. theta energy: -49.802
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -544.680810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.680810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.996960 (E_RNA)
where:
Base-Base interactions energy: -385.604
where: short stacking energy: -148.962
Base-Backbone interact. energy: -0.010
local terms energy: -159.382685
where:
bonds (distance) C4'-P energy: -27.558
bonds (distance) P-C4' energy: -26.361
flat angles C4'-P-C4' energy: -29.244
flat angles P-C4'-P energy: -26.509
tors. eta vs tors. theta energy: -49.711
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: 3, replica: 6
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -530.432891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.432891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.835569 (E_RNA)
where:
Base-Base interactions energy: -372.801
where: short stacking energy: -143.341
Base-Backbone interact. energy: -0.001
local terms energy: -158.033226
where:
bonds (distance) C4'-P energy: -25.505
bonds (distance) P-C4' energy: -28.372
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -24.769
tors. eta vs tors. theta energy: -48.055
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: 4
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -533.354591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.354591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.511604 (E_RNA)
where:
Base-Base interactions energy: -379.836
where: short stacking energy: -146.306
Base-Backbone interact. energy: -0.048
local terms energy: -153.679129
where:
bonds (distance) C4'-P energy: -24.639
bonds (distance) P-C4' energy: -27.526
flat angles C4'-P-C4' energy: -28.768
flat angles P-C4'-P energy: -25.026
tors. eta vs tors. theta energy: -47.720
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -522.124100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.124100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.484489 (E_RNA)
where:
Base-Base interactions energy: -376.011
where: short stacking energy: -147.029
Base-Backbone interact. energy: -0.005
local terms energy: -146.468973
where:
bonds (distance) C4'-P energy: -26.077
bonds (distance) P-C4' energy: -23.283
flat angles C4'-P-C4' energy: -26.810
flat angles P-C4'-P energy: -24.726
tors. eta vs tors. theta energy: -45.574
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -504.606402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.606402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.752551 (E_RNA)
where:
Base-Base interactions energy: -364.866
where: short stacking energy: -141.030
Base-Backbone interact. energy: 0.083
local terms energy: -140.676570
where:
bonds (distance) C4'-P energy: -30.312
bonds (distance) P-C4' energy: -17.235
flat angles C4'-P-C4' energy: -26.513
flat angles P-C4'-P energy: -22.234
tors. eta vs tors. theta energy: -44.382
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -507.365964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.365964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.569715 (E_RNA)
where:
Base-Base interactions energy: -357.706
where: short stacking energy: -136.749
Base-Backbone interact. energy: -0.001
local terms energy: -149.862752
where:
bonds (distance) C4'-P energy: -25.033
bonds (distance) P-C4' energy: -27.664
flat angles C4'-P-C4' energy: -27.145
flat angles P-C4'-P energy: -26.639
tors. eta vs tors. theta energy: -43.382
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: 3
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -468.414711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.414711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.951273 (E_RNA)
where:
Base-Base interactions energy: -327.053
where: short stacking energy: -127.737
Base-Backbone interact. energy: -0.005
local terms energy: -141.893203
where:
bonds (distance) C4'-P energy: -25.924
bonds (distance) P-C4' energy: -27.702
flat angles C4'-P-C4' energy: -24.048
flat angles P-C4'-P energy: -16.681
tors. eta vs tors. theta energy: -47.539
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: 9, replica: 10
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -491.795912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.795912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.032105 (E_RNA)
where:
Base-Base interactions energy: -355.856
where: short stacking energy: -138.867
Base-Backbone interact. energy: -0.341
local terms energy: -135.835341
where:
bonds (distance) C4'-P energy: -21.490
bonds (distance) P-C4' energy: -22.055
flat angles C4'-P-C4' energy: -29.176
flat angles P-C4'-P energy: -19.941
tors. eta vs tors. theta energy: -43.173
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: 9
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -464.212357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.212357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.051811 (E_RNA)
where:
Base-Base interactions energy: -338.303
where: short stacking energy: -131.712
Base-Backbone interact. energy: -0.002
local terms energy: -126.747102
where:
bonds (distance) C4'-P energy: -24.661
bonds (distance) P-C4' energy: -15.093
flat angles C4'-P-C4' energy: -25.389
flat angles P-C4'-P energy: -15.662
tors. eta vs tors. theta energy: -45.942
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: 1, replica: 7
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -541.420621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.420621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.587310 (E_RNA)
where:
Base-Base interactions energy: -387.573
where: short stacking energy: -151.004
Base-Backbone interact. energy: -0.045
local terms energy: -154.969037
where:
bonds (distance) C4'-P energy: -28.347
bonds (distance) P-C4' energy: -26.066
flat angles C4'-P-C4' energy: -28.633
flat angles P-C4'-P energy: -24.867
tors. eta vs tors. theta energy: -47.055
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -539.329532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.329532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.739855 (E_RNA)
where:
Base-Base interactions energy: -380.609
where: short stacking energy: -153.150
Base-Backbone interact. energy: -0.198
local terms energy: -159.484277
where:
bonds (distance) C4'-P energy: -28.685
bonds (distance) P-C4' energy: -24.607
flat angles C4'-P-C4' energy: -30.951
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -51.826
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -522.064789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.064789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.378549 (E_RNA)
where:
Base-Base interactions energy: -376.843
where: short stacking energy: -143.334
Base-Backbone interact. energy: -0.131
local terms energy: -146.872714
where:
bonds (distance) C4'-P energy: -26.187
bonds (distance) P-C4' energy: -23.099
flat angles C4'-P-C4' energy: -29.646
flat angles P-C4'-P energy: -23.142
tors. eta vs tors. theta energy: -44.799
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -517.984221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.984221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.440500 (E_RNA)
where:
Base-Base interactions energy: -371.048
where: short stacking energy: -143.793
Base-Backbone interact. energy: -0.030
local terms energy: -147.362369
where:
bonds (distance) C4'-P energy: -23.412
bonds (distance) P-C4' energy: -24.466
flat angles C4'-P-C4' energy: -31.389
flat angles P-C4'-P energy: -21.808
tors. eta vs tors. theta energy: -46.287
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: 5, replica: 4
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -520.963501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.963501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.356600 (E_RNA)
where:
Base-Base interactions energy: -369.258
where: short stacking energy: -151.471
Base-Backbone interact. energy: -0.023
local terms energy: -152.075565
where:
bonds (distance) C4'-P energy: -33.119
bonds (distance) P-C4' energy: -24.238
flat angles C4'-P-C4' energy: -27.576
flat angles P-C4'-P energy: -16.290
tors. eta vs tors. theta energy: -50.853
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -500.418743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.418743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.614151 (E_RNA)
where:
Base-Base interactions energy: -358.976
where: short stacking energy: -133.014
Base-Backbone interact. energy: -0.007
local terms energy: -141.631027
where:
bonds (distance) C4'-P energy: -18.790
bonds (distance) P-C4' energy: -28.806
flat angles C4'-P-C4' energy: -28.213
flat angles P-C4'-P energy: -21.881
tors. eta vs tors. theta energy: -43.941
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: 5
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -501.842982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.842982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.190400 (E_RNA)
where:
Base-Base interactions energy: -367.309
where: short stacking energy: -142.139
Base-Backbone interact. energy: -0.005
local terms energy: -135.051333
where:
bonds (distance) C4'-P energy: -20.279
bonds (distance) P-C4' energy: -21.962
flat angles C4'-P-C4' energy: -26.447
flat angles P-C4'-P energy: -19.847
tors. eta vs tors. theta energy: -46.517
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -499.911718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.911718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.362163 (E_RNA)
where:
Base-Base interactions energy: -361.917
where: short stacking energy: -140.362
Base-Backbone interact. energy: -0.019
local terms energy: -138.425846
where:
bonds (distance) C4'-P energy: -22.406
bonds (distance) P-C4' energy: -18.693
flat angles C4'-P-C4' energy: -32.241
flat angles P-C4'-P energy: -19.142
tors. eta vs tors. theta energy: -45.944
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -475.435002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.435002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.031513 (E_RNA)
where:
Base-Base interactions energy: -347.825
where: short stacking energy: -132.164
Base-Backbone interact. energy: -0.129
local terms energy: -128.077592
where:
bonds (distance) C4'-P energy: -20.273
bonds (distance) P-C4' energy: -17.310
flat angles C4'-P-C4' energy: -25.621
flat angles P-C4'-P energy: -20.029
tors. eta vs tors. theta energy: -44.846
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: 10, replica: 9
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -468.583932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.583932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.302280 (E_RNA)
where:
Base-Base interactions energy: -338.198
where: short stacking energy: -128.464
Base-Backbone interact. energy: -0.168
local terms energy: -130.936103
where:
bonds (distance) C4'-P energy: -22.792
bonds (distance) P-C4' energy: -21.054
flat angles C4'-P-C4' energy: -25.418
flat angles P-C4'-P energy: -19.942
tors. eta vs tors. theta energy: -41.730
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: 8
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -549.676217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.676217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.899373 (E_RNA)
where:
Base-Base interactions energy: -389.366
where: short stacking energy: -152.358
Base-Backbone interact. energy: -0.006
local terms energy: -160.527170
where:
bonds (distance) C4'-P energy: -27.889
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -32.085
flat angles P-C4'-P energy: -22.933
tors. eta vs tors. theta energy: -49.280
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: 2, replica: 7
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -539.669764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.669764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.957381 (E_RNA)
where:
Base-Base interactions energy: -386.676
where: short stacking energy: -149.952
Base-Backbone interact. energy: -0.003
local terms energy: -153.279217
where:
bonds (distance) C4'-P energy: -26.082
bonds (distance) P-C4' energy: -28.800
flat angles C4'-P-C4' energy: -35.892
flat angles P-C4'-P energy: -14.215
tors. eta vs tors. theta energy: -48.290
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: 2
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -524.354378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.354378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.721467 (E_RNA)
where:
Base-Base interactions energy: -370.052
where: short stacking energy: -145.299
Base-Backbone interact. energy: -0.016
local terms energy: -154.653737
where:
bonds (distance) C4'-P energy: -27.282
bonds (distance) P-C4' energy: -23.908
flat angles C4'-P-C4' energy: -34.270
flat angles P-C4'-P energy: -23.232
tors. eta vs tors. theta energy: -45.961
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -528.558607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.558607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.963185 (E_RNA)
where:
Base-Base interactions energy: -380.211
where: short stacking energy: -147.470
Base-Backbone interact. energy: -0.002
local terms energy: -148.750519
where:
bonds (distance) C4'-P energy: -26.117
bonds (distance) P-C4' energy: -22.304
flat angles C4'-P-C4' energy: -28.843
flat angles P-C4'-P energy: -22.345
tors. eta vs tors. theta energy: -49.141
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: 1
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -517.741896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.741896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.822439 (E_RNA)
where:
Base-Base interactions energy: -358.913
where: short stacking energy: -143.648
Base-Backbone interact. energy: -0.001
local terms energy: -158.907578
where:
bonds (distance) C4'-P energy: -28.798
bonds (distance) P-C4' energy: -27.632
flat angles C4'-P-C4' energy: -31.355
flat angles P-C4'-P energy: -24.439
tors. eta vs tors. theta energy: -46.684
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: 384
Temperature: 1.150000
Total energy: -506.842368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.842368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.198259 (E_RNA)
where:
Base-Base interactions energy: -365.936
where: short stacking energy: -145.817
Base-Backbone interact. energy: -0.014
local terms energy: -141.248034
where:
bonds (distance) C4'-P energy: -29.899
bonds (distance) P-C4' energy: -24.460
flat angles C4'-P-C4' energy: -19.959
flat angles P-C4'-P energy: -16.067
tors. eta vs tors. theta energy: -50.862
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: 10
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -490.042524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.042524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.787298 (E_RNA)
where:
Base-Base interactions energy: -357.242
where: short stacking energy: -139.421
Base-Backbone interact. energy: 0.309
local terms energy: -133.854660
where:
bonds (distance) C4'-P energy: -23.378
bonds (distance) P-C4' energy: -22.222
flat angles C4'-P-C4' energy: -23.507
flat angles P-C4'-P energy: -19.012
tors. eta vs tors. theta energy: -45.735
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -488.529069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.529069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.669623 (E_RNA)
where:
Base-Base interactions energy: -355.400
where: short stacking energy: -138.282
Base-Backbone interact. energy: -0.085
local terms energy: -133.510918
where:
bonds (distance) C4'-P energy: -19.884
bonds (distance) P-C4' energy: -24.802
flat angles C4'-P-C4' energy: -23.046
flat angles P-C4'-P energy: -23.109
tors. eta vs tors. theta energy: -42.670
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -488.572087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.572087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.132758 (E_RNA)
where:
Base-Base interactions energy: -346.251
where: short stacking energy: -126.259
Base-Backbone interact. energy: -0.414
local terms energy: -142.467539
where:
bonds (distance) C4'-P energy: -20.537
bonds (distance) P-C4' energy: -25.928
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -23.815
tors. eta vs tors. theta energy: -43.259
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: 10, replica: 3
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -470.988783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.988783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.832408 (E_RNA)
where:
Base-Base interactions energy: -326.746
where: short stacking energy: -127.752
Base-Backbone interact. energy: -0.710
local terms energy: -144.376736
where:
bonds (distance) C4'-P energy: -26.358
bonds (distance) P-C4' energy: -21.659
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -19.212
tors. eta vs tors. theta energy: -49.158
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: 8
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -551.426162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.426162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.875346 (E_RNA)
where:
Base-Base interactions energy: -381.163
where: short stacking energy: -150.546
Base-Backbone interact. energy: -0.006
local terms energy: -170.706356
where:
bonds (distance) C4'-P energy: -30.208
bonds (distance) P-C4' energy: -31.199
flat angles C4'-P-C4' energy: -32.629
flat angles P-C4'-P energy: -26.181
tors. eta vs tors. theta energy: -50.490
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -528.122512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.122512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.250222 (E_RNA)
where:
Base-Base interactions energy: -373.478
where: short stacking energy: -142.067
Base-Backbone interact. energy: -0.587
local terms energy: -154.185020
where:
bonds (distance) C4'-P energy: -27.399
bonds (distance) P-C4' energy: -26.870
flat angles C4'-P-C4' energy: -34.777
flat angles P-C4'-P energy: -18.230
tors. eta vs tors. theta energy: -46.910
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: 2
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -531.566363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.566363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.193131 (E_RNA)
where:
Base-Base interactions energy: -370.597
where: short stacking energy: -142.762
Base-Backbone interact. energy: -0.051
local terms energy: -161.545274
where:
bonds (distance) C4'-P energy: -25.381
bonds (distance) P-C4' energy: -28.608
flat angles C4'-P-C4' energy: -34.075
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -49.972
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: 4, replica: 1
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -527.338556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.338556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.188485 (E_RNA)
where:
Base-Base interactions energy: -371.850
where: short stacking energy: -145.730
Base-Backbone interact. energy: -0.198
local terms energy: -156.140913
where:
bonds (distance) C4'-P energy: -22.912
bonds (distance) P-C4' energy: -26.230
flat angles C4'-P-C4' energy: -31.211
flat angles P-C4'-P energy: -26.456
tors. eta vs tors. theta energy: -49.331
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -513.029309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.029309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.151324 (E_RNA)
where:
Base-Base interactions energy: -377.638
where: short stacking energy: -134.617
Base-Backbone interact. energy: -0.011
local terms energy: -137.857110
where:
bonds (distance) C4'-P energy: -22.228
bonds (distance) P-C4' energy: -23.459
flat angles C4'-P-C4' energy: -26.201
flat angles P-C4'-P energy: -19.483
tors. eta vs tors. theta energy: -46.486
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.355 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -509.682744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.682744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.055919 (E_RNA)
where:
Base-Base interactions energy: -365.531
where: short stacking energy: -137.551
Base-Backbone interact. energy: -0.499
local terms energy: -144.025813
where:
bonds (distance) C4'-P energy: -28.698
bonds (distance) P-C4' energy: -23.050
flat angles C4'-P-C4' energy: -25.749
flat angles P-C4'-P energy: -20.486
tors. eta vs tors. theta energy: -46.042
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -513.078083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.078083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.957957 (E_RNA)
where:
Base-Base interactions energy: -360.251
where: short stacking energy: -141.253
Base-Backbone interact. energy: -0.046
local terms energy: -153.661554
where:
bonds (distance) C4'-P energy: -29.571
bonds (distance) P-C4' energy: -25.940
flat angles C4'-P-C4' energy: -30.110
flat angles P-C4'-P energy: -21.642
tors. eta vs tors. theta energy: -46.399
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: 8, replica: 9
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -499.292026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.292026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.660050 (E_RNA)
where:
Base-Base interactions energy: -352.521
where: short stacking energy: -131.802
Base-Backbone interact. energy: -0.002
local terms energy: -147.137404
where:
bonds (distance) C4'-P energy: -33.157
bonds (distance) P-C4' energy: -24.899
flat angles C4'-P-C4' energy: -28.649
flat angles P-C4'-P energy: -19.462
tors. eta vs tors. theta energy: -40.970
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -473.658467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.658467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.273427 (E_RNA)
where:
Base-Base interactions energy: -350.508
where: short stacking energy: -138.100
Base-Backbone interact. energy: -0.306
local terms energy: -126.500151
where:
bonds (distance) C4'-P energy: -19.916
bonds (distance) P-C4' energy: -24.382
flat angles C4'-P-C4' energy: -31.657
flat angles P-C4'-P energy: -9.708
tors. eta vs tors. theta energy: -40.836
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.041 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -475.831614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.831614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.211598 (E_RNA)
where:
Base-Base interactions energy: -354.546
where: short stacking energy: -136.389
Base-Backbone interact. energy: -0.086
local terms energy: -121.579309
where:
bonds (distance) C4'-P energy: -22.368
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -21.928
flat angles P-C4'-P energy: -13.029
tors. eta vs tors. theta energy: -36.951
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: 1, replica: 7
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -553.069851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.069851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.554012 (E_RNA)
where:
Base-Base interactions energy: -384.880
where: short stacking energy: -155.186
Base-Backbone interact. energy: -0.001
local terms energy: -168.672319
where:
bonds (distance) C4'-P energy: -27.651
bonds (distance) P-C4' energy: -32.263
flat angles C4'-P-C4' energy: -33.807
flat angles P-C4'-P energy: -22.382
tors. eta vs tors. theta energy: -52.568
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -544.901691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.901691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.999058 (E_RNA)
where:
Base-Base interactions energy: -392.465
where: short stacking energy: -155.872
Base-Backbone interact. energy: -0.001
local terms energy: -152.533647
where:
bonds (distance) C4'-P energy: -23.054
bonds (distance) P-C4' energy: -25.290
flat angles C4'-P-C4' energy: -31.406
flat angles P-C4'-P energy: -20.863
tors. eta vs tors. theta energy: -51.921
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: 1
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -528.986958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.986958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.674513 (E_RNA)
where:
Base-Base interactions energy: -375.659
where: short stacking energy: -146.395
Base-Backbone interact. energy: 0.297
local terms energy: -155.241413
where:
bonds (distance) C4'-P energy: -29.276
bonds (distance) P-C4' energy: -23.510
flat angles C4'-P-C4' energy: -33.002
flat angles P-C4'-P energy: -24.352
tors. eta vs tors. theta energy: -45.101
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -520.359800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.359800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.686148 (E_RNA)
where:
Base-Base interactions energy: -374.006
where: short stacking energy: -144.211
Base-Backbone interact. energy: 0.112
local terms energy: -146.792227
where:
bonds (distance) C4'-P energy: -26.696
bonds (distance) P-C4' energy: -27.041
flat angles C4'-P-C4' energy: -27.501
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -43.941
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: 386
Temperature: 1.100000
Total energy: -508.311821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.311821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.579991 (E_RNA)
where:
Base-Base interactions energy: -362.172
where: short stacking energy: -133.949
Base-Backbone interact. energy: -0.001
local terms energy: -146.406630
where:
bonds (distance) C4'-P energy: -25.209
bonds (distance) P-C4' energy: -26.349
flat angles C4'-P-C4' energy: -31.519
flat angles P-C4'-P energy: -19.081
tors. eta vs tors. theta energy: -44.248
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: 6, replica: 6
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -506.554362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.554362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.661776 (E_RNA)
where:
Base-Base interactions energy: -356.216
where: short stacking energy: -134.954
Base-Backbone interact. energy: 2.104
local terms energy: -153.343326
where:
bonds (distance) C4'-P energy: -23.895
bonds (distance) P-C4' energy: -24.012
flat angles C4'-P-C4' energy: -36.113
flat angles P-C4'-P energy: -22.740
tors. eta vs tors. theta energy: -46.583
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -502.668909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.668909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.875014 (E_RNA)
where:
Base-Base interactions energy: -356.800
where: short stacking energy: -135.896
Base-Backbone interact. energy: -0.013
local terms energy: -146.079343
where:
bonds (distance) C4'-P energy: -22.569
bonds (distance) P-C4' energy: -25.043
flat angles C4'-P-C4' energy: -33.997
flat angles P-C4'-P energy: -20.072
tors. eta vs tors. theta energy: -44.398
Dist. restrs. and SS energy: 0.206 (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: 9
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -483.347818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.347818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.879786 (E_RNA)
where:
Base-Base interactions energy: -342.015
where: short stacking energy: -130.431
Base-Backbone interact. energy: -0.038
local terms energy: -141.826386
where:
bonds (distance) C4'-P energy: -23.277
bonds (distance) P-C4' energy: -24.610
flat angles C4'-P-C4' energy: -29.895
flat angles P-C4'-P energy: -20.423
tors. eta vs tors. theta energy: -43.621
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -461.038774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.038774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.641019 (E_RNA)
where:
Base-Base interactions energy: -330.131
where: short stacking energy: -128.963
Base-Backbone interact. energy: -0.092
local terms energy: -131.417929
where:
bonds (distance) C4'-P energy: -16.865
bonds (distance) P-C4' energy: -26.089
flat angles C4'-P-C4' energy: -27.535
flat angles P-C4'-P energy: -20.577
tors. eta vs tors. theta energy: -40.352
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: 5
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -426.101758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.101758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.709078 (E_RNA)
where:
Base-Base interactions energy: -316.015
where: short stacking energy: -121.159
Base-Backbone interact. energy: -0.126
local terms energy: -111.568909
where:
bonds (distance) C4'-P energy: -2.811
bonds (distance) P-C4' energy: -21.161
flat angles C4'-P-C4' energy: -27.492
flat angles P-C4'-P energy: -16.578
tors. eta vs tors. theta energy: -43.527
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -547.605953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.605953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.943243 (E_RNA)
where:
Base-Base interactions energy: -379.841
where: short stacking energy: -144.147
Base-Backbone interact. energy: -0.001
local terms energy: -168.155334
where:
bonds (distance) C4'-P energy: -28.383
bonds (distance) P-C4' energy: -28.956
flat angles C4'-P-C4' energy: -35.115
flat angles P-C4'-P energy: -25.069
tors. eta vs tors. theta energy: -50.632
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -534.607708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.607708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.606957 (E_RNA)
where:
Base-Base interactions energy: -380.492
where: short stacking energy: -147.517
Base-Backbone interact. energy: -0.002
local terms energy: -156.148221
where:
bonds (distance) C4'-P energy: -29.634
bonds (distance) P-C4' energy: -26.693
flat angles C4'-P-C4' energy: -31.670
flat angles P-C4'-P energy: -20.981
tors. eta vs tors. theta energy: -47.171
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -535.567244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.567244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.087257 (E_RNA)
where:
Base-Base interactions energy: -383.086
where: short stacking energy: -152.158
Base-Backbone interact. energy: -0.015
local terms energy: -153.000060
where:
bonds (distance) C4'-P energy: -26.246
bonds (distance) P-C4' energy: -24.130
flat angles C4'-P-C4' energy: -32.595
flat angles P-C4'-P energy: -22.465
tors. eta vs tors. theta energy: -47.563
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -527.957748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.957748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.113691 (E_RNA)
where:
Base-Base interactions energy: -380.572
where: short stacking energy: -147.536
Base-Backbone interact. energy: 0.674
local terms energy: -148.215147
where:
bonds (distance) C4'-P energy: -24.140
bonds (distance) P-C4' energy: -26.037
flat angles C4'-P-C4' energy: -28.759
flat angles P-C4'-P energy: -20.389
tors. eta vs tors. theta energy: -48.890
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: 10
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -510.345926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.345926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.471647 (E_RNA)
where:
Base-Base interactions energy: -368.770
where: short stacking energy: -141.948
Base-Backbone interact. energy: -0.042
local terms energy: -141.660395
where:
bonds (distance) C4'-P energy: -25.940
bonds (distance) P-C4' energy: -21.988
flat angles C4'-P-C4' energy: -29.488
flat angles P-C4'-P energy: -20.314
tors. eta vs tors. theta energy: -43.931
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -503.455707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.455707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.809159 (E_RNA)
where:
Base-Base interactions energy: -351.176
where: short stacking energy: -129.703
Base-Backbone interact. energy: -0.001
local terms energy: -152.631538
where:
bonds (distance) C4'-P energy: -26.151
bonds (distance) P-C4' energy: -26.042
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -23.691
tors. eta vs tors. theta energy: -45.555
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -511.077153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.077153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.531652 (E_RNA)
where:
Base-Base interactions energy: -359.706
where: short stacking energy: -140.142
Base-Backbone interact. energy: -0.009
local terms energy: -151.816056
where:
bonds (distance) C4'-P energy: -24.358
bonds (distance) P-C4' energy: -21.199
flat angles C4'-P-C4' energy: -33.464
flat angles P-C4'-P energy: -26.085
tors. eta vs tors. theta energy: -46.710
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: 387
Temperature: 1.250000
Total energy: -484.854483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.854483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.107700 (E_RNA)
where:
Base-Base interactions energy: -348.526
where: short stacking energy: -131.287
Base-Backbone interact. energy: -0.048
local terms energy: -137.299669
where:
bonds (distance) C4'-P energy: -26.689
bonds (distance) P-C4' energy: -21.221
flat angles C4'-P-C4' energy: -29.612
flat angles P-C4'-P energy: -16.462
tors. eta vs tors. theta energy: -43.316
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -467.428440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.428440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.776272 (E_RNA)
where:
Base-Base interactions energy: -348.382
where: short stacking energy: -132.471
Base-Backbone interact. energy: -0.158
local terms energy: -119.236023
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -18.455
flat angles C4'-P-C4' energy: -16.697
flat angles P-C4'-P energy: -16.705
tors. eta vs tors. theta energy: -41.817
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -463.737043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.737043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.336154 (E_RNA)
where:
Base-Base interactions energy: -336.380
where: short stacking energy: -120.915
Base-Backbone interact. energy: -0.224
local terms energy: -127.731894
where:
bonds (distance) C4'-P energy: -17.951
bonds (distance) P-C4' energy: -16.393
flat angles C4'-P-C4' energy: -29.510
flat angles P-C4'-P energy: -18.366
tors. eta vs tors. theta energy: -45.512
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: 1, replica: 1
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -541.696819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.696819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.135053 (E_RNA)
where:
Base-Base interactions energy: -381.905
where: short stacking energy: -149.005
Base-Backbone interact. energy: -0.042
local terms energy: -160.187756
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -30.488
flat angles C4'-P-C4' energy: -34.397
flat angles P-C4'-P energy: -25.558
tors. eta vs tors. theta energy: -48.358
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -541.966882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.966882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.652982 (E_RNA)
where:
Base-Base interactions energy: -375.785
where: short stacking energy: -145.498
Base-Backbone interact. energy: -0.004
local terms energy: -166.863487
where:
bonds (distance) C4'-P energy: -28.632
bonds (distance) P-C4' energy: -28.074
flat angles C4'-P-C4' energy: -34.859
flat angles P-C4'-P energy: -25.284
tors. eta vs tors. theta energy: -50.015
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: 3, replica: 2
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -533.494937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.494937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.850649 (E_RNA)
where:
Base-Base interactions energy: -375.510
where: short stacking energy: -142.235
Base-Backbone interact. energy: -0.020
local terms energy: -159.320879
where:
bonds (distance) C4'-P energy: -27.703
bonds (distance) P-C4' energy: -28.688
flat angles C4'-P-C4' energy: -32.249
flat angles P-C4'-P energy: -22.123
tors. eta vs tors. theta energy: -48.557
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -527.270714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.270714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.859515 (E_RNA)
where:
Base-Base interactions energy: -367.963
where: short stacking energy: -140.754
Base-Backbone interact. energy: -0.010
local terms energy: -161.232099
where:
bonds (distance) C4'-P energy: -29.202
bonds (distance) P-C4' energy: -32.141
flat angles C4'-P-C4' energy: -29.747
flat angles P-C4'-P energy: -23.703
tors. eta vs tors. theta energy: -46.439
Dist. restrs. and SS energy: 0.589 (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: 4
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -512.664886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.664886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.539811 (E_RNA)
where:
Base-Base interactions energy: -362.774
where: short stacking energy: -139.105
Base-Backbone interact. energy: -0.002
local terms energy: -151.764122
where:
bonds (distance) C4'-P energy: -28.082
bonds (distance) P-C4' energy: -28.882
flat angles C4'-P-C4' energy: -27.738
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -48.002
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -510.496900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.496900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.876174 (E_RNA)
where:
Base-Base interactions energy: -354.132
where: short stacking energy: -132.079
Base-Backbone interact. energy: -0.001
local terms energy: -156.742655
where:
bonds (distance) C4'-P energy: -27.435
bonds (distance) P-C4' energy: -26.603
flat angles C4'-P-C4' energy: -34.626
flat angles P-C4'-P energy: -21.782
tors. eta vs tors. theta energy: -46.297
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: 6
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -510.771386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.771386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.770475 (E_RNA)
where:
Base-Base interactions energy: -366.290
where: short stacking energy: -138.406
Base-Backbone interact. energy: -0.022
local terms energy: -146.187224
where:
bonds (distance) C4'-P energy: -24.876
bonds (distance) P-C4' energy: -26.217
flat angles C4'-P-C4' energy: -30.631
flat angles P-C4'-P energy: -19.322
tors. eta vs tors. theta energy: -45.142
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -481.029950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.029950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.412941 (E_RNA)
where:
Base-Base interactions energy: -343.759
where: short stacking energy: -128.300
Base-Backbone interact. energy: 0.701
local terms energy: -138.354825
where:
bonds (distance) C4'-P energy: -21.714
bonds (distance) P-C4' energy: -24.306
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -20.204
tors. eta vs tors. theta energy: -43.001
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -468.460569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.460569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.312403 (E_RNA)
where:
Base-Base interactions energy: -332.459
where: short stacking energy: -123.187
Base-Backbone interact. energy: -0.005
local terms energy: -138.841924
where:
bonds (distance) C4'-P energy: -21.737
bonds (distance) P-C4' energy: -26.423
flat angles C4'-P-C4' energy: -23.914
flat angles P-C4'-P energy: -23.585
tors. eta vs tors. theta energy: -43.183
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -467.407297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.407297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.014587 (E_RNA)
where:
Base-Base interactions energy: -339.564
where: short stacking energy: -121.095
Base-Backbone interact. energy: -0.228
local terms energy: -128.222898
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -19.469
flat angles C4'-P-C4' energy: -24.486
flat angles P-C4'-P energy: -20.289
tors. eta vs tors. theta energy: -36.995
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: 1, replica: 1
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -545.440163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.440163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.569469 (E_RNA)
where:
Base-Base interactions energy: -381.830
where: short stacking energy: -144.709
Base-Backbone interact. energy: -0.002
local terms energy: -163.738143
where:
bonds (distance) C4'-P energy: -26.136
bonds (distance) P-C4' energy: -28.943
flat angles C4'-P-C4' energy: -31.799
flat angles P-C4'-P energy: -27.791
tors. eta vs tors. theta energy: -49.070
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: 389
Temperature: 0.950000
Total energy: -545.089004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.089004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.349102 (E_RNA)
where:
Base-Base interactions energy: -383.414
where: short stacking energy: -147.653
Base-Backbone interact. energy: -0.011
local terms energy: -163.496380
where:
bonds (distance) C4'-P energy: -27.908
bonds (distance) P-C4' energy: -28.030
flat angles C4'-P-C4' energy: -30.731
flat angles P-C4'-P energy: -27.182
tors. eta vs tors. theta energy: -49.645
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -532.556072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.556072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.833493 (E_RNA)
where:
Base-Base interactions energy: -386.813
where: short stacking energy: -152.636
Base-Backbone interact. energy: -0.001
local terms energy: -146.018725
where:
bonds (distance) C4'-P energy: -23.246
bonds (distance) P-C4' energy: -26.098
flat angles C4'-P-C4' energy: -28.048
flat angles P-C4'-P energy: -21.190
tors. eta vs tors. theta energy: -47.437
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: 389
Temperature: 1.050000
Total energy: -526.327456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.327456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.871531 (E_RNA)
where:
Base-Base interactions energy: -372.853
where: short stacking energy: -149.525
Base-Backbone interact. energy: -0.005
local terms energy: -154.013814
where:
bonds (distance) C4'-P energy: -23.689
bonds (distance) P-C4' energy: -26.049
flat angles C4'-P-C4' energy: -32.924
flat angles P-C4'-P energy: -24.045
tors. eta vs tors. theta energy: -47.307
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: 389
Temperature: 1.100000
Total energy: -506.652374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.652374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.755918 (E_RNA)
where:
Base-Base interactions energy: -366.760
where: short stacking energy: -141.476
Base-Backbone interact. energy: -0.680
local terms energy: -139.315725
where:
bonds (distance) C4'-P energy: -25.175
bonds (distance) P-C4' energy: -23.799
flat angles C4'-P-C4' energy: -25.895
flat angles P-C4'-P energy: -25.191
tors. eta vs tors. theta energy: -39.257
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -520.080724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.080724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.575219 (E_RNA)
where:
Base-Base interactions energy: -369.826
where: short stacking energy: -143.815
Base-Backbone interact. energy: -0.002
local terms energy: -150.746929
where:
bonds (distance) C4'-P energy: -26.598
bonds (distance) P-C4' energy: -31.783
flat angles C4'-P-C4' energy: -25.362
flat angles P-C4'-P energy: -18.202
tors. eta vs tors. theta energy: -48.803
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -499.081421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.081421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.698827 (E_RNA)
where:
Base-Base interactions energy: -355.058
where: short stacking energy: -144.470
Base-Backbone interact. energy: -0.017
local terms energy: -145.623929
where:
bonds (distance) C4'-P energy: -27.267
bonds (distance) P-C4' energy: -20.428
flat angles C4'-P-C4' energy: -34.587
flat angles P-C4'-P energy: -18.224
tors. eta vs tors. theta energy: -45.119
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -467.592635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.592635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.125154 (E_RNA)
where:
Base-Base interactions energy: -332.153
where: short stacking energy: -126.167
Base-Backbone interact. energy: -0.063
local terms energy: -135.908275
where:
bonds (distance) C4'-P energy: -22.767
bonds (distance) P-C4' energy: -31.365
flat angles C4'-P-C4' energy: -22.333
flat angles P-C4'-P energy: -18.869
tors. eta vs tors. theta energy: -40.574
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: 9
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -481.675136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.675136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.203571 (E_RNA)
where:
Base-Base interactions energy: -348.956
where: short stacking energy: -131.817
Base-Backbone interact. energy: -0.048
local terms energy: -134.345646
where:
bonds (distance) C4'-P energy: -18.561
bonds (distance) P-C4' energy: -23.666
flat angles C4'-P-C4' energy: -28.732
flat angles P-C4'-P energy: -19.835
tors. eta vs tors. theta energy: -43.551
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -461.688473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.688473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.565678 (E_RNA)
where:
Base-Base interactions energy: -336.259
where: short stacking energy: -130.142
Base-Backbone interact. energy: 0.202
local terms energy: -126.853220
where:
bonds (distance) C4'-P energy: -25.879
bonds (distance) P-C4' energy: -15.462
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -15.138
tors. eta vs tors. theta energy: -39.829
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -551.388662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.388662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.818604 (E_RNA)
where:
Base-Base interactions energy: -392.077
where: short stacking energy: -156.003
Base-Backbone interact. energy: -0.252
local terms energy: -159.490506
where:
bonds (distance) C4'-P energy: -26.520
bonds (distance) P-C4' energy: -26.869
flat angles C4'-P-C4' energy: -32.962
flat angles P-C4'-P energy: -25.958
tors. eta vs tors. theta energy: -47.181
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: 2, replica: 1
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -522.374580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.374580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.910363 (E_RNA)
where:
Base-Base interactions energy: -366.787
where: short stacking energy: -140.777
Base-Backbone interact. energy: 1.169
local terms energy: -157.292354
where:
bonds (distance) C4'-P energy: -28.338
bonds (distance) P-C4' energy: -26.088
flat angles C4'-P-C4' energy: -30.344
flat angles P-C4'-P energy: -25.710
tors. eta vs tors. theta energy: -46.812
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -536.510800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.510800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.007892 (E_RNA)
where:
Base-Base interactions energy: -371.027
where: short stacking energy: -143.051
Base-Backbone interact. energy: -0.042
local terms energy: -165.938913
where:
bonds (distance) C4'-P energy: -26.939
bonds (distance) P-C4' energy: -31.069
flat angles C4'-P-C4' energy: -35.817
flat angles P-C4'-P energy: -23.184
tors. eta vs tors. theta energy: -48.930
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -533.412652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.412652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.782521 (E_RNA)
where:
Base-Base interactions energy: -372.333
where: short stacking energy: -146.725
Base-Backbone interact. energy: -0.002
local terms energy: -161.447501
where:
bonds (distance) C4'-P energy: -27.916
bonds (distance) P-C4' energy: -24.341
flat angles C4'-P-C4' energy: -31.319
flat angles P-C4'-P energy: -26.892
tors. eta vs tors. theta energy: -50.980
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: 6
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -516.103713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.103713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.045782 (E_RNA)
where:
Base-Base interactions energy: -368.871
where: short stacking energy: -143.593
Base-Backbone interact. energy: -0.003
local terms energy: -148.172110
where:
bonds (distance) C4'-P energy: -23.361
bonds (distance) P-C4' energy: -22.859
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -23.477
tors. eta vs tors. theta energy: -47.680
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -502.249670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.249670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.271936 (E_RNA)
where:
Base-Base interactions energy: -370.324
where: short stacking energy: -138.731
Base-Backbone interact. energy: -0.008
local terms energy: -132.940752
where:
bonds (distance) C4'-P energy: -21.056
bonds (distance) P-C4' energy: -24.733
flat angles C4'-P-C4' energy: -25.235
flat angles P-C4'-P energy: -17.067
tors. eta vs tors. theta energy: -44.851
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: 7, replica: 10
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -496.987356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.987356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.456889 (E_RNA)
where:
Base-Base interactions energy: -357.862
where: short stacking energy: -138.229
Base-Backbone interact. energy: -0.031
local terms energy: -139.564265
where:
bonds (distance) C4'-P energy: -22.297
bonds (distance) P-C4' energy: -21.426
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -19.388
tors. eta vs tors. theta energy: -47.323
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -477.456020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.456020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.973791 (E_RNA)
where:
Base-Base interactions energy: -353.927
where: short stacking energy: -130.964
Base-Backbone interact. energy: -0.163
local terms energy: -123.884189
where:
bonds (distance) C4'-P energy: -21.876
bonds (distance) P-C4' energy: -16.003
flat angles C4'-P-C4' energy: -27.385
flat angles P-C4'-P energy: -16.828
tors. eta vs tors. theta energy: -41.793
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: 9
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -497.783745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.783745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.652372 (E_RNA)
where:
Base-Base interactions energy: -348.413
where: short stacking energy: -131.394
Base-Backbone interact. energy: -0.592
local terms energy: -149.646659
where:
bonds (distance) C4'-P energy: -27.022
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -25.340
flat angles P-C4'-P energy: -19.989
tors. eta vs tors. theta energy: -51.212
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: 10, replica: 5
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -474.833336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.833336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.474243 (E_RNA)
where:
Base-Base interactions energy: -331.937
where: short stacking energy: -131.238
Base-Backbone interact. energy: 0.480
local terms energy: -144.017177
where:
bonds (distance) C4'-P energy: -22.480
bonds (distance) P-C4' energy: -24.893
flat angles C4'-P-C4' energy: -30.084
flat angles P-C4'-P energy: -20.640
tors. eta vs tors. theta energy: -45.920
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -547.068223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.068223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.875719 (E_RNA)
where:
Base-Base interactions energy: -386.937
where: short stacking energy: -146.019
Base-Backbone interact. energy: -0.003
local terms energy: -161.595055
where:
bonds (distance) C4'-P energy: -28.014
bonds (distance) P-C4' energy: -29.710
flat angles C4'-P-C4' energy: -30.506
flat angles P-C4'-P energy: -24.481
tors. eta vs tors. theta energy: -48.884
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -545.918250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.918250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.202097 (E_RNA)
where:
Base-Base interactions energy: -379.435
where: short stacking energy: -152.720
Base-Backbone interact. energy: -0.001
local terms energy: -166.766158
where:
bonds (distance) C4'-P energy: -32.785
bonds (distance) P-C4' energy: -27.703
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -27.126
tors. eta vs tors. theta energy: -47.493
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: 1
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -514.163245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.163245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.691350 (E_RNA)
where:
Base-Base interactions energy: -362.512
where: short stacking energy: -134.463
Base-Backbone interact. energy: -0.002
local terms energy: -152.176774
where:
bonds (distance) C4'-P energy: -23.160
bonds (distance) P-C4' energy: -29.911
flat angles C4'-P-C4' energy: -30.415
flat angles P-C4'-P energy: -22.707
tors. eta vs tors. theta energy: -45.983
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: 4, replica: 8
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -528.377555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.377555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.165894 (E_RNA)
where:
Base-Base interactions energy: -374.699
where: short stacking energy: -152.452
Base-Backbone interact. energy: -0.001
local terms energy: -154.465781
where:
bonds (distance) C4'-P energy: -22.454
bonds (distance) P-C4' energy: -25.412
flat angles C4'-P-C4' energy: -33.765
flat angles P-C4'-P energy: -26.195
tors. eta vs tors. theta energy: -46.640
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -517.857537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.857537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.732592 (E_RNA)
where:
Base-Base interactions energy: -365.370
where: short stacking energy: -137.129
Base-Backbone interact. energy: -0.243
local terms energy: -153.119321
where:
bonds (distance) C4'-P energy: -35.197
bonds (distance) P-C4' energy: -18.451
flat angles C4'-P-C4' energy: -27.489
flat angles P-C4'-P energy: -23.619
tors. eta vs tors. theta energy: -48.362
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -496.322889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.322889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.720399 (E_RNA)
where:
Base-Base interactions energy: -362.118
where: short stacking energy: -135.805
Base-Backbone interact. energy: -0.011
local terms energy: -137.862115
where:
bonds (distance) C4'-P energy: -23.127
bonds (distance) P-C4' energy: -23.888
flat angles C4'-P-C4' energy: -27.344
flat angles P-C4'-P energy: -16.839
tors. eta vs tors. theta energy: -46.665
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.270 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -501.100047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.100047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.563418 (E_RNA)
where:
Base-Base interactions energy: -365.573
where: short stacking energy: -148.646
Base-Backbone interact. energy: -0.007
local terms energy: -135.983607
where:
bonds (distance) C4'-P energy: -18.527
bonds (distance) P-C4' energy: -19.501
flat angles C4'-P-C4' energy: -29.175
flat angles P-C4'-P energy: -21.520
tors. eta vs tors. theta energy: -47.261
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -505.651871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.651871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.897852 (E_RNA)
where:
Base-Base interactions energy: -357.910
where: short stacking energy: -142.886
Base-Backbone interact. energy: -0.005
local terms energy: -148.691627
where:
bonds (distance) C4'-P energy: -25.553
bonds (distance) P-C4' energy: -23.937
flat angles C4'-P-C4' energy: -31.052
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -46.090
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -452.519013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.519013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.980957 (E_RNA)
where:
Base-Base interactions energy: -327.788
where: short stacking energy: -121.898
Base-Backbone interact. energy: -0.037
local terms energy: -125.156550
where:
bonds (distance) C4'-P energy: -23.956
bonds (distance) P-C4' energy: -26.792
flat angles C4'-P-C4' energy: -23.338
flat angles P-C4'-P energy: -9.695
tors. eta vs tors. theta energy: -41.375
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -462.318856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.318856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.940176 (E_RNA)
where:
Base-Base interactions energy: -337.227
where: short stacking energy: -131.714
Base-Backbone interact. energy: 0.070
local terms energy: -125.783589
where:
bonds (distance) C4'-P energy: -15.003
bonds (distance) P-C4' energy: -25.922
flat angles C4'-P-C4' energy: -29.396
flat angles P-C4'-P energy: -14.814
tors. eta vs tors. theta energy: -40.648
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -548.909934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.909934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.037854 (E_RNA)
where:
Base-Base interactions energy: -385.601
where: short stacking energy: -143.256
Base-Backbone interact. energy: -0.001
local terms energy: -163.435383
where:
bonds (distance) C4'-P energy: -26.159
bonds (distance) P-C4' energy: -29.811
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -24.543
tors. eta vs tors. theta energy: -49.985
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: 2
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -536.238088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.238088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.547165 (E_RNA)
where:
Base-Base interactions energy: -387.513
where: short stacking energy: -150.470
Base-Backbone interact. energy: -0.002
local terms energy: -149.032851
where:
bonds (distance) C4'-P energy: -26.836
bonds (distance) P-C4' energy: -26.576
flat angles C4'-P-C4' energy: -29.826
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -46.701
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: 8
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -533.156046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.156046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.662785 (E_RNA)
where:
Base-Base interactions energy: -377.579
where: short stacking energy: -147.392
Base-Backbone interact. energy: -0.001
local terms energy: -156.082167
where:
bonds (distance) C4'-P energy: -27.112
bonds (distance) P-C4' energy: -26.675
flat angles C4'-P-C4' energy: -31.110
flat angles P-C4'-P energy: -24.235
tors. eta vs tors. theta energy: -46.951
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: 1
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -503.433765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.433765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.729838 (E_RNA)
where:
Base-Base interactions energy: -360.654
where: short stacking energy: -138.469
Base-Backbone interact. energy: -0.338
local terms energy: -142.738223
where:
bonds (distance) C4'-P energy: -25.263
bonds (distance) P-C4' energy: -26.896
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -16.940
tors. eta vs tors. theta energy: -42.837
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: 5, replica: 6
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -523.996823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.996823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.665933 (E_RNA)
where:
Base-Base interactions energy: -375.119
where: short stacking energy: -145.697
Base-Backbone interact. energy: 0.564
local terms energy: -150.111516
where:
bonds (distance) C4'-P energy: -27.640
bonds (distance) P-C4' energy: -26.064
flat angles C4'-P-C4' energy: -28.447
flat angles P-C4'-P energy: -20.831
tors. eta vs tors. theta energy: -47.129
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: 392
Temperature: 1.150000
Total energy: -500.314548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.314548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.575016 (E_RNA)
where:
Base-Base interactions energy: -367.347
where: short stacking energy: -132.961
Base-Backbone interact. energy: -0.868
local terms energy: -132.360148
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -18.182
flat angles C4'-P-C4' energy: -27.643
flat angles P-C4'-P energy: -18.442
tors. eta vs tors. theta energy: -43.927
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -488.394757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.394757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.613806 (E_RNA)
where:
Base-Base interactions energy: -350.253
where: short stacking energy: -137.602
Base-Backbone interact. energy: -0.081
local terms energy: -138.280053
where:
bonds (distance) C4'-P energy: -25.439
bonds (distance) P-C4' energy: -20.739
flat angles C4'-P-C4' energy: -23.008
flat angles P-C4'-P energy: -23.481
tors. eta vs tors. theta energy: -45.614
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -500.977587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.977587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.209626 (E_RNA)
where:
Base-Base interactions energy: -362.745
where: short stacking energy: -140.261
Base-Backbone interact. energy: -0.027
local terms energy: -138.438082
where:
bonds (distance) C4'-P energy: -17.077
bonds (distance) P-C4' energy: -26.709
flat angles C4'-P-C4' energy: -30.905
flat angles P-C4'-P energy: -15.930
tors. eta vs tors. theta energy: -47.818
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -483.938164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.938164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.361413 (E_RNA)
where:
Base-Base interactions energy: -347.509
where: short stacking energy: -127.870
Base-Backbone interact. energy: -0.073
local terms energy: -136.779872
where:
bonds (distance) C4'-P energy: -18.305
bonds (distance) P-C4' energy: -34.780
flat angles C4'-P-C4' energy: -21.269
flat angles P-C4'-P energy: -18.932
tors. eta vs tors. theta energy: -43.495
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -456.941558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.941558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.633346 (E_RNA)
where:
Base-Base interactions energy: -329.852
where: short stacking energy: -118.736
Base-Backbone interact. energy: -0.414
local terms energy: -128.109877
where:
bonds (distance) C4'-P energy: -22.125
bonds (distance) P-C4' energy: -25.019
flat angles C4'-P-C4' energy: -27.501
flat angles P-C4'-P energy: -9.600
tors. eta vs tors. theta energy: -43.865
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -557.645941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.645941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.348940 (E_RNA)
where:
Base-Base interactions energy: -391.595
where: short stacking energy: -151.300
Base-Backbone interact. energy: -0.293
local terms energy: -166.461441
where:
bonds (distance) C4'-P energy: -33.918
bonds (distance) P-C4' energy: -27.658
flat angles C4'-P-C4' energy: -31.447
flat angles P-C4'-P energy: -25.825
tors. eta vs tors. theta energy: -47.614
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: 2, replica: 8
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -549.271076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.271076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.634812 (E_RNA)
where:
Base-Base interactions energy: -379.579
where: short stacking energy: -146.158
Base-Backbone interact. energy: -0.015
local terms energy: -170.040774
where:
bonds (distance) C4'-P energy: -29.849
bonds (distance) P-C4' energy: -30.174
flat angles C4'-P-C4' energy: -32.006
flat angles P-C4'-P energy: -27.212
tors. eta vs tors. theta energy: -50.799
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: 393
Temperature: 1.000000
Total energy: -531.928002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.928002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.661968 (E_RNA)
where:
Base-Base interactions energy: -368.307
where: short stacking energy: -142.717
Base-Backbone interact. energy: -0.599
local terms energy: -163.755823
where:
bonds (distance) C4'-P energy: -28.103
bonds (distance) P-C4' energy: -25.728
flat angles C4'-P-C4' energy: -34.877
flat angles P-C4'-P energy: -24.735
tors. eta vs tors. theta energy: -50.312
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -532.852116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.852116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.877526 (E_RNA)
where:
Base-Base interactions energy: -373.741
where: short stacking energy: -139.367
Base-Backbone interact. energy: -0.830
local terms energy: -158.306265
where:
bonds (distance) C4'-P energy: -31.456
bonds (distance) P-C4' energy: -23.432
flat angles C4'-P-C4' energy: -33.169
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -48.717
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: 5, replica: 1
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -508.626928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.626928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.682901 (E_RNA)
where:
Base-Base interactions energy: -374.676
where: short stacking energy: -142.408
Base-Backbone interact. energy: -0.001
local terms energy: -134.005968
where:
bonds (distance) C4'-P energy: -14.705
bonds (distance) P-C4' energy: -24.274
flat angles C4'-P-C4' energy: -27.711
flat angles P-C4'-P energy: -22.294
tors. eta vs tors. theta energy: -45.023
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -502.267939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.267939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.835602 (E_RNA)
where:
Base-Base interactions energy: -354.800
where: short stacking energy: -136.765
Base-Backbone interact. energy: -0.025
local terms energy: -148.010626
where:
bonds (distance) C4'-P energy: -22.424
bonds (distance) P-C4' energy: -26.626
flat angles C4'-P-C4' energy: -29.637
flat angles P-C4'-P energy: -23.741
tors. eta vs tors. theta energy: -45.582
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: 7, replica: 4
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -498.038306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.038306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.679775 (E_RNA)
where:
Base-Base interactions energy: -356.739
where: short stacking energy: -132.625
Base-Backbone interact. energy: -0.960
local terms energy: -142.221445
where:
bonds (distance) C4'-P energy: -23.360
bonds (distance) P-C4' energy: -26.358
flat angles C4'-P-C4' energy: -24.526
flat angles P-C4'-P energy: -23.262
tors. eta vs tors. theta energy: -44.714
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -488.510744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.510744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.512393 (E_RNA)
where:
Base-Base interactions energy: -361.037
where: short stacking energy: -145.070
Base-Backbone interact. energy: -0.087
local terms energy: -128.388427
where:
bonds (distance) C4'-P energy: -22.868
bonds (distance) P-C4' energy: -19.651
flat angles C4'-P-C4' energy: -22.308
flat angles P-C4'-P energy: -17.608
tors. eta vs tors. theta energy: -45.954
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: 9, replica: 9
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -493.546891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.546891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.919905 (E_RNA)
where:
Base-Base interactions energy: -354.787
where: short stacking energy: -139.473
Base-Backbone interact. energy: -0.044
local terms energy: -140.106483
where:
bonds (distance) C4'-P energy: -22.495
bonds (distance) P-C4' energy: -23.730
flat angles C4'-P-C4' energy: -27.564
flat angles P-C4'-P energy: -23.768
tors. eta vs tors. theta energy: -42.549
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -460.626498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.626498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.305781 (E_RNA)
where:
Base-Base interactions energy: -333.671
where: short stacking energy: -129.157
Base-Backbone interact. energy: -0.042
local terms energy: -127.593263
where:
bonds (distance) C4'-P energy: -25.320
bonds (distance) P-C4' energy: -22.646
flat angles C4'-P-C4' energy: -25.276
flat angles P-C4'-P energy: -12.972
tors. eta vs tors. theta energy: -41.378
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: 1, replica: 7
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -545.908814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.908814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.156458 (E_RNA)
where:
Base-Base interactions energy: -380.561
where: short stacking energy: -145.623
Base-Backbone interact. energy: -0.002
local terms energy: -165.592875
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -32.609
flat angles P-C4'-P energy: -23.653
tors. eta vs tors. theta energy: -50.126
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: 8
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -533.467491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.467491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.748672 (E_RNA)
where:
Base-Base interactions energy: -377.439
where: short stacking energy: -142.922
Base-Backbone interact. energy: -0.005
local terms energy: -156.584635
where:
bonds (distance) C4'-P energy: -28.212
bonds (distance) P-C4' energy: -27.016
flat angles C4'-P-C4' energy: -30.805
flat angles P-C4'-P energy: -21.297
tors. eta vs tors. theta energy: -49.255
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -525.153384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.153384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.044257 (E_RNA)
where:
Base-Base interactions energy: -375.867
where: short stacking energy: -145.754
Base-Backbone interact. energy: -0.961
local terms energy: -149.215987
where:
bonds (distance) C4'-P energy: -24.769
bonds (distance) P-C4' energy: -26.230
flat angles C4'-P-C4' energy: -31.031
flat angles P-C4'-P energy: -20.443
tors. eta vs tors. theta energy: -46.742
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -532.106673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.106673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.577327 (E_RNA)
where:
Base-Base interactions energy: -369.624
where: short stacking energy: -150.569
Base-Backbone interact. energy: 0.389
local terms energy: -163.341854
where:
bonds (distance) C4'-P energy: -30.601
bonds (distance) P-C4' energy: -28.235
flat angles C4'-P-C4' energy: -34.428
flat angles P-C4'-P energy: -22.523
tors. eta vs tors. theta energy: -47.555
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -511.482718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.482718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.806301 (E_RNA)
where:
Base-Base interactions energy: -369.702
where: short stacking energy: -145.294
Base-Backbone interact. energy: -0.021
local terms energy: -142.082386
where:
bonds (distance) C4'-P energy: -23.269
bonds (distance) P-C4' energy: -32.306
flat angles C4'-P-C4' energy: -20.323
flat angles P-C4'-P energy: -18.299
tors. eta vs tors. theta energy: -47.885
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: 6, replica: 10
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -504.266280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.266280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.588784 (E_RNA)
where:
Base-Base interactions energy: -360.868
where: short stacking energy: -134.223
Base-Backbone interact. energy: -0.059
local terms energy: -143.662294
where:
bonds (distance) C4'-P energy: -20.837
bonds (distance) P-C4' energy: -27.035
flat angles C4'-P-C4' energy: -30.408
flat angles P-C4'-P energy: -20.576
tors. eta vs tors. theta energy: -44.805
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -497.084957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.084957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.415796 (E_RNA)
where:
Base-Base interactions energy: -367.714
where: short stacking energy: -145.714
Base-Backbone interact. energy: -0.004
local terms energy: -129.697923
where:
bonds (distance) C4'-P energy: -18.378
bonds (distance) P-C4' energy: -22.188
flat angles C4'-P-C4' energy: -22.734
flat angles P-C4'-P energy: -19.558
tors. eta vs tors. theta energy: -46.841
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: 5
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -502.707954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.707954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.161938 (E_RNA)
where:
Base-Base interactions energy: -364.332
where: short stacking energy: -140.187
Base-Backbone interact. energy: -0.002
local terms energy: -138.827813
where:
bonds (distance) C4'-P energy: -24.539
bonds (distance) P-C4' energy: -16.249
flat angles C4'-P-C4' energy: -29.916
flat angles P-C4'-P energy: -22.347
tors. eta vs tors. theta energy: -45.777
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -462.709526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.709526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.540013 (E_RNA)
where:
Base-Base interactions energy: -338.500
where: short stacking energy: -136.357
Base-Backbone interact. energy: -0.028
local terms energy: -125.244870
where:
bonds (distance) C4'-P energy: -23.616
bonds (distance) P-C4' energy: -18.563
flat angles C4'-P-C4' energy: -25.302
flat angles P-C4'-P energy: -12.925
tors. eta vs tors. theta energy: -44.839
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -474.976606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.976606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.793125 (E_RNA)
where:
Base-Base interactions energy: -348.203
where: short stacking energy: -138.883
Base-Backbone interact. energy: 0.264
local terms energy: -127.853285
where:
bonds (distance) C4'-P energy: -17.174
bonds (distance) P-C4' energy: -24.556
flat angles C4'-P-C4' energy: -23.026
flat angles P-C4'-P energy: -19.492
tors. eta vs tors. theta energy: -43.607
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -539.403085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.403085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.768736 (E_RNA)
where:
Base-Base interactions energy: -383.514
where: short stacking energy: -148.668
Base-Backbone interact. energy: -0.492
local terms energy: -155.762448
where:
bonds (distance) C4'-P energy: -23.479
bonds (distance) P-C4' energy: -27.593
flat angles C4'-P-C4' energy: -30.463
flat angles P-C4'-P energy: -26.064
tors. eta vs tors. theta energy: -48.163
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: 2, replica: 6
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -538.851746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.851746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.180897 (E_RNA)
where:
Base-Base interactions energy: -379.368
where: short stacking energy: -150.756
Base-Backbone interact. energy: -0.001
local terms energy: -159.811690
where:
bonds (distance) C4'-P energy: -22.906
bonds (distance) P-C4' energy: -26.956
flat angles C4'-P-C4' energy: -34.388
flat angles P-C4'-P energy: -26.642
tors. eta vs tors. theta energy: -48.921
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -540.694782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.694782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.863765 (E_RNA)
where:
Base-Base interactions energy: -378.726
where: short stacking energy: -147.915
Base-Backbone interact. energy: -0.000
local terms energy: -162.137604
where:
bonds (distance) C4'-P energy: -26.201
bonds (distance) P-C4' energy: -27.872
flat angles C4'-P-C4' energy: -32.976
flat angles P-C4'-P energy: -25.699
tors. eta vs tors. theta energy: -49.390
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: 1
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -520.399446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.399446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.559249 (E_RNA)
where:
Base-Base interactions energy: -371.313
where: short stacking energy: -136.280
Base-Backbone interact. energy: 0.629
local terms energy: -149.874997
where:
bonds (distance) C4'-P energy: -26.749
bonds (distance) P-C4' energy: -28.612
flat angles C4'-P-C4' energy: -26.935
flat angles P-C4'-P energy: -21.653
tors. eta vs tors. theta energy: -45.926
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: 5, replica: 2
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -525.516989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.516989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.040477 (E_RNA)
where:
Base-Base interactions energy: -376.527
where: short stacking energy: -146.220
Base-Backbone interact. energy: -0.212
local terms energy: -149.301505
where:
bonds (distance) C4'-P energy: -22.003
bonds (distance) P-C4' energy: -25.727
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -47.626
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -505.913808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.913808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.395924 (E_RNA)
where:
Base-Base interactions energy: -364.817
where: short stacking energy: -144.536
Base-Backbone interact. energy: -0.024
local terms energy: -142.555140
where:
bonds (distance) C4'-P energy: -26.751
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -20.595
tors. eta vs tors. theta energy: -46.555
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -508.119518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.119518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.421461 (E_RNA)
where:
Base-Base interactions energy: -361.124
where: short stacking energy: -138.722
Base-Backbone interact. energy: -0.075
local terms energy: -147.285950
where:
bonds (distance) C4'-P energy: -26.329
bonds (distance) P-C4' energy: -27.351
flat angles C4'-P-C4' energy: -27.970
flat angles P-C4'-P energy: -20.312
tors. eta vs tors. theta energy: -45.324
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -489.172480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.172480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.089227 (E_RNA)
where:
Base-Base interactions energy: -343.110
where: short stacking energy: -134.987
Base-Backbone interact. energy: -0.216
local terms energy: -146.763177
where:
bonds (distance) C4'-P energy: -27.904
bonds (distance) P-C4' energy: -29.670
flat angles C4'-P-C4' energy: -30.375
flat angles P-C4'-P energy: -18.885
tors. eta vs tors. theta energy: -39.929
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: 9, replica: 3
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -477.679552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.679552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.478143 (E_RNA)
where:
Base-Base interactions energy: -347.989
where: short stacking energy: -138.354
Base-Backbone interact. energy: -0.453
local terms energy: -130.036117
where:
bonds (distance) C4'-P energy: -16.979
bonds (distance) P-C4' energy: -20.875
flat angles C4'-P-C4' energy: -31.357
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: -40.546
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -467.208094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.208094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.011457 (E_RNA)
where:
Base-Base interactions energy: -338.596
where: short stacking energy: -126.946
Base-Backbone interact. energy: -0.059
local terms energy: -131.762810
where:
bonds (distance) C4'-P energy: -21.859
bonds (distance) P-C4' energy: -19.453
flat angles C4'-P-C4' energy: -26.986
flat angles P-C4'-P energy: -18.768
tors. eta vs tors. theta energy: -44.696
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -553.544914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.544914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.608013 (E_RNA)
where:
Base-Base interactions energy: -396.527
where: short stacking energy: -151.590
Base-Backbone interact. energy: -0.001
local terms energy: -157.347659
where:
bonds (distance) C4'-P energy: -25.953
bonds (distance) P-C4' energy: -26.403
flat angles C4'-P-C4' energy: -34.310
flat angles P-C4'-P energy: -22.621
tors. eta vs tors. theta energy: -48.061
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -537.607866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.607866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.825398 (E_RNA)
where:
Base-Base interactions energy: -378.835
where: short stacking energy: -148.818
Base-Backbone interact. energy: -0.068
local terms energy: -159.922478
where:
bonds (distance) C4'-P energy: -27.559
bonds (distance) P-C4' energy: -25.695
flat angles C4'-P-C4' energy: -31.848
flat angles P-C4'-P energy: -23.558
tors. eta vs tors. theta energy: -51.263
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -534.483786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.483786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.712834 (E_RNA)
where:
Base-Base interactions energy: -380.675
where: short stacking energy: -147.691
Base-Backbone interact. energy: 1.431
local terms energy: -155.469050
where:
bonds (distance) C4'-P energy: -27.525
bonds (distance) P-C4' energy: -23.868
flat angles C4'-P-C4' energy: -33.787
flat angles P-C4'-P energy: -21.450
tors. eta vs tors. theta energy: -48.839
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -522.869621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.869621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.389930 (E_RNA)
where:
Base-Base interactions energy: -375.229
where: short stacking energy: -145.265
Base-Backbone interact. energy: -0.001
local terms energy: -148.159389
where:
bonds (distance) C4'-P energy: -18.393
bonds (distance) P-C4' energy: -29.998
flat angles C4'-P-C4' energy: -30.973
flat angles P-C4'-P energy: -20.861
tors. eta vs tors. theta energy: -47.933
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -520.906687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.906687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.216076 (E_RNA)
where:
Base-Base interactions energy: -369.109
where: short stacking energy: -144.621
Base-Backbone interact. energy: -0.001
local terms energy: -152.105888
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -24.234
flat angles C4'-P-C4' energy: -28.849
flat angles P-C4'-P energy: -26.339
tors. eta vs tors. theta energy: -45.659
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -519.627051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.627051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.276684 (E_RNA)
where:
Base-Base interactions energy: -370.186
where: short stacking energy: -139.747
Base-Backbone interact. energy: -0.004
local terms energy: -150.086250
where:
bonds (distance) C4'-P energy: -21.982
bonds (distance) P-C4' energy: -20.124
flat angles C4'-P-C4' energy: -31.641
flat angles P-C4'-P energy: -27.588
tors. eta vs tors. theta energy: -48.751
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -498.716956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.716956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.076531 (E_RNA)
where:
Base-Base interactions energy: -357.515
where: short stacking energy: -141.111
Base-Backbone interact. energy: -0.232
local terms energy: -141.775654
where:
bonds (distance) C4'-P energy: -22.919
bonds (distance) P-C4' energy: -26.794
flat angles C4'-P-C4' energy: -28.504
flat angles P-C4'-P energy: -21.100
tors. eta vs tors. theta energy: -42.458
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -501.476506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.476506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.975981 (E_RNA)
where:
Base-Base interactions energy: -365.029
where: short stacking energy: -136.838
Base-Backbone interact. energy: -0.034
local terms energy: -136.912732
where:
bonds (distance) C4'-P energy: -17.359
bonds (distance) P-C4' energy: -27.313
flat angles C4'-P-C4' energy: -26.839
flat angles P-C4'-P energy: -20.373
tors. eta vs tors. theta energy: -45.029
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -468.430463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.430463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.643972 (E_RNA)
where:
Base-Base interactions energy: -349.593
where: short stacking energy: -136.886
Base-Backbone interact. energy: -0.009
local terms energy: -119.389976
where:
bonds (distance) C4'-P energy: -23.697
bonds (distance) P-C4' energy: -16.651
flat angles C4'-P-C4' energy: -22.238
flat angles P-C4'-P energy: -15.983
tors. eta vs tors. theta energy: -40.821
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -465.772570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.772570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.342589 (E_RNA)
where:
Base-Base interactions energy: -345.599
where: short stacking energy: -133.017
Base-Backbone interact. energy: -0.827
local terms energy: -119.916309
where:
bonds (distance) C4'-P energy: -22.800
bonds (distance) P-C4' energy: -20.779
flat angles C4'-P-C4' energy: -19.797
flat angles P-C4'-P energy: -15.776
tors. eta vs tors. theta energy: -40.764
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: 6
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -560.785663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.785663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.497262 (E_RNA)
where:
Base-Base interactions energy: -396.808
where: short stacking energy: -154.963
Base-Backbone interact. energy: -0.005
local terms energy: -164.684780
where:
bonds (distance) C4'-P energy: -30.859
bonds (distance) P-C4' energy: -23.944
flat angles C4'-P-C4' energy: -35.164
flat angles P-C4'-P energy: -24.906
tors. eta vs tors. theta energy: -49.812
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -547.591880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.591880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.730219 (E_RNA)
where:
Base-Base interactions energy: -387.345
where: short stacking energy: -149.918
Base-Backbone interact. energy: 0.608
local terms energy: -160.992972
where:
bonds (distance) C4'-P energy: -25.635
bonds (distance) P-C4' energy: -33.095
flat angles C4'-P-C4' energy: -31.775
flat angles P-C4'-P energy: -19.331
tors. eta vs tors. theta energy: -51.157
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: 7
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -525.590960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.590960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.875446 (E_RNA)
where:
Base-Base interactions energy: -368.663
where: short stacking energy: -139.207
Base-Backbone interact. energy: -0.281
local terms energy: -156.931075
where:
bonds (distance) C4'-P energy: -29.638
bonds (distance) P-C4' energy: -31.410
flat angles C4'-P-C4' energy: -24.277
flat angles P-C4'-P energy: -23.143
tors. eta vs tors. theta energy: -48.464
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: 8
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -530.980860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.980860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.329217 (E_RNA)
where:
Base-Base interactions energy: -375.872
where: short stacking energy: -142.115
Base-Backbone interact. energy: -0.003
local terms energy: -155.453682
where:
bonds (distance) C4'-P energy: -26.084
bonds (distance) P-C4' energy: -23.683
flat angles C4'-P-C4' energy: -32.008
flat angles P-C4'-P energy: -22.435
tors. eta vs tors. theta energy: -51.244
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: 2
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -509.830819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.830819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.452854 (E_RNA)
where:
Base-Base interactions energy: -361.761
where: short stacking energy: -144.082
Base-Backbone interact. energy: -0.018
local terms energy: -148.674507
where:
bonds (distance) C4'-P energy: -20.547
bonds (distance) P-C4' energy: -27.542
flat angles C4'-P-C4' energy: -30.771
flat angles P-C4'-P energy: -20.550
tors. eta vs tors. theta energy: -49.263
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -502.322564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.322564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.857242 (E_RNA)
where:
Base-Base interactions energy: -349.946
where: short stacking energy: -134.148
Base-Backbone interact. energy: -0.219
local terms energy: -152.692128
where:
bonds (distance) C4'-P energy: -26.251
bonds (distance) P-C4' energy: -29.782
flat angles C4'-P-C4' energy: -28.871
flat angles P-C4'-P energy: -20.974
tors. eta vs tors. theta energy: -46.814
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -496.628795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.628795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.193799 (E_RNA)
where:
Base-Base interactions energy: -342.205
where: short stacking energy: -129.161
Base-Backbone interact. energy: -0.007
local terms energy: -154.981129
where:
bonds (distance) C4'-P energy: -26.687
bonds (distance) P-C4' energy: -29.458
flat angles C4'-P-C4' energy: -32.743
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -44.999
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -496.861637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.861637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.946492 (E_RNA)
where:
Base-Base interactions energy: -355.485
where: short stacking energy: -135.467
Base-Backbone interact. energy: -0.054
local terms energy: -141.406604
where:
bonds (distance) C4'-P energy: -26.256
bonds (distance) P-C4' energy: -20.781
flat angles C4'-P-C4' energy: -29.642
flat angles P-C4'-P energy: -19.547
tors. eta vs tors. theta energy: -45.181
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: 9
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -477.592729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.592729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.114572 (E_RNA)
where:
Base-Base interactions energy: -338.575
where: short stacking energy: -129.182
Base-Backbone interact. energy: -0.094
local terms energy: -139.445250
where:
bonds (distance) C4'-P energy: -25.981
bonds (distance) P-C4' energy: -25.679
flat angles C4'-P-C4' energy: -29.543
flat angles P-C4'-P energy: -17.399
tors. eta vs tors. theta energy: -40.843
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: 10, replica: 3
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -460.122787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.122787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.906814 (E_RNA)
where:
Base-Base interactions energy: -331.063
where: short stacking energy: -121.234
Base-Backbone interact. energy: -0.122
local terms energy: -129.722458
where:
bonds (distance) C4'-P energy: -26.555
bonds (distance) P-C4' energy: -14.697
flat angles C4'-P-C4' energy: -27.566
flat angles P-C4'-P energy: -19.708
tors. eta vs tors. theta energy: -41.197
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -551.930704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.930704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.427375 (E_RNA)
where:
Base-Base interactions energy: -377.135
where: short stacking energy: -152.258
Base-Backbone interact. energy: -0.029
local terms energy: -175.263205
where:
bonds (distance) C4'-P energy: -29.445
bonds (distance) P-C4' energy: -34.061
flat angles C4'-P-C4' energy: -33.346
flat angles P-C4'-P energy: -27.855
tors. eta vs tors. theta energy: -50.557
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: 2, replica: 1
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -546.185187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.185187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.709213 (E_RNA)
where:
Base-Base interactions energy: -373.571
where: short stacking energy: -146.029
Base-Backbone interact. energy: -0.002
local terms energy: -173.135285
where:
bonds (distance) C4'-P energy: -32.725
bonds (distance) P-C4' energy: -29.509
flat angles C4'-P-C4' energy: -33.892
flat angles P-C4'-P energy: -26.505
tors. eta vs tors. theta energy: -50.504
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -534.013892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.013892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.499664 (E_RNA)
where:
Base-Base interactions energy: -375.406
where: short stacking energy: -142.004
Base-Backbone interact. energy: -0.000
local terms energy: -160.093874
where:
bonds (distance) C4'-P energy: -28.324
bonds (distance) P-C4' energy: -27.037
flat angles C4'-P-C4' energy: -30.161
flat angles P-C4'-P energy: -25.162
tors. eta vs tors. theta energy: -49.411
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -532.576268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.576268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.142196 (E_RNA)
where:
Base-Base interactions energy: -379.475
where: short stacking energy: -151.927
Base-Backbone interact. energy: -0.024
local terms energy: -153.642936
where:
bonds (distance) C4'-P energy: -29.098
bonds (distance) P-C4' energy: -23.891
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -18.837
tors. eta vs tors. theta energy: -48.802
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -516.469201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.469201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.669301 (E_RNA)
where:
Base-Base interactions energy: -375.204
where: short stacking energy: -147.101
Base-Backbone interact. energy: -0.013
local terms energy: -141.452787
where:
bonds (distance) C4'-P energy: -22.754
bonds (distance) P-C4' energy: -27.985
flat angles C4'-P-C4' energy: -24.051
flat angles P-C4'-P energy: -19.273
tors. eta vs tors. theta energy: -47.390
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -517.119196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.119196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.182483 (E_RNA)
where:
Base-Base interactions energy: -355.121
where: short stacking energy: -137.141
Base-Backbone interact. energy: -0.125
local terms energy: -162.519732
where:
bonds (distance) C4'-P energy: -27.603
bonds (distance) P-C4' energy: -31.019
flat angles C4'-P-C4' energy: -32.650
flat angles P-C4'-P energy: -22.762
tors. eta vs tors. theta energy: -48.486
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -504.755502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.755502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.634307 (E_RNA)
where:
Base-Base interactions energy: -364.012
where: short stacking energy: -136.383
Base-Backbone interact. energy: -0.008
local terms energy: -142.614336
where:
bonds (distance) C4'-P energy: -21.244
bonds (distance) P-C4' energy: -26.665
flat angles C4'-P-C4' energy: -25.048
flat angles P-C4'-P energy: -19.328
tors. eta vs tors. theta energy: -50.329
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -482.237189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.237189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.495204 (E_RNA)
where:
Base-Base interactions energy: -337.562
where: short stacking energy: -123.550
Base-Backbone interact. energy: -0.003
local terms energy: -144.930248
where:
bonds (distance) C4'-P energy: -23.703
bonds (distance) P-C4' energy: -28.414
flat angles C4'-P-C4' energy: -27.051
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -46.106
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: 3
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -484.473503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.473503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.241115 (E_RNA)
where:
Base-Base interactions energy: -355.469
where: short stacking energy: -133.844
Base-Backbone interact. energy: 0.304
local terms energy: -130.076404
where:
bonds (distance) C4'-P energy: -17.543
bonds (distance) P-C4' energy: -27.192
flat angles C4'-P-C4' energy: -23.968
flat angles P-C4'-P energy: -17.385
tors. eta vs tors. theta energy: -43.988
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: 10, replica: 9
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -466.483517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.483517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.426508 (E_RNA)
where:
Base-Base interactions energy: -341.666
where: short stacking energy: -131.733
Base-Backbone interact. energy: -0.071
local terms energy: -126.718834
where:
bonds (distance) C4'-P energy: -18.869
bonds (distance) P-C4' energy: -23.937
flat angles C4'-P-C4' energy: -24.891
flat angles P-C4'-P energy: -16.555
tors. eta vs tors. theta energy: -42.467
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -545.669968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.669968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.182283 (E_RNA)
where:
Base-Base interactions energy: -384.646
where: short stacking energy: -150.744
Base-Backbone interact. energy: -0.045
local terms energy: -162.490952
where:
bonds (distance) C4'-P energy: -26.861
bonds (distance) P-C4' energy: -30.561
flat angles C4'-P-C4' energy: -33.769
flat angles P-C4'-P energy: -21.356
tors. eta vs tors. theta energy: -49.944
Dist. restrs. and SS energy: 1.512 (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: 399
Temperature: 0.950000
Total energy: -540.327902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.327902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.473642 (E_RNA)
where:
Base-Base interactions energy: -377.432
where: short stacking energy: -152.146
Base-Backbone interact. energy: -0.001
local terms energy: -163.040315
where:
bonds (distance) C4'-P energy: -29.610
bonds (distance) P-C4' energy: -25.164
flat angles C4'-P-C4' energy: -32.371
flat angles P-C4'-P energy: -27.044
tors. eta vs tors. theta energy: -48.851
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -528.858396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.858396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.070458 (E_RNA)
where:
Base-Base interactions energy: -367.728
where: short stacking energy: -144.148
Base-Backbone interact. energy: -0.976
local terms energy: -160.579123
where:
bonds (distance) C4'-P energy: -30.569
bonds (distance) P-C4' energy: -30.560
flat angles C4'-P-C4' energy: -29.968
flat angles P-C4'-P energy: -21.772
tors. eta vs tors. theta energy: -47.710
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -532.317281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.317281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.698745 (E_RNA)
where:
Base-Base interactions energy: -383.749
where: short stacking energy: -149.643
Base-Backbone interact. energy: -0.001
local terms energy: -148.948682
where:
bonds (distance) C4'-P energy: -25.160
bonds (distance) P-C4' energy: -23.430
flat angles C4'-P-C4' energy: -29.450
flat angles P-C4'-P energy: -25.234
tors. eta vs tors. theta energy: -45.675
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: 7
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -516.558298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.558298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.839576 (E_RNA)
where:
Base-Base interactions energy: -371.752
where: short stacking energy: -143.554
Base-Backbone interact. energy: -0.006
local terms energy: -146.024162
where:
bonds (distance) C4'-P energy: -23.716
bonds (distance) P-C4' energy: -26.471
flat angles C4'-P-C4' energy: -30.161
flat angles P-C4'-P energy: -20.463
tors. eta vs tors. theta energy: -45.214
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -515.367920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.367920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.565419 (E_RNA)
where:
Base-Base interactions energy: -363.799
where: short stacking energy: -139.846
Base-Backbone interact. energy: -0.003
local terms energy: -151.763127
where:
bonds (distance) C4'-P energy: -23.446
bonds (distance) P-C4' energy: -26.211
flat angles C4'-P-C4' energy: -31.088
flat angles P-C4'-P energy: -21.315
tors. eta vs tors. theta energy: -49.703
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: 2
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -502.368691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.368691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.928829 (E_RNA)
where:
Base-Base interactions energy: -354.047
where: short stacking energy: -134.112
Base-Backbone interact. energy: -0.816
local terms energy: -148.065307
where:
bonds (distance) C4'-P energy: -27.087
bonds (distance) P-C4' energy: -23.104
flat angles C4'-P-C4' energy: -31.251
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -43.804
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -489.587709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.587709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.434553 (E_RNA)
where:
Base-Base interactions energy: -352.264
where: short stacking energy: -132.832
Base-Backbone interact. energy: -0.135
local terms energy: -138.036087
where:
bonds (distance) C4'-P energy: -24.400
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -27.180
flat angles P-C4'-P energy: -14.206
tors. eta vs tors. theta energy: -43.338
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -471.739678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.739678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.186576 (E_RNA)
where:
Base-Base interactions energy: -332.786
where: short stacking energy: -127.692
Base-Backbone interact. energy: -0.003
local terms energy: -139.397965
where:
bonds (distance) C4'-P energy: -27.095
bonds (distance) P-C4' energy: -17.032
flat angles C4'-P-C4' energy: -27.230
flat angles P-C4'-P energy: -20.460
tors. eta vs tors. theta energy: -47.581
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -461.525031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.525031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.181045 (E_RNA)
where:
Base-Base interactions energy: -316.769
where: short stacking energy: -123.787
Base-Backbone interact. energy: 0.197
local terms energy: -145.608688
where:
bonds (distance) C4'-P energy: -24.055
bonds (distance) P-C4' energy: -32.209
flat angles C4'-P-C4' energy: -28.941
flat angles P-C4'-P energy: -21.752
tors. eta vs tors. theta energy: -38.652
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: 400
Temperature: 0.900000
Total energy: -549.082996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.082996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.513685 (E_RNA)
where:
Base-Base interactions energy: -387.870
where: short stacking energy: -153.427
Base-Backbone interact. energy: -0.001
local terms energy: -161.642599
where:
bonds (distance) C4'-P energy: -23.167
bonds (distance) P-C4' energy: -31.393
flat angles C4'-P-C4' energy: -36.126
flat angles P-C4'-P energy: -21.615
tors. eta vs tors. theta energy: -49.342
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: 400
Temperature: 0.950000
Total energy: -537.689841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.689841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.110270 (E_RNA)
where:
Base-Base interactions energy: -387.856
where: short stacking energy: -150.770
Base-Backbone interact. energy: -0.001
local terms energy: -150.253673
where:
bonds (distance) C4'-P energy: -19.656
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -28.997
flat angles P-C4'-P energy: -23.491
tors. eta vs tors. theta energy: -49.103
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -526.294677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.294677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.772841 (E_RNA)
where:
Base-Base interactions energy: -380.668
where: short stacking energy: -145.150
Base-Backbone interact. energy: -0.053
local terms energy: -146.051260
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -23.641
flat angles C4'-P-C4' energy: -28.742
flat angles P-C4'-P energy: -21.486
tors. eta vs tors. theta energy: -46.717
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -519.741948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.741948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.917946 (E_RNA)
where:
Base-Base interactions energy: -369.998
where: short stacking energy: -145.727
Base-Backbone interact. energy: -0.012
local terms energy: -149.907359
where:
bonds (distance) C4'-P energy: -28.925
bonds (distance) P-C4' energy: -26.981
flat angles C4'-P-C4' energy: -24.203
flat angles P-C4'-P energy: -21.585
tors. eta vs tors. theta energy: -48.213
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: 4
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -515.342752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.342752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.796911 (E_RNA)
where:
Base-Base interactions energy: -360.525
where: short stacking energy: -142.088
Base-Backbone interact. energy: -0.001
local terms energy: -155.858375
where:
bonds (distance) C4'-P energy: -17.799
bonds (distance) P-C4' energy: -35.089
flat angles C4'-P-C4' energy: -32.883
flat angles P-C4'-P energy: -24.076
tors. eta vs tors. theta energy: -46.011
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -515.174355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.174355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.437508 (E_RNA)
where:
Base-Base interactions energy: -367.515
where: short stacking energy: -143.070
Base-Backbone interact. energy: -0.002
local terms energy: -147.920595
where:
bonds (distance) C4'-P energy: -22.994
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -31.231
flat angles P-C4'-P energy: -18.300
tors. eta vs tors. theta energy: -46.651
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: 3
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -497.382806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.382806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.464077 (E_RNA)
where:
Base-Base interactions energy: -357.740
where: short stacking energy: -141.361
Base-Backbone interact. energy: -0.047
local terms energy: -140.677041
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -18.819
flat angles C4'-P-C4' energy: -26.567
flat angles P-C4'-P energy: -19.085
tors. eta vs tors. theta energy: -48.974
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -497.055043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.055043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.531084 (E_RNA)
where:
Base-Base interactions energy: -368.118
where: short stacking energy: -148.792
Base-Backbone interact. energy: -0.003
local terms energy: -130.409357
where:
bonds (distance) C4'-P energy: -16.891
bonds (distance) P-C4' energy: -20.171
flat angles C4'-P-C4' energy: -30.098
flat angles P-C4'-P energy: -16.754
tors. eta vs tors. theta energy: -46.495
Dist. restrs. and SS energy: 1.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -489.674982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.674982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.869566 (E_RNA)
where:
Base-Base interactions energy: -354.993
where: short stacking energy: -134.540
Base-Backbone interact. energy: -0.130
local terms energy: -136.462346
where:
bonds (distance) C4'-P energy: -21.252
bonds (distance) P-C4' energy: -23.358
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -16.305
tors. eta vs tors. theta energy: -44.576
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -467.469856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.469856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.787458 (E_RNA)
where:
Base-Base interactions energy: -331.873
where: short stacking energy: -122.060
Base-Backbone interact. energy: -0.034
local terms energy: -135.879989
where:
bonds (distance) C4'-P energy: -21.603
bonds (distance) P-C4' energy: -26.573
flat angles C4'-P-C4' energy: -26.604
flat angles P-C4'-P energy: -19.304
tors. eta vs tors. theta energy: -41.796
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: 1, replica: 1
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -546.470123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.470123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.980443 (E_RNA)
where:
Base-Base interactions energy: -379.445
where: short stacking energy: -148.690
Base-Backbone interact. energy: -0.007
local terms energy: -167.528042
where:
bonds (distance) C4'-P energy: -29.084
bonds (distance) P-C4' energy: -30.280
flat angles C4'-P-C4' energy: -33.318
flat angles P-C4'-P energy: -28.338
tors. eta vs tors. theta energy: -46.508
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -544.572189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.572189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.667530 (E_RNA)
where:
Base-Base interactions energy: -384.813
where: short stacking energy: -156.320
Base-Backbone interact. energy: -0.006
local terms energy: -159.848917
where:
bonds (distance) C4'-P energy: -26.397
bonds (distance) P-C4' energy: -27.221
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -25.811
tors. eta vs tors. theta energy: -48.196
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: 5
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -519.110384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.110384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.338141 (E_RNA)
where:
Base-Base interactions energy: -364.320
where: short stacking energy: -145.282
Base-Backbone interact. energy: -0.001
local terms energy: -155.017533
where:
bonds (distance) C4'-P energy: -27.328
bonds (distance) P-C4' energy: -26.350
flat angles C4'-P-C4' energy: -32.827
flat angles P-C4'-P energy: -20.486
tors. eta vs tors. theta energy: -48.026
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: 4, replica: 4
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -511.621389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.621389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.031987 (E_RNA)
where:
Base-Base interactions energy: -378.537
where: short stacking energy: -151.310
Base-Backbone interact. energy: -0.003
local terms energy: -133.492492
where:
bonds (distance) C4'-P energy: -21.315
bonds (distance) P-C4' energy: -18.714
flat angles C4'-P-C4' energy: -24.807
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -46.415
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: 5, replica: 8
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -522.949123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.949123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.304679 (E_RNA)
where:
Base-Base interactions energy: -374.881
where: short stacking energy: -146.319
Base-Backbone interact. energy: -0.001
local terms energy: -148.422347
where:
bonds (distance) C4'-P energy: -22.491
bonds (distance) P-C4' energy: -25.604
flat angles C4'-P-C4' energy: -33.135
flat angles P-C4'-P energy: -17.961
tors. eta vs tors. theta energy: -49.232
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: 3
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -499.586337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.586337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.813101 (E_RNA)
where:
Base-Base interactions energy: -350.049
where: short stacking energy: -134.706
Base-Backbone interact. energy: -0.018
local terms energy: -151.355200
where:
bonds (distance) C4'-P energy: -23.137
bonds (distance) P-C4' energy: -29.274
flat angles C4'-P-C4' energy: -28.524
flat angles P-C4'-P energy: -23.397
tors. eta vs tors. theta energy: -47.024
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -498.395182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.395182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.703747 (E_RNA)
where:
Base-Base interactions energy: -364.662
where: short stacking energy: -138.997
Base-Backbone interact. energy: -0.005
local terms energy: -134.036969
where:
bonds (distance) C4'-P energy: -16.701
bonds (distance) P-C4' energy: -25.528
flat angles C4'-P-C4' energy: -28.822
flat angles P-C4'-P energy: -22.275
tors. eta vs tors. theta energy: -40.711
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: 401
Temperature: 1.250000
Total energy: -494.986406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.986406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.863044 (E_RNA)
where:
Base-Base interactions energy: -350.799
where: short stacking energy: -137.688
Base-Backbone interact. energy: -0.859
local terms energy: -144.205606
where:
bonds (distance) C4'-P energy: -24.966
bonds (distance) P-C4' energy: -24.767
flat angles C4'-P-C4' energy: -28.908
flat angles P-C4'-P energy: -23.848
tors. eta vs tors. theta energy: -41.716
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -491.306359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.306359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.599565 (E_RNA)
where:
Base-Base interactions energy: -358.082
where: short stacking energy: -142.093
Base-Backbone interact. energy: -0.004
local terms energy: -134.358388
where:
bonds (distance) C4'-P energy: -19.682
bonds (distance) P-C4' energy: -28.397
flat angles C4'-P-C4' energy: -24.269
flat angles P-C4'-P energy: -15.937
tors. eta vs tors. theta energy: -46.074
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -464.461900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.461900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.885223 (E_RNA)
where:
Base-Base interactions energy: -342.430
where: short stacking energy: -128.612
Base-Backbone interact. energy: -0.227
local terms energy: -122.228123
where:
bonds (distance) C4'-P energy: -26.077
bonds (distance) P-C4' energy: -15.400
flat angles C4'-P-C4' energy: -23.080
flat angles P-C4'-P energy: -18.800
tors. eta vs tors. theta energy: -38.871
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -553.435837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.435837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.527150 (E_RNA)
where:
Base-Base interactions energy: -389.826
where: short stacking energy: -146.649
Base-Backbone interact. energy: -0.005
local terms energy: -163.695481
where:
bonds (distance) C4'-P energy: -23.911
bonds (distance) P-C4' energy: -28.164
flat angles C4'-P-C4' energy: -34.201
flat angles P-C4'-P energy: -27.213
tors. eta vs tors. theta energy: -50.207
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: 1
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -540.882105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.882105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.430926 (E_RNA)
where:
Base-Base interactions energy: -380.192
where: short stacking energy: -157.470
Base-Backbone interact. energy: -0.414
local terms energy: -160.824842
where:
bonds (distance) C4'-P energy: -21.481
bonds (distance) P-C4' energy: -30.480
flat angles C4'-P-C4' energy: -32.148
flat angles P-C4'-P energy: -26.200
tors. eta vs tors. theta energy: -50.516
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: 5
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -527.019999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.019999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.960029 (E_RNA)
where:
Base-Base interactions energy: -371.062
where: short stacking energy: -139.807
Base-Backbone interact. energy: -0.011
local terms energy: -156.887188
where:
bonds (distance) C4'-P energy: -27.865
bonds (distance) P-C4' energy: -26.976
flat angles C4'-P-C4' energy: -31.263
flat angles P-C4'-P energy: -24.995
tors. eta vs tors. theta energy: -45.789
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: 4, replica: 4
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -523.667813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.667813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.350226 (E_RNA)
where:
Base-Base interactions energy: -367.138
where: short stacking energy: -142.065
Base-Backbone interact. energy: -0.005
local terms energy: -157.207334
where:
bonds (distance) C4'-P energy: -28.147
bonds (distance) P-C4' energy: -29.435
flat angles C4'-P-C4' energy: -31.953
flat angles P-C4'-P energy: -20.998
tors. eta vs tors. theta energy: -46.673
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: 5, replica: 8
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -512.210461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.210461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.203805 (E_RNA)
where:
Base-Base interactions energy: -358.791
where: short stacking energy: -140.687
Base-Backbone interact. energy: -0.001
local terms energy: -154.412582
where:
bonds (distance) C4'-P energy: -25.096
bonds (distance) P-C4' energy: -31.689
flat angles C4'-P-C4' energy: -30.210
flat angles P-C4'-P energy: -20.379
tors. eta vs tors. theta energy: -47.038
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -509.532831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.532831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.250060 (E_RNA)
where:
Base-Base interactions energy: -364.235
where: short stacking energy: -147.124
Base-Backbone interact. energy: -0.022
local terms energy: -145.992434
where:
bonds (distance) C4'-P energy: -25.436
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -25.268
flat angles P-C4'-P energy: -18.816
tors. eta vs tors. theta energy: -48.116
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: 7, replica: 9
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -488.853543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.853543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.028814 (E_RNA)
where:
Base-Base interactions energy: -362.994
where: short stacking energy: -130.729
Base-Backbone interact. energy: -0.218
local terms energy: -125.816621
where:
bonds (distance) C4'-P energy: -19.378
bonds (distance) P-C4' energy: -16.220
flat angles C4'-P-C4' energy: -28.458
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -40.848
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: 7
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -492.175652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.175652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.594755 (E_RNA)
where:
Base-Base interactions energy: -352.946
where: short stacking energy: -136.152
Base-Backbone interact. energy: -0.025
local terms energy: -140.624114
where:
bonds (distance) C4'-P energy: -25.605
bonds (distance) P-C4' energy: -25.631
flat angles C4'-P-C4' energy: -30.234
flat angles P-C4'-P energy: -15.111
tors. eta vs tors. theta energy: -44.043
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -481.359578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.359578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.949417 (E_RNA)
where:
Base-Base interactions energy: -354.331
where: short stacking energy: -140.115
Base-Backbone interact. energy: -0.058
local terms energy: -127.560197
where:
bonds (distance) C4'-P energy: -20.431
bonds (distance) P-C4' energy: -20.168
flat angles C4'-P-C4' energy: -26.602
flat angles P-C4'-P energy: -15.158
tors. eta vs tors. theta energy: -45.201
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: 10, replica: 2
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -476.860384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.860384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.220088 (E_RNA)
where:
Base-Base interactions energy: -347.564
where: short stacking energy: -128.158
Base-Backbone interact. energy: -0.001
local terms energy: -133.029658
where:
bonds (distance) C4'-P energy: -20.182
bonds (distance) P-C4' energy: -24.857
flat angles C4'-P-C4' energy: -25.952
flat angles P-C4'-P energy: -18.914
tors. eta vs tors. theta energy: -43.124
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.374 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -549.333558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.333558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.811506 (E_RNA)
where:
Base-Base interactions energy: -397.150
where: short stacking energy: -154.087
Base-Backbone interact. energy: -0.013
local terms energy: -152.648428
where:
bonds (distance) C4'-P energy: -24.880
bonds (distance) P-C4' energy: -22.556
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -22.582
tors. eta vs tors. theta energy: -50.183
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: 2, replica: 5
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -535.900675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.900675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.069322 (E_RNA)
where:
Base-Base interactions energy: -377.749
where: short stacking energy: -151.223
Base-Backbone interact. energy: -0.002
local terms energy: -158.318213
where:
bonds (distance) C4'-P energy: -31.497
bonds (distance) P-C4' energy: -22.986
flat angles C4'-P-C4' energy: -30.379
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -48.999
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: 1
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -540.719980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.719980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.888675 (E_RNA)
where:
Base-Base interactions energy: -374.495
where: short stacking energy: -145.991
Base-Backbone interact. energy: -0.001
local terms energy: -166.639812
where:
bonds (distance) C4'-P energy: -27.105
bonds (distance) P-C4' energy: -31.434
flat angles C4'-P-C4' energy: -32.471
flat angles P-C4'-P energy: -28.166
tors. eta vs tors. theta energy: -47.464
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -515.887861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.887861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.623670 (E_RNA)
where:
Base-Base interactions energy: -370.826
where: short stacking energy: -151.987
Base-Backbone interact. energy: 0.111
local terms energy: -147.324294
where:
bonds (distance) C4'-P energy: -24.364
bonds (distance) P-C4' energy: -24.124
flat angles C4'-P-C4' energy: -27.608
flat angles P-C4'-P energy: -24.197
tors. eta vs tors. theta energy: -47.032
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -528.410594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.410594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.625799 (E_RNA)
where:
Base-Base interactions energy: -377.269
where: short stacking energy: -149.023
Base-Backbone interact. energy: -0.155
local terms energy: -151.201569
where:
bonds (distance) C4'-P energy: -24.629
bonds (distance) P-C4' energy: -29.147
flat angles C4'-P-C4' energy: -28.007
flat angles P-C4'-P energy: -19.704
tors. eta vs tors. theta energy: -49.715
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: 9
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -495.170307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.170307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.182166 (E_RNA)
where:
Base-Base interactions energy: -345.303
where: short stacking energy: -129.364
Base-Backbone interact. energy: -0.021
local terms energy: -151.594531
where:
bonds (distance) C4'-P energy: -25.267
bonds (distance) P-C4' energy: -28.905
flat angles C4'-P-C4' energy: -30.803
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -44.422
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -497.164844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.164844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.010766 (E_RNA)
where:
Base-Base interactions energy: -350.533
where: short stacking energy: -132.187
Base-Backbone interact. energy: -0.003
local terms energy: -147.535185
where:
bonds (distance) C4'-P energy: -29.534
bonds (distance) P-C4' energy: -28.627
flat angles C4'-P-C4' energy: -27.231
flat angles P-C4'-P energy: -18.292
tors. eta vs tors. theta energy: -43.852
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -485.720373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.720373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.571107 (E_RNA)
where:
Base-Base interactions energy: -346.753
where: short stacking energy: -134.795
Base-Backbone interact. energy: -0.103
local terms energy: -139.715160
where:
bonds (distance) C4'-P energy: -23.662
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -27.861
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: -41.338
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: 7
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -491.095514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.095514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.619966 (E_RNA)
where:
Base-Base interactions energy: -352.430
where: short stacking energy: -131.193
Base-Backbone interact. energy: -0.735
local terms energy: -138.454959
where:
bonds (distance) C4'-P energy: -24.790
bonds (distance) P-C4' energy: -26.271
flat angles C4'-P-C4' energy: -27.301
flat angles P-C4'-P energy: -19.380
tors. eta vs tors. theta energy: -40.713
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -466.860681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.860681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.440636 (E_RNA)
where:
Base-Base interactions energy: -338.911
where: short stacking energy: -120.584
Base-Backbone interact. energy: -0.194
local terms energy: -128.335625
where:
bonds (distance) C4'-P energy: -25.148
bonds (distance) P-C4' energy: -21.166
flat angles C4'-P-C4' energy: -22.408
flat angles P-C4'-P energy: -16.773
tors. eta vs tors. theta energy: -42.840
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: 1, replica: 5
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -544.683981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.683981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.708829 (E_RNA)
where:
Base-Base interactions energy: -387.247
where: short stacking energy: -148.976
Base-Backbone interact. energy: -0.009
local terms energy: -158.452613
where:
bonds (distance) C4'-P energy: -25.692
bonds (distance) P-C4' energy: -26.675
flat angles C4'-P-C4' energy: -33.085
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -49.585
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -552.073295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.073295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.444105 (E_RNA)
where:
Base-Base interactions energy: -395.712
where: short stacking energy: -155.061
Base-Backbone interact. energy: -0.001
local terms energy: -156.731178
where:
bonds (distance) C4'-P energy: -25.113
bonds (distance) P-C4' energy: -28.294
flat angles C4'-P-C4' energy: -28.599
flat angles P-C4'-P energy: -23.708
tors. eta vs tors. theta energy: -51.017
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -528.211524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.211524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.611580 (E_RNA)
where:
Base-Base interactions energy: -374.931
where: short stacking energy: -147.541
Base-Backbone interact. energy: -0.234
local terms energy: -153.522576
where:
bonds (distance) C4'-P energy: -26.943
bonds (distance) P-C4' energy: -20.607
flat angles C4'-P-C4' energy: -30.205
flat angles P-C4'-P energy: -25.747
tors. eta vs tors. theta energy: -50.020
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -518.069192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.069192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.329129 (E_RNA)
where:
Base-Base interactions energy: -369.716
where: short stacking energy: -144.026
Base-Backbone interact. energy: -0.002
local terms energy: -153.256269
where:
bonds (distance) C4'-P energy: -24.061
bonds (distance) P-C4' energy: -30.669
flat angles C4'-P-C4' energy: -28.919
flat angles P-C4'-P energy: -23.787
tors. eta vs tors. theta energy: -45.820
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.645 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -507.898867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.898867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.440826 (E_RNA)
where:
Base-Base interactions energy: -358.078
where: short stacking energy: -137.572
Base-Backbone interact. energy: -0.351
local terms energy: -151.105819
where:
bonds (distance) C4'-P energy: -24.455
bonds (distance) P-C4' energy: -28.946
flat angles C4'-P-C4' energy: -31.725
flat angles P-C4'-P energy: -24.941
tors. eta vs tors. theta energy: -41.039
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -498.928603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.928603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.377006 (E_RNA)
where:
Base-Base interactions energy: -359.585
where: short stacking energy: -132.485
Base-Backbone interact. energy: -0.002
local terms energy: -139.789780
where:
bonds (distance) C4'-P energy: -18.906
bonds (distance) P-C4' energy: -19.941
flat angles C4'-P-C4' energy: -29.091
flat angles P-C4'-P energy: -24.099
tors. eta vs tors. theta energy: -47.752
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -507.676290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.676290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.240658 (E_RNA)
where:
Base-Base interactions energy: -352.998
where: short stacking energy: -135.461
Base-Backbone interact. energy: -0.002
local terms energy: -155.240663
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -23.403
flat angles C4'-P-C4' energy: -31.470
flat angles P-C4'-P energy: -24.140
tors. eta vs tors. theta energy: -46.975
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -490.668764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.668764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.819534 (E_RNA)
where:
Base-Base interactions energy: -359.800
where: short stacking energy: -138.368
Base-Backbone interact. energy: -0.251
local terms energy: -130.768555
where:
bonds (distance) C4'-P energy: -20.158
bonds (distance) P-C4' energy: -25.187
flat angles C4'-P-C4' energy: -20.980
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -41.820
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: 404
Temperature: 1.300000
Total energy: -484.055266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.055266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.503541 (E_RNA)
where:
Base-Base interactions energy: -346.802
where: short stacking energy: -133.631
Base-Backbone interact. energy: 0.176
local terms energy: -137.877842
where:
bonds (distance) C4'-P energy: -20.401
bonds (distance) P-C4' energy: -21.353
flat angles C4'-P-C4' energy: -29.295
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -44.179
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: 10, replica: 2
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -469.955519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.955519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.395326 (E_RNA)
where:
Base-Base interactions energy: -335.116
where: short stacking energy: -123.732
Base-Backbone interact. energy: -0.275
local terms energy: -135.003677
where:
bonds (distance) C4'-P energy: -21.684
bonds (distance) P-C4' energy: -24.794
flat angles C4'-P-C4' energy: -23.869
flat angles P-C4'-P energy: -23.869
tors. eta vs tors. theta energy: -40.788
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -548.369631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.369631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.697784 (E_RNA)
where:
Base-Base interactions energy: -378.827
where: short stacking energy: -149.885
Base-Backbone interact. energy: -0.002
local terms energy: -169.869574
where:
bonds (distance) C4'-P energy: -31.103
bonds (distance) P-C4' energy: -30.397
flat angles C4'-P-C4' energy: -31.989
flat angles P-C4'-P energy: -26.145
tors. eta vs tors. theta energy: -50.234
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -537.763649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.763649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.138201 (E_RNA)
where:
Base-Base interactions energy: -375.037
where: short stacking energy: -146.150
Base-Backbone interact. energy: -0.017
local terms energy: -163.083733
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -32.528
flat angles C4'-P-C4' energy: -30.995
flat angles P-C4'-P energy: -26.906
tors. eta vs tors. theta energy: -46.514
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: 6
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -534.188473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.188473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.808880 (E_RNA)
where:
Base-Base interactions energy: -380.537
where: short stacking energy: -148.508
Base-Backbone interact. energy: -0.002
local terms energy: -154.270339
where:
bonds (distance) C4'-P energy: -20.742
bonds (distance) P-C4' energy: -28.804
flat angles C4'-P-C4' energy: -29.859
flat angles P-C4'-P energy: -25.757
tors. eta vs tors. theta energy: -49.109
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -522.963919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.963919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.328638 (E_RNA)
where:
Base-Base interactions energy: -372.114
where: short stacking energy: -146.077
Base-Backbone interact. energy: -0.001
local terms energy: -151.213171
where:
bonds (distance) C4'-P energy: -24.316
bonds (distance) P-C4' energy: -28.545
flat angles C4'-P-C4' energy: -31.330
flat angles P-C4'-P energy: -20.380
tors. eta vs tors. theta energy: -46.642
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -518.333699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.333699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.732686 (E_RNA)
where:
Base-Base interactions energy: -374.899
where: short stacking energy: -138.427
Base-Backbone interact. energy: -0.045
local terms energy: -146.912251
where:
bonds (distance) C4'-P energy: -22.212
bonds (distance) P-C4' energy: -29.041
flat angles C4'-P-C4' energy: -30.270
flat angles P-C4'-P energy: -19.104
tors. eta vs tors. theta energy: -46.286
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.124 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -509.782171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.782171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.063355 (E_RNA)
where:
Base-Base interactions energy: -370.550
where: short stacking energy: -142.212
Base-Backbone interact. energy: -0.027
local terms energy: -139.844376
where:
bonds (distance) C4'-P energy: -21.466
bonds (distance) P-C4' energy: -21.197
flat angles C4'-P-C4' energy: -28.236
flat angles P-C4'-P energy: -19.669
tors. eta vs tors. theta energy: -49.277
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -494.719795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.719795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.870832 (E_RNA)
where:
Base-Base interactions energy: -362.073
where: short stacking energy: -134.550
Base-Backbone interact. energy: -0.009
local terms energy: -133.788454
where:
bonds (distance) C4'-P energy: -22.609
bonds (distance) P-C4' energy: -22.292
flat angles C4'-P-C4' energy: -24.821
flat angles P-C4'-P energy: -18.620
tors. eta vs tors. theta energy: -45.447
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -500.037269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.037269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.164398 (E_RNA)
where:
Base-Base interactions energy: -358.459
where: short stacking energy: -136.570
Base-Backbone interact. energy: -0.006
local terms energy: -141.699509
where:
bonds (distance) C4'-P energy: -20.382
bonds (distance) P-C4' energy: -26.150
flat angles C4'-P-C4' energy: -26.753
flat angles P-C4'-P energy: -20.242
tors. eta vs tors. theta energy: -48.173
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: 9, replica: 10
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -472.550981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.550981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.611951 (E_RNA)
where:
Base-Base interactions energy: -338.008
where: short stacking energy: -133.539
Base-Backbone interact. energy: 0.101
local terms energy: -135.705284
where:
bonds (distance) C4'-P energy: -26.278
bonds (distance) P-C4' energy: -25.175
flat angles C4'-P-C4' energy: -23.656
flat angles P-C4'-P energy: -21.212
tors. eta vs tors. theta energy: -39.385
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -483.495279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.495279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.658630 (E_RNA)
where:
Base-Base interactions energy: -340.772
where: short stacking energy: -129.628
Base-Backbone interact. energy: -0.018
local terms energy: -142.869276
where:
bonds (distance) C4'-P energy: -26.085
bonds (distance) P-C4' energy: -24.931
flat angles C4'-P-C4' energy: -31.211
flat angles P-C4'-P energy: -16.596
tors. eta vs tors. theta energy: -44.046
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: 1, replica: 5
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -552.138613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.138613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.556114 (E_RNA)
where:
Base-Base interactions energy: -384.767
where: short stacking energy: -146.564
Base-Backbone interact. energy: -0.003
local terms energy: -167.785966
where:
bonds (distance) C4'-P energy: -30.661
bonds (distance) P-C4' energy: -32.747
flat angles C4'-P-C4' energy: -32.225
flat angles P-C4'-P energy: -24.286
tors. eta vs tors. theta energy: -47.868
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: 2, replica: 1
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -537.327585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.327585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.606007 (E_RNA)
where:
Base-Base interactions energy: -370.599
where: short stacking energy: -145.945
Base-Backbone interact. energy: -0.003
local terms energy: -168.003537
where:
bonds (distance) C4'-P energy: -29.754
bonds (distance) P-C4' energy: -30.651
flat angles C4'-P-C4' energy: -35.107
flat angles P-C4'-P energy: -26.561
tors. eta vs tors. theta energy: -45.931
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: 3, replica: 4
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -545.525664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.525664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.644580 (E_RNA)
where:
Base-Base interactions energy: -380.470
where: short stacking energy: -144.656
Base-Backbone interact. energy: -0.239
local terms energy: -164.935651
where:
bonds (distance) C4'-P energy: -32.696
bonds (distance) P-C4' energy: -32.049
flat angles C4'-P-C4' energy: -29.454
flat angles P-C4'-P energy: -22.932
tors. eta vs tors. theta energy: -47.805
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -516.124120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.124120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.691105 (E_RNA)
where:
Base-Base interactions energy: -371.361
where: short stacking energy: -144.084
Base-Backbone interact. energy: -0.001
local terms energy: -145.790172
where:
bonds (distance) C4'-P energy: -22.043
bonds (distance) P-C4' energy: -28.203
flat angles C4'-P-C4' energy: -26.604
flat angles P-C4'-P energy: -22.691
tors. eta vs tors. theta energy: -46.249
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -532.302801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.302801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.731557 (E_RNA)
where:
Base-Base interactions energy: -373.963
where: short stacking energy: -147.730
Base-Backbone interact. energy: -0.094
local terms energy: -160.592764
where:
bonds (distance) C4'-P energy: -30.021
bonds (distance) P-C4' energy: -27.973
flat angles C4'-P-C4' energy: -26.167
flat angles P-C4'-P energy: -29.308
tors. eta vs tors. theta energy: -47.125
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.918 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -499.918608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.918608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.129037 (E_RNA)
where:
Base-Base interactions energy: -352.823
where: short stacking energy: -138.295
Base-Backbone interact. energy: -0.020
local terms energy: -147.285935
where:
bonds (distance) C4'-P energy: -27.986
bonds (distance) P-C4' energy: -25.250
flat angles C4'-P-C4' energy: -32.743
flat angles P-C4'-P energy: -15.030
tors. eta vs tors. theta energy: -46.277
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: 7
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -496.427687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.427687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.608475 (E_RNA)
where:
Base-Base interactions energy: -360.406
where: short stacking energy: -133.798
Base-Backbone interact. energy: -0.075
local terms energy: -136.127314
where:
bonds (distance) C4'-P energy: -26.304
bonds (distance) P-C4' energy: -21.420
flat angles C4'-P-C4' energy: -22.850
flat angles P-C4'-P energy: -17.423
tors. eta vs tors. theta energy: -48.131
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -475.789851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.789851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.174257 (E_RNA)
where:
Base-Base interactions energy: -344.187
where: short stacking energy: -133.643
Base-Backbone interact. energy: -0.011
local terms energy: -133.503273
where:
bonds (distance) C4'-P energy: -21.792
bonds (distance) P-C4' energy: -20.925
flat angles C4'-P-C4' energy: -28.990
flat angles P-C4'-P energy: -21.044
tors. eta vs tors. theta energy: -40.753
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -490.804945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.804945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.672207 (E_RNA)
where:
Base-Base interactions energy: -354.666
where: short stacking energy: -142.398
Base-Backbone interact. energy: -0.002
local terms energy: -137.004347
where:
bonds (distance) C4'-P energy: -24.963
bonds (distance) P-C4' energy: -20.440
flat angles C4'-P-C4' energy: -25.364
flat angles P-C4'-P energy: -20.350
tors. eta vs tors. theta energy: -45.888
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -475.368332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.368332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.807931 (E_RNA)
where:
Base-Base interactions energy: -349.848
where: short stacking energy: -134.372
Base-Backbone interact. energy: -0.348
local terms energy: -126.404808
where:
bonds (distance) C4'-P energy: -17.108
bonds (distance) P-C4' energy: -24.364
flat angles C4'-P-C4' energy: -22.518
flat angles P-C4'-P energy: -16.650
tors. eta vs tors. theta energy: -45.763
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -536.157195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.157195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.195027 (E_RNA)
where:
Base-Base interactions energy: -378.819
where: short stacking energy: -148.642
Base-Backbone interact. energy: -0.003
local terms energy: -157.373253
where:
bonds (distance) C4'-P energy: -21.579
bonds (distance) P-C4' energy: -31.053
flat angles C4'-P-C4' energy: -33.486
flat angles P-C4'-P energy: -22.974
tors. eta vs tors. theta energy: -48.282
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: 2, replica: 4
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -549.926875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.926875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.010824 (E_RNA)
where:
Base-Base interactions energy: -386.418
where: short stacking energy: -148.562
Base-Backbone interact. energy: -0.242
local terms energy: -163.351335
where:
bonds (distance) C4'-P energy: -23.283
bonds (distance) P-C4' energy: -29.386
flat angles C4'-P-C4' energy: -33.318
flat angles P-C4'-P energy: -26.727
tors. eta vs tors. theta energy: -50.638
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -539.030056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.030056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.538055 (E_RNA)
where:
Base-Base interactions energy: -375.827
where: short stacking energy: -148.033
Base-Backbone interact. energy: -0.621
local terms energy: -163.090635
where:
bonds (distance) C4'-P energy: -29.555
bonds (distance) P-C4' energy: -25.543
flat angles C4'-P-C4' energy: -30.534
flat angles P-C4'-P energy: -28.831
tors. eta vs tors. theta energy: -48.628
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: 4, replica: 9
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -510.736386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.736386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.179640 (E_RNA)
where:
Base-Base interactions energy: -369.780
where: short stacking energy: -137.362
Base-Backbone interact. energy: -0.186
local terms energy: -141.213046
where:
bonds (distance) C4'-P energy: -22.438
bonds (distance) P-C4' energy: -23.720
flat angles C4'-P-C4' energy: -30.472
flat angles P-C4'-P energy: -18.730
tors. eta vs tors. theta energy: -45.853
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -516.043519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.043519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.994376 (E_RNA)
where:
Base-Base interactions energy: -356.547
where: short stacking energy: -139.549
Base-Backbone interact. energy: -0.010
local terms energy: -160.437642
where:
bonds (distance) C4'-P energy: -27.656
bonds (distance) P-C4' energy: -27.339
flat angles C4'-P-C4' energy: -30.343
flat angles P-C4'-P energy: -27.200
tors. eta vs tors. theta energy: -47.900
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -510.693644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.693644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.122865 (E_RNA)
where:
Base-Base interactions energy: -362.163
where: short stacking energy: -135.420
Base-Backbone interact. energy: -0.020
local terms energy: -148.940196
where:
bonds (distance) C4'-P energy: -26.012
bonds (distance) P-C4' energy: -28.137
flat angles C4'-P-C4' energy: -25.911
flat angles P-C4'-P energy: -21.033
tors. eta vs tors. theta energy: -47.847
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -507.696568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.696568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.975179 (E_RNA)
where:
Base-Base interactions energy: -364.474
where: short stacking energy: -141.745
Base-Backbone interact. energy: -0.007
local terms energy: -143.493614
where:
bonds (distance) C4'-P energy: -24.844
bonds (distance) P-C4' energy: -20.684
flat angles C4'-P-C4' energy: -31.770
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -45.554
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: 8, replica: 2
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -490.972965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.972965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.224827 (E_RNA)
where:
Base-Base interactions energy: -358.453
where: short stacking energy: -139.146
Base-Backbone interact. energy: -0.001
local terms energy: -132.771207
where:
bonds (distance) C4'-P energy: -20.583
bonds (distance) P-C4' energy: -21.256
flat angles C4'-P-C4' energy: -21.409
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -45.694
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: 8
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -495.443167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.443167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.294449 (E_RNA)
where:
Base-Base interactions energy: -353.000
where: short stacking energy: -137.905
Base-Backbone interact. energy: -0.004
local terms energy: -143.289960
where:
bonds (distance) C4'-P energy: -25.209
bonds (distance) P-C4' energy: -30.340
flat angles C4'-P-C4' energy: -24.520
flat angles P-C4'-P energy: -17.655
tors. eta vs tors. theta energy: -45.566
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: 10
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -473.387230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.387230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.913657 (E_RNA)
where:
Base-Base interactions energy: -348.543
where: short stacking energy: -133.968
Base-Backbone interact. energy: -0.581
local terms energy: -124.789759
where:
bonds (distance) C4'-P energy: -17.064
bonds (distance) P-C4' energy: -21.191
flat angles C4'-P-C4' energy: -20.819
flat angles P-C4'-P energy: -19.508
tors. eta vs tors. theta energy: -46.208
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: 1, replica: 4
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -549.005832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.005832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.335455 (E_RNA)
where:
Base-Base interactions energy: -388.329
where: short stacking energy: -150.355
Base-Backbone interact. energy: -0.001
local terms energy: -161.004807
where:
bonds (distance) C4'-P energy: -31.547
bonds (distance) P-C4' energy: -21.325
flat angles C4'-P-C4' energy: -33.135
flat angles P-C4'-P energy: -26.628
tors. eta vs tors. theta energy: -48.369
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: 2, replica: 5
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -525.144975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.144975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.388146 (E_RNA)
where:
Base-Base interactions energy: -366.561
where: short stacking energy: -131.531
Base-Backbone interact. energy: 0.077
local terms energy: -158.903773
where:
bonds (distance) C4'-P energy: -25.965
bonds (distance) P-C4' energy: -33.619
flat angles C4'-P-C4' energy: -33.446
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -44.870
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: 1
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -532.773807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.773807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.988029 (E_RNA)
where:
Base-Base interactions energy: -371.090
where: short stacking energy: -141.522
Base-Backbone interact. energy: -0.015
local terms energy: -161.882900
where:
bonds (distance) C4'-P energy: -30.473
bonds (distance) P-C4' energy: -30.330
flat angles C4'-P-C4' energy: -32.660
flat angles P-C4'-P energy: -24.413
tors. eta vs tors. theta energy: -44.007
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -521.903689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.903689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.100357 (E_RNA)
where:
Base-Base interactions energy: -377.645
where: short stacking energy: -150.781
Base-Backbone interact. energy: -0.007
local terms energy: -146.894771
where:
bonds (distance) C4'-P energy: -19.272
bonds (distance) P-C4' energy: -26.131
flat angles C4'-P-C4' energy: -31.753
flat angles P-C4'-P energy: -20.150
tors. eta vs tors. theta energy: -49.589
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.446 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -515.897802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.897802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.360025 (E_RNA)
where:
Base-Base interactions energy: -362.667
where: short stacking energy: -144.785
Base-Backbone interact. energy: -0.342
local terms energy: -153.350602
where:
bonds (distance) C4'-P energy: -26.310
bonds (distance) P-C4' energy: -26.107
flat angles C4'-P-C4' energy: -29.416
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -48.003
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: 408
Temperature: 1.150000
Total energy: -508.660479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.660479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.036884 (E_RNA)
where:
Base-Base interactions energy: -361.660
where: short stacking energy: -144.283
Base-Backbone interact. energy: -0.032
local terms energy: -147.345085
where:
bonds (distance) C4'-P energy: -24.116
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -29.428
flat angles P-C4'-P energy: -18.538
tors. eta vs tors. theta energy: -48.387
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: 2
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -506.077795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.077795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.388533 (E_RNA)
where:
Base-Base interactions energy: -362.214
where: short stacking energy: -142.324
Base-Backbone interact. energy: -0.329
local terms energy: -143.845597
where:
bonds (distance) C4'-P energy: -21.780
bonds (distance) P-C4' energy: -30.454
flat angles C4'-P-C4' energy: -25.437
flat angles P-C4'-P energy: -20.611
tors. eta vs tors. theta energy: -45.563
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -503.103744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.103744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.946541 (E_RNA)
where:
Base-Base interactions energy: -354.466
where: short stacking energy: -138.345
Base-Backbone interact. energy: -0.012
local terms energy: -149.468404
where:
bonds (distance) C4'-P energy: -24.079
bonds (distance) P-C4' energy: -30.023
flat angles C4'-P-C4' energy: -32.385
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -44.162
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: 9, replica: 10
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -489.373450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.373450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.988095 (E_RNA)
where:
Base-Base interactions energy: -344.716
where: short stacking energy: -137.443
Base-Backbone interact. energy: -0.793
local terms energy: -144.478841
where:
bonds (distance) C4'-P energy: -21.303
bonds (distance) P-C4' energy: -31.724
flat angles C4'-P-C4' energy: -30.634
flat angles P-C4'-P energy: -15.436
tors. eta vs tors. theta energy: -45.381
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: 8
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -480.362202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.362202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.104454 (E_RNA)
where:
Base-Base interactions energy: -347.292
where: short stacking energy: -133.422
Base-Backbone interact. energy: 0.026
local terms energy: -133.838539
where:
bonds (distance) C4'-P energy: -23.036
bonds (distance) P-C4' energy: -15.407
flat angles C4'-P-C4' energy: -29.379
flat angles P-C4'-P energy: -18.317
tors. eta vs tors. theta energy: -47.700
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -555.360770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.360770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.520241 (E_RNA)
where:
Base-Base interactions energy: -382.773
where: short stacking energy: -150.804
Base-Backbone interact. energy: -0.281
local terms energy: -172.466677
where:
bonds (distance) C4'-P energy: -31.235
bonds (distance) P-C4' energy: -30.337
flat angles C4'-P-C4' energy: -33.175
flat angles P-C4'-P energy: -26.791
tors. eta vs tors. theta energy: -50.929
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: 5
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -532.862883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.862883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.195081 (E_RNA)
where:
Base-Base interactions energy: -373.924
where: short stacking energy: -147.454
Base-Backbone interact. energy: -0.090
local terms energy: -159.181421
where:
bonds (distance) C4'-P energy: -25.514
bonds (distance) P-C4' energy: -29.204
flat angles C4'-P-C4' energy: -34.422
flat angles P-C4'-P energy: -23.051
tors. eta vs tors. theta energy: -46.990
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: 1
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -527.144016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.144016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.451501 (E_RNA)
where:
Base-Base interactions energy: -373.705
where: short stacking energy: -148.840
Base-Backbone interact. energy: -0.014
local terms energy: -153.732577
where:
bonds (distance) C4'-P energy: -29.189
bonds (distance) P-C4' energy: -26.344
flat angles C4'-P-C4' energy: -29.047
flat angles P-C4'-P energy: -21.076
tors. eta vs tors. theta energy: -48.077
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: 6
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -519.566283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.566283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.829711 (E_RNA)
where:
Base-Base interactions energy: -372.686
where: short stacking energy: -147.759
Base-Backbone interact. energy: -0.285
local terms energy: -146.859005
where:
bonds (distance) C4'-P energy: -21.455
bonds (distance) P-C4' energy: -29.847
flat angles C4'-P-C4' energy: -27.461
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -45.097
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -520.828058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.828058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.943024 (E_RNA)
where:
Base-Base interactions energy: -368.473
where: short stacking energy: -140.132
Base-Backbone interact. energy: -0.219
local terms energy: -152.251293
where:
bonds (distance) C4'-P energy: -23.227
bonds (distance) P-C4' energy: -27.926
flat angles C4'-P-C4' energy: -32.876
flat angles P-C4'-P energy: -19.775
tors. eta vs tors. theta energy: -48.447
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: 7
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -501.070275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.070275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.395642 (E_RNA)
where:
Base-Base interactions energy: -358.117
where: short stacking energy: -138.169
Base-Backbone interact. energy: -0.306
local terms energy: -142.972548
where:
bonds (distance) C4'-P energy: -22.875
bonds (distance) P-C4' energy: -30.350
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -19.417
tors. eta vs tors. theta energy: -41.457
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -497.247747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.247747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.863579 (E_RNA)
where:
Base-Base interactions energy: -357.283
where: short stacking energy: -137.600
Base-Backbone interact. energy: -0.009
local terms energy: -140.571303
where:
bonds (distance) C4'-P energy: -24.139
bonds (distance) P-C4' energy: -29.781
flat angles C4'-P-C4' energy: -19.305
flat angles P-C4'-P energy: -21.070
tors. eta vs tors. theta energy: -46.276
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: 3
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -489.888714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.888714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.171808 (E_RNA)
where:
Base-Base interactions energy: -353.329
where: short stacking energy: -143.064
Base-Backbone interact. energy: -0.037
local terms energy: -136.806038
where:
bonds (distance) C4'-P energy: -18.220
bonds (distance) P-C4' energy: -25.246
flat angles C4'-P-C4' energy: -28.123
flat angles P-C4'-P energy: -17.929
tors. eta vs tors. theta energy: -47.288
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: 10
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -490.085094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.085094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.682294 (E_RNA)
where:
Base-Base interactions energy: -353.822
where: short stacking energy: -141.730
Base-Backbone interact. energy: -0.015
local terms energy: -138.240089
where:
bonds (distance) C4'-P energy: -22.928
bonds (distance) P-C4' energy: -20.224
flat angles C4'-P-C4' energy: -27.350
flat angles P-C4'-P energy: -19.116
tors. eta vs tors. theta energy: -48.621
Dist. restrs. and SS energy: 1.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -477.831276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.831276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.893147 (E_RNA)
where:
Base-Base interactions energy: -350.075
where: short stacking energy: -132.604
Base-Backbone interact. energy: -0.088
local terms energy: -129.381298
where:
bonds (distance) C4'-P energy: -19.622
bonds (distance) P-C4' energy: -22.070
flat angles C4'-P-C4' energy: -28.646
flat angles P-C4'-P energy: -17.667
tors. eta vs tors. theta energy: -41.376
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -548.539986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.539986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.130413 (E_RNA)
where:
Base-Base interactions energy: -389.497
where: short stacking energy: -152.824
Base-Backbone interact. energy: -0.011
local terms energy: -159.621879
where:
bonds (distance) C4'-P energy: -24.849
bonds (distance) P-C4' energy: -30.226
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -23.501
tors. eta vs tors. theta energy: -50.001
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: 2, replica: 5
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -544.200738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.200738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.785599 (E_RNA)
where:
Base-Base interactions energy: -385.723
where: short stacking energy: -149.863
Base-Backbone interact. energy: -0.001
local terms energy: -159.061506
where:
bonds (distance) C4'-P energy: -27.751
bonds (distance) P-C4' energy: -26.427
flat angles C4'-P-C4' energy: -33.467
flat angles P-C4'-P energy: -24.438
tors. eta vs tors. theta energy: -46.978
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -525.045403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.045403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.435922 (E_RNA)
where:
Base-Base interactions energy: -368.919
where: short stacking energy: -144.114
Base-Backbone interact. energy: -0.015
local terms energy: -156.501651
where:
bonds (distance) C4'-P energy: -31.075
bonds (distance) P-C4' energy: -23.713
flat angles C4'-P-C4' energy: -29.067
flat angles P-C4'-P energy: -23.385
tors. eta vs tors. theta energy: -49.261
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: 4, replica: 1
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -523.821133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.821133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.896869 (E_RNA)
where:
Base-Base interactions energy: -366.136
where: short stacking energy: -142.035
Base-Backbone interact. energy: -0.018
local terms energy: -157.742623
where:
bonds (distance) C4'-P energy: -28.685
bonds (distance) P-C4' energy: -28.888
flat angles C4'-P-C4' energy: -32.713
flat angles P-C4'-P energy: -19.922
tors. eta vs tors. theta energy: -47.534
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: 410
Temperature: 1.100000
Total energy: -509.590167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.590167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.894683 (E_RNA)
where:
Base-Base interactions energy: -368.750
where: short stacking energy: -142.112
Base-Backbone interact. energy: -0.003
local terms energy: -141.141832
where:
bonds (distance) C4'-P energy: -18.349
bonds (distance) P-C4' energy: -25.164
flat angles C4'-P-C4' energy: -26.474
flat angles P-C4'-P energy: -24.272
tors. eta vs tors. theta energy: -46.883
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -507.938752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.938752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.434286 (E_RNA)
where:
Base-Base interactions energy: -366.936
where: short stacking energy: -143.174
Base-Backbone interact. energy: -0.706
local terms energy: -141.939405
where:
bonds (distance) C4'-P energy: -20.583
bonds (distance) P-C4' energy: -22.971
flat angles C4'-P-C4' energy: -34.416
flat angles P-C4'-P energy: -17.498
tors. eta vs tors. theta energy: -46.470
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -490.497424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.497424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.781728 (E_RNA)
where:
Base-Base interactions energy: -358.272
where: short stacking energy: -137.582
Base-Backbone interact. energy: -0.007
local terms energy: -132.502610
where:
bonds (distance) C4'-P energy: -21.928
bonds (distance) P-C4' energy: -24.850
flat angles C4'-P-C4' energy: -27.806
flat angles P-C4'-P energy: -11.831
tors. eta vs tors. theta energy: -46.089
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: 3
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -497.419575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.419575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.838711 (E_RNA)
where:
Base-Base interactions energy: -350.904
where: short stacking energy: -131.742
Base-Backbone interact. energy: -0.048
local terms energy: -149.377336
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -28.882
flat angles C4'-P-C4' energy: -33.653
flat angles P-C4'-P energy: -19.029
tors. eta vs tors. theta energy: -41.524
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.491 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -478.901000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.901000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.346648 (E_RNA)
where:
Base-Base interactions energy: -348.618
where: short stacking energy: -134.495
Base-Backbone interact. energy: -0.036
local terms energy: -130.693300
where:
bonds (distance) C4'-P energy: -20.162
bonds (distance) P-C4' energy: -16.342
flat angles C4'-P-C4' energy: -29.045
flat angles P-C4'-P energy: -23.228
tors. eta vs tors. theta energy: -41.917
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -471.733511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.733511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.569384 (E_RNA)
where:
Base-Base interactions energy: -341.688
where: short stacking energy: -134.125
Base-Backbone interact. energy: 0.779
local terms energy: -131.928813
where:
bonds (distance) C4'-P energy: -17.972
bonds (distance) P-C4' energy: -25.572
flat angles C4'-P-C4' energy: -26.227
flat angles P-C4'-P energy: -19.584
tors. eta vs tors. theta energy: -42.574
Dist. restrs. and SS energy: 0.836 (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: 4
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -554.521737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.521737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.722760 (E_RNA)
where:
Base-Base interactions energy: -391.578
where: short stacking energy: -160.159
Base-Backbone interact. energy: -0.001
local terms energy: -163.144083
where:
bonds (distance) C4'-P energy: -27.743
bonds (distance) P-C4' energy: -24.790
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -28.143
tors. eta vs tors. theta energy: -50.603
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -541.891573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.891573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.399127 (E_RNA)
where:
Base-Base interactions energy: -378.584
where: short stacking energy: -148.797
Base-Backbone interact. energy: -0.161
local terms energy: -164.463305
where:
bonds (distance) C4'-P energy: -29.287
bonds (distance) P-C4' energy: -31.115
flat angles C4'-P-C4' energy: -29.040
flat angles P-C4'-P energy: -24.949
tors. eta vs tors. theta energy: -50.071
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -533.889626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.889626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.139212 (E_RNA)
where:
Base-Base interactions energy: -380.657
where: short stacking energy: -150.836
Base-Backbone interact. energy: -0.004
local terms energy: -154.477967
where:
bonds (distance) C4'-P energy: -21.097
bonds (distance) P-C4' energy: -32.646
flat angles C4'-P-C4' energy: -31.511
flat angles P-C4'-P energy: -18.152
tors. eta vs tors. theta energy: -51.072
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: 4, replica: 1
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -516.401742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.401742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.455089 (E_RNA)
where:
Base-Base interactions energy: -365.102
where: short stacking energy: -135.820
Base-Backbone interact. energy: 1.159
local terms energy: -152.512379
where:
bonds (distance) C4'-P energy: -24.550
bonds (distance) P-C4' energy: -30.661
flat angles C4'-P-C4' energy: -28.128
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -46.556
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: 7
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -510.197738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.197738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.414336 (E_RNA)
where:
Base-Base interactions energy: -359.139
where: short stacking energy: -135.312
Base-Backbone interact. energy: -0.058
local terms energy: -151.217578
where:
bonds (distance) C4'-P energy: -26.099
bonds (distance) P-C4' energy: -26.561
flat angles C4'-P-C4' energy: -33.514
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -41.585
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -520.680841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.680841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.730952 (E_RNA)
where:
Base-Base interactions energy: -379.834
where: short stacking energy: -146.342
Base-Backbone interact. energy: -0.002
local terms energy: -143.253227
where:
bonds (distance) C4'-P energy: -23.760
bonds (distance) P-C4' energy: -21.115
flat angles C4'-P-C4' energy: -25.307
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -50.542
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -497.826289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.826289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.506139 (E_RNA)
where:
Base-Base interactions energy: -351.040
where: short stacking energy: -140.586
Base-Backbone interact. energy: -0.046
local terms energy: -150.406019
where:
bonds (distance) C4'-P energy: -19.503
bonds (distance) P-C4' energy: -30.352
flat angles C4'-P-C4' energy: -34.234
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -45.109
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.987 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -486.870622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.870622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.395274 (E_RNA)
where:
Base-Base interactions energy: -355.915
where: short stacking energy: -136.190
Base-Backbone interact. energy: 1.264
local terms energy: -135.907152
where:
bonds (distance) C4'-P energy: -23.527
bonds (distance) P-C4' energy: -23.060
flat angles C4'-P-C4' energy: -26.731
flat angles P-C4'-P energy: -18.485
tors. eta vs tors. theta energy: -44.104
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.162 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -481.700327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.700327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.287139 (E_RNA)
where:
Base-Base interactions energy: -348.359
where: short stacking energy: -134.974
Base-Backbone interact. energy: -0.287
local terms energy: -136.949354
where:
bonds (distance) C4'-P energy: -16.356
bonds (distance) P-C4' energy: -26.653
flat angles C4'-P-C4' energy: -31.407
flat angles P-C4'-P energy: -19.783
tors. eta vs tors. theta energy: -42.751
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.309 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -477.899314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.899314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.094246 (E_RNA)
where:
Base-Base interactions energy: -352.113
where: short stacking energy: -139.268
Base-Backbone interact. energy: -0.003
local terms energy: -125.977560
where:
bonds (distance) C4'-P energy: -17.556
bonds (distance) P-C4' energy: -16.542
flat angles C4'-P-C4' energy: -26.885
flat angles P-C4'-P energy: -18.739
tors. eta vs tors. theta energy: -46.256
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -542.615456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.615456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.790326 (E_RNA)
where:
Base-Base interactions energy: -384.983
where: short stacking energy: -149.225
Base-Backbone interact. energy: -0.006
local terms energy: -157.801234
where:
bonds (distance) C4'-P energy: -23.959
bonds (distance) P-C4' energy: -25.108
flat angles C4'-P-C4' energy: -33.870
flat angles P-C4'-P energy: -24.573
tors. eta vs tors. theta energy: -50.291
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: 5
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -543.112959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.112959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.312781 (E_RNA)
where:
Base-Base interactions energy: -377.747
where: short stacking energy: -147.610
Base-Backbone interact. energy: -0.217
local terms energy: -165.349671
where:
bonds (distance) C4'-P energy: -27.325
bonds (distance) P-C4' energy: -25.631
flat angles C4'-P-C4' energy: -36.136
flat angles P-C4'-P energy: -28.122
tors. eta vs tors. theta energy: -48.136
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: 6
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -530.032342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.032342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.617224 (E_RNA)
where:
Base-Base interactions energy: -374.052
where: short stacking energy: -145.749
Base-Backbone interact. energy: -0.175
local terms energy: -157.206191
where:
bonds (distance) C4'-P energy: -26.448
bonds (distance) P-C4' energy: -30.263
flat angles C4'-P-C4' energy: -28.964
flat angles P-C4'-P energy: -25.010
tors. eta vs tors. theta energy: -46.521
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -522.169497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.169497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.356387 (E_RNA)
where:
Base-Base interactions energy: -366.880
where: short stacking energy: -139.617
Base-Backbone interact. energy: -0.003
local terms energy: -155.472874
where:
bonds (distance) C4'-P energy: -23.753
bonds (distance) P-C4' energy: -27.631
flat angles C4'-P-C4' energy: -29.337
flat angles P-C4'-P energy: -25.115
tors. eta vs tors. theta energy: -49.636
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -506.881870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.881870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.059866 (E_RNA)
where:
Base-Base interactions energy: -359.685
where: short stacking energy: -130.836
Base-Backbone interact. energy: -0.124
local terms energy: -147.250427
where:
bonds (distance) C4'-P energy: -21.717
bonds (distance) P-C4' energy: -28.769
flat angles C4'-P-C4' energy: -24.449
flat angles P-C4'-P energy: -25.893
tors. eta vs tors. theta energy: -46.423
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: 7
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -496.049164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.049164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.728424 (E_RNA)
where:
Base-Base interactions energy: -349.715
where: short stacking energy: -136.509
Base-Backbone interact. energy: -0.099
local terms energy: -146.914304
where:
bonds (distance) C4'-P energy: -25.277
bonds (distance) P-C4' energy: -25.517
flat angles C4'-P-C4' energy: -31.506
flat angles P-C4'-P energy: -18.237
tors. eta vs tors. theta energy: -46.377
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -500.921990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.921990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.159345 (E_RNA)
where:
Base-Base interactions energy: -356.852
where: short stacking energy: -135.832
Base-Backbone interact. energy: -0.008
local terms energy: -144.562356
where:
bonds (distance) C4'-P energy: -23.252
bonds (distance) P-C4' energy: -29.387
flat angles C4'-P-C4' energy: -26.889
flat angles P-C4'-P energy: -19.786
tors. eta vs tors. theta energy: -45.249
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -489.442255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.442255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.803970 (E_RNA)
where:
Base-Base interactions energy: -351.863
where: short stacking energy: -136.781
Base-Backbone interact. energy: -0.015
local terms energy: -140.725800
where:
bonds (distance) C4'-P energy: -31.164
bonds (distance) P-C4' energy: -24.910
flat angles C4'-P-C4' energy: -25.608
flat angles P-C4'-P energy: -16.368
tors. eta vs tors. theta energy: -42.676
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.800 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -476.515636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.515636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.707288 (E_RNA)
where:
Base-Base interactions energy: -346.195
where: short stacking energy: -132.554
Base-Backbone interact. energy: -0.122
local terms energy: -130.390349
where:
bonds (distance) C4'-P energy: -24.840
bonds (distance) P-C4' energy: -18.574
flat angles C4'-P-C4' energy: -27.706
flat angles P-C4'-P energy: -16.448
tors. eta vs tors. theta energy: -42.823
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -486.970112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.970112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.761498 (E_RNA)
where:
Base-Base interactions energy: -349.395
where: short stacking energy: -134.261
Base-Backbone interact. energy: -0.083
local terms energy: -138.282891
where:
bonds (distance) C4'-P energy: -22.662
bonds (distance) P-C4' energy: -23.110
flat angles C4'-P-C4' energy: -29.705
flat angles P-C4'-P energy: -20.252
tors. eta vs tors. theta energy: -42.553
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -549.954717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.954717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.645202 (E_RNA)
where:
Base-Base interactions energy: -381.508
where: short stacking energy: -154.302
Base-Backbone interact. energy: -0.006
local terms energy: -169.131591
where:
bonds (distance) C4'-P energy: -32.247
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -35.209
flat angles P-C4'-P energy: -25.072
tors. eta vs tors. theta energy: -49.462
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: 2, replica: 6
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -542.779576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.779576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.017631 (E_RNA)
where:
Base-Base interactions energy: -381.188
where: short stacking energy: -149.466
Base-Backbone interact. energy: -0.002
local terms energy: -161.827748
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -31.311
flat angles C4'-P-C4' energy: -27.917
flat angles P-C4'-P energy: -27.541
tors. eta vs tors. theta energy: -49.297
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -541.344115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.344115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.508922 (E_RNA)
where:
Base-Base interactions energy: -376.876
where: short stacking energy: -143.347
Base-Backbone interact. energy: -0.042
local terms energy: -164.590699
where:
bonds (distance) C4'-P energy: -20.319
bonds (distance) P-C4' energy: -33.934
flat angles C4'-P-C4' energy: -34.132
flat angles P-C4'-P energy: -26.413
tors. eta vs tors. theta energy: -49.793
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -522.627579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.627579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.213524 (E_RNA)
where:
Base-Base interactions energy: -368.541
where: short stacking energy: -143.349
Base-Backbone interact. energy: -0.328
local terms energy: -154.716326
where:
bonds (distance) C4'-P energy: -26.264
bonds (distance) P-C4' energy: -32.895
flat angles C4'-P-C4' energy: -28.518
flat angles P-C4'-P energy: -19.976
tors. eta vs tors. theta energy: -47.063
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -521.893706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.893706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.256804 (E_RNA)
where:
Base-Base interactions energy: -366.269
where: short stacking energy: -140.145
Base-Backbone interact. energy: -0.002
local terms energy: -155.986264
where:
bonds (distance) C4'-P energy: -28.197
bonds (distance) P-C4' energy: -25.320
flat angles C4'-P-C4' energy: -30.935
flat angles P-C4'-P energy: -24.446
tors. eta vs tors. theta energy: -47.088
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: 2
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -500.046469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.046469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.527968 (E_RNA)
where:
Base-Base interactions energy: -357.372
where: short stacking energy: -134.368
Base-Backbone interact. energy: -0.012
local terms energy: -143.152201
where:
bonds (distance) C4'-P energy: -18.166
bonds (distance) P-C4' energy: -31.859
flat angles C4'-P-C4' energy: -31.265
flat angles P-C4'-P energy: -15.941
tors. eta vs tors. theta energy: -45.921
Dist. restrs. and SS energy: 0.481 (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: 7
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -491.489028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.489028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.802748 (E_RNA)
where:
Base-Base interactions energy: -346.348
where: short stacking energy: -138.456
Base-Backbone interact. energy: -0.125
local terms energy: -145.329533
where:
bonds (distance) C4'-P energy: -27.819
bonds (distance) P-C4' energy: -23.067
flat angles C4'-P-C4' energy: -28.533
flat angles P-C4'-P energy: -22.059
tors. eta vs tors. theta energy: -43.851
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -479.787516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.787516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.222262 (E_RNA)
where:
Base-Base interactions energy: -347.060
where: short stacking energy: -127.297
Base-Backbone interact. energy: -0.009
local terms energy: -137.323194
where:
bonds (distance) C4'-P energy: -18.499
bonds (distance) P-C4' energy: -27.405
flat angles C4'-P-C4' energy: -24.186
flat angles P-C4'-P energy: -25.944
tors. eta vs tors. theta energy: -41.288
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.170 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -470.779298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.779298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.395360 (E_RNA)
where:
Base-Base interactions energy: -339.169
where: short stacking energy: -131.928
Base-Backbone interact. energy: -0.007
local terms energy: -132.220249
where:
bonds (distance) C4'-P energy: -29.352
bonds (distance) P-C4' energy: -15.800
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -13.806
tors. eta vs tors. theta energy: -41.782
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -480.334158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.334158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.564331 (E_RNA)
where:
Base-Base interactions energy: -350.994
where: short stacking energy: -135.534
Base-Backbone interact. energy: -0.019
local terms energy: -129.551526
where:
bonds (distance) C4'-P energy: -14.841
bonds (distance) P-C4' energy: -22.851
flat angles C4'-P-C4' energy: -26.293
flat angles P-C4'-P energy: -23.664
tors. eta vs tors. theta energy: -41.902
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: 1, replica: 6
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -550.750695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.750695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.184806 (E_RNA)
where:
Base-Base interactions energy: -382.331
where: short stacking energy: -145.910
Base-Backbone interact. energy: -0.837
local terms energy: -168.016681
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -28.675
flat angles C4'-P-C4' energy: -36.191
flat angles P-C4'-P energy: -25.713
tors. eta vs tors. theta energy: -51.397
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: 2, replica: 4
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -539.370053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.370053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.792432 (E_RNA)
where:
Base-Base interactions energy: -381.332
where: short stacking energy: -149.701
Base-Backbone interact. energy: -0.002
local terms energy: -158.458294
where:
bonds (distance) C4'-P energy: -27.414
bonds (distance) P-C4' energy: -23.162
flat angles C4'-P-C4' energy: -34.722
flat angles P-C4'-P energy: -23.349
tors. eta vs tors. theta energy: -49.812
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -519.255451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.255451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.359994 (E_RNA)
where:
Base-Base interactions energy: -368.451
where: short stacking energy: -140.414
Base-Backbone interact. energy: -0.353
local terms energy: -150.556431
where:
bonds (distance) C4'-P energy: -27.672
bonds (distance) P-C4' energy: -23.255
flat angles C4'-P-C4' energy: -33.667
flat angles P-C4'-P energy: -21.268
tors. eta vs tors. theta energy: -44.694
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -519.371130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.371130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.940679 (E_RNA)
where:
Base-Base interactions energy: -368.177
where: short stacking energy: -147.465
Base-Backbone interact. energy: -0.099
local terms energy: -151.664169
where:
bonds (distance) C4'-P energy: -28.824
bonds (distance) P-C4' energy: -24.231
flat angles C4'-P-C4' energy: -29.961
flat angles P-C4'-P energy: -22.933
tors. eta vs tors. theta energy: -45.716
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: 5, replica: 1
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -507.413869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.413869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.540513 (E_RNA)
where:
Base-Base interactions energy: -365.300
where: short stacking energy: -139.382
Base-Backbone interact. energy: -0.175
local terms energy: -142.065786
where:
bonds (distance) C4'-P energy: -25.148
bonds (distance) P-C4' energy: -22.242
flat angles C4'-P-C4' energy: -27.407
flat angles P-C4'-P energy: -20.903
tors. eta vs tors. theta energy: -46.365
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: 2
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -494.242026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.242026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.149636 (E_RNA)
where:
Base-Base interactions energy: -348.955
where: short stacking energy: -131.651
Base-Backbone interact. energy: -0.091
local terms energy: -146.146904
where:
bonds (distance) C4'-P energy: -26.138
bonds (distance) P-C4' energy: -26.764
flat angles C4'-P-C4' energy: -32.107
flat angles P-C4'-P energy: -18.077
tors. eta vs tors. theta energy: -43.061
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -488.551749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.551749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.938262 (E_RNA)
where:
Base-Base interactions energy: -353.730
where: short stacking energy: -141.052
Base-Backbone interact. energy: -0.012
local terms energy: -135.501365
where:
bonds (distance) C4'-P energy: -19.027
bonds (distance) P-C4' energy: -22.910
flat angles C4'-P-C4' energy: -28.744
flat angles P-C4'-P energy: -21.544
tors. eta vs tors. theta energy: -43.276
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -500.017402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.017402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.188559 (E_RNA)
where:
Base-Base interactions energy: -362.816
where: short stacking energy: -137.925
Base-Backbone interact. energy: -0.025
local terms energy: -137.347952
where:
bonds (distance) C4'-P energy: -22.290
bonds (distance) P-C4' energy: -26.787
flat angles C4'-P-C4' energy: -25.667
flat angles P-C4'-P energy: -17.684
tors. eta vs tors. theta energy: -44.920
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -468.120117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.120117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.487669 (E_RNA)
where:
Base-Base interactions energy: -328.333
where: short stacking energy: -126.183
Base-Backbone interact. energy: -0.214
local terms energy: -139.940510
where:
bonds (distance) C4'-P energy: -20.469
bonds (distance) P-C4' energy: -29.292
flat angles C4'-P-C4' energy: -26.608
flat angles P-C4'-P energy: -18.835
tors. eta vs tors. theta energy: -44.736
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -465.369401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.369401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.033355 (E_RNA)
where:
Base-Base interactions energy: -329.748
where: short stacking energy: -120.846
Base-Backbone interact. energy: -0.466
local terms energy: -135.818768
where:
bonds (distance) C4'-P energy: -28.537
bonds (distance) P-C4' energy: -15.985
flat angles C4'-P-C4' energy: -27.232
flat angles P-C4'-P energy: -23.847
tors. eta vs tors. theta energy: -40.218
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: 6
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -547.368598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.368598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.584264 (E_RNA)
where:
Base-Base interactions energy: -381.799
where: short stacking energy: -142.049
Base-Backbone interact. energy: 0.909
local terms energy: -166.694135
where:
bonds (distance) C4'-P energy: -33.343
bonds (distance) P-C4' energy: -30.374
flat angles C4'-P-C4' energy: -30.251
flat angles P-C4'-P energy: -24.536
tors. eta vs tors. theta energy: -48.191
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: 4
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -533.244152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.244152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.244152 (E_RNA)
where:
Base-Base interactions energy: -374.744
where: short stacking energy: -147.808
Base-Backbone interact. energy: -0.032
local terms energy: -158.467702
where:
bonds (distance) C4'-P energy: -26.977
bonds (distance) P-C4' energy: -31.522
flat angles C4'-P-C4' energy: -31.783
flat angles P-C4'-P energy: -19.521
tors. eta vs tors. theta energy: -48.664
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -520.906984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.906984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.245710 (E_RNA)
where:
Base-Base interactions energy: -374.467
where: short stacking energy: -144.691
Base-Backbone interact. energy: 1.517
local terms energy: -148.295450
where:
bonds (distance) C4'-P energy: -27.207
bonds (distance) P-C4' energy: -26.518
flat angles C4'-P-C4' energy: -27.014
flat angles P-C4'-P energy: -22.648
tors. eta vs tors. theta energy: -44.908
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: 5
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -519.934227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.934227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.256726 (E_RNA)
where:
Base-Base interactions energy: -367.580
where: short stacking energy: -139.899
Base-Backbone interact. energy: -0.009
local terms energy: -152.668072
where:
bonds (distance) C4'-P energy: -28.024
bonds (distance) P-C4' energy: -29.092
flat angles C4'-P-C4' energy: -30.341
flat angles P-C4'-P energy: -17.013
tors. eta vs tors. theta energy: -48.198
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: 1
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -515.486971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.486971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.271490 (E_RNA)
where:
Base-Base interactions energy: -358.574
where: short stacking energy: -139.528
Base-Backbone interact. energy: -0.221
local terms energy: -158.476951
where:
bonds (distance) C4'-P energy: -26.350
bonds (distance) P-C4' energy: -25.765
flat angles C4'-P-C4' energy: -31.717
flat angles P-C4'-P energy: -27.802
tors. eta vs tors. theta energy: -46.843
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -492.987917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.987917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.771296 (E_RNA)
where:
Base-Base interactions energy: -346.239
where: short stacking energy: -129.212
Base-Backbone interact. energy: -0.507
local terms energy: -147.025665
where:
bonds (distance) C4'-P energy: -26.865
bonds (distance) P-C4' energy: -25.736
flat angles C4'-P-C4' energy: -27.354
flat angles P-C4'-P energy: -21.218
tors. eta vs tors. theta energy: -45.853
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -510.196148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.196148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.544389 (E_RNA)
where:
Base-Base interactions energy: -367.653
where: short stacking energy: -141.678
Base-Backbone interact. energy: -0.220
local terms energy: -142.671272
where:
bonds (distance) C4'-P energy: -23.660
bonds (distance) P-C4' energy: -18.660
flat angles C4'-P-C4' energy: -29.666
flat angles P-C4'-P energy: -23.631
tors. eta vs tors. theta energy: -47.054
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -496.657242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.657242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.866657 (E_RNA)
where:
Base-Base interactions energy: -359.690
where: short stacking energy: -136.641
Base-Backbone interact. energy: -0.119
local terms energy: -138.795932
where:
bonds (distance) C4'-P energy: -25.672
bonds (distance) P-C4' energy: -22.175
flat angles C4'-P-C4' energy: -23.974
flat angles P-C4'-P energy: -21.077
tors. eta vs tors. theta energy: -45.898
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -496.472471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.472471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.824806 (E_RNA)
where:
Base-Base interactions energy: -347.948
where: short stacking energy: -134.866
Base-Backbone interact. energy: -0.165
local terms energy: -148.712286
where:
bonds (distance) C4'-P energy: -32.576
bonds (distance) P-C4' energy: -20.466
flat angles C4'-P-C4' energy: -27.451
flat angles P-C4'-P energy: -18.939
tors. eta vs tors. theta energy: -49.280
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: 10, replica: 10
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -459.680799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.680799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.080097 (E_RNA)
where:
Base-Base interactions energy: -336.039
where: short stacking energy: -127.963
Base-Backbone interact. energy: -0.004
local terms energy: -125.398040
where:
bonds (distance) C4'-P energy: -22.721
bonds (distance) P-C4' energy: -18.154
flat angles C4'-P-C4' energy: -27.068
flat angles P-C4'-P energy: -16.586
tors. eta vs tors. theta energy: -40.869
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -554.311558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.311558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.770011 (E_RNA)
where:
Base-Base interactions energy: -386.559
where: short stacking energy: -155.099
Base-Backbone interact. energy: 0.158
local terms energy: -168.368650
where:
bonds (distance) C4'-P energy: -31.351
bonds (distance) P-C4' energy: -26.181
flat angles C4'-P-C4' energy: -35.692
flat angles P-C4'-P energy: -24.291
tors. eta vs tors. theta energy: -50.854
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: 6
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -536.900495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.900495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.228291 (E_RNA)
where:
Base-Base interactions energy: -375.875
where: short stacking energy: -143.809
Base-Backbone interact. energy: -0.169
local terms energy: -161.184611
where:
bonds (distance) C4'-P energy: -27.654
bonds (distance) P-C4' energy: -31.132
flat angles C4'-P-C4' energy: -31.280
flat angles P-C4'-P energy: -24.721
tors. eta vs tors. theta energy: -46.398
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -526.896260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.896260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.060004 (E_RNA)
where:
Base-Base interactions energy: -377.277
where: short stacking energy: -143.597
Base-Backbone interact. energy: -0.006
local terms energy: -149.776654
where:
bonds (distance) C4'-P energy: -27.659
bonds (distance) P-C4' energy: -24.483
flat angles C4'-P-C4' energy: -33.621
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -44.919
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: 9
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -524.187849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.187849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.511150 (E_RNA)
where:
Base-Base interactions energy: -371.898
where: short stacking energy: -137.101
Base-Backbone interact. energy: 0.758
local terms energy: -153.371456
where:
bonds (distance) C4'-P energy: -25.099
bonds (distance) P-C4' energy: -29.896
flat angles C4'-P-C4' energy: -30.679
flat angles P-C4'-P energy: -23.129
tors. eta vs tors. theta energy: -44.569
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: 5, replica: 8
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -515.044463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.044463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.182512 (E_RNA)
where:
Base-Base interactions energy: -366.755
where: short stacking energy: -138.644
Base-Backbone interact. energy: -0.169
local terms energy: -148.408468
where:
bonds (distance) C4'-P energy: -27.374
bonds (distance) P-C4' energy: -28.734
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -17.475
tors. eta vs tors. theta energy: -45.857
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -521.599681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.599681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.040855 (E_RNA)
where:
Base-Base interactions energy: -376.267
where: short stacking energy: -147.057
Base-Backbone interact. energy: -0.014
local terms energy: -145.760144
where:
bonds (distance) C4'-P energy: -29.632
bonds (distance) P-C4' energy: -24.987
flat angles C4'-P-C4' energy: -25.480
flat angles P-C4'-P energy: -16.435
tors. eta vs tors. theta energy: -49.226
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -494.734967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.734967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.148541 (E_RNA)
where:
Base-Base interactions energy: -355.467
where: short stacking energy: -137.201
Base-Backbone interact. energy: -0.651
local terms energy: -139.029748
where:
bonds (distance) C4'-P energy: -24.253
bonds (distance) P-C4' energy: -23.910
flat angles C4'-P-C4' energy: -27.820
flat angles P-C4'-P energy: -20.235
tors. eta vs tors. theta energy: -42.812
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: 8, replica: 3
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -493.239962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.239962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.621242 (E_RNA)
where:
Base-Base interactions energy: -344.785
where: short stacking energy: -130.935
Base-Backbone interact. energy: -0.010
local terms energy: -148.826514
where:
bonds (distance) C4'-P energy: -21.407
bonds (distance) P-C4' energy: -31.449
flat angles C4'-P-C4' energy: -28.674
flat angles P-C4'-P energy: -24.072
tors. eta vs tors. theta energy: -43.225
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: 9, replica: 7
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -472.906608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.906608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.101017 (E_RNA)
where:
Base-Base interactions energy: -337.306
where: short stacking energy: -128.486
Base-Backbone interact. energy: -0.214
local terms energy: -135.580517
where:
bonds (distance) C4'-P energy: -22.226
bonds (distance) P-C4' energy: -24.401
flat angles C4'-P-C4' energy: -24.746
flat angles P-C4'-P energy: -19.161
tors. eta vs tors. theta energy: -45.046
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -448.454049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.454049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.511156 (E_RNA)
where:
Base-Base interactions energy: -334.784
where: short stacking energy: -125.963
Base-Backbone interact. energy: -0.269
local terms energy: -114.458074
where:
bonds (distance) C4'-P energy: -15.419
bonds (distance) P-C4' energy: -10.814
flat angles C4'-P-C4' energy: -30.728
flat angles P-C4'-P energy: -17.575
tors. eta vs tors. theta energy: -39.922
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -549.138187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.138187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.973331 (E_RNA)
where:
Base-Base interactions energy: -384.753
where: short stacking energy: -145.162
Base-Backbone interact. energy: -0.001
local terms energy: -165.218901
where:
bonds (distance) C4'-P energy: -31.844
bonds (distance) P-C4' energy: -30.006
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -22.511
tors. eta vs tors. theta energy: -50.307
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: 2, replica: 5
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -530.938848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.938848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.289752 (E_RNA)
where:
Base-Base interactions energy: -369.620
where: short stacking energy: -147.015
Base-Backbone interact. energy: 0.498
local terms energy: -162.168276
where:
bonds (distance) C4'-P energy: -27.147
bonds (distance) P-C4' energy: -30.419
flat angles C4'-P-C4' energy: -29.192
flat angles P-C4'-P energy: -27.011
tors. eta vs tors. theta energy: -48.399
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: 3, replica: 6
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -530.305327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.305327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.501237 (E_RNA)
where:
Base-Base interactions energy: -370.043
where: short stacking energy: -142.442
Base-Backbone interact. energy: 0.541
local terms energy: -160.999945
where:
bonds (distance) C4'-P energy: -25.287
bonds (distance) P-C4' energy: -25.986
flat angles C4'-P-C4' energy: -34.155
flat angles P-C4'-P energy: -26.200
tors. eta vs tors. theta energy: -49.371
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: 8
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -513.614167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.614167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.894505 (E_RNA)
where:
Base-Base interactions energy: -365.928
where: short stacking energy: -142.839
Base-Backbone interact. energy: -0.004
local terms energy: -148.086593
where:
bonds (distance) C4'-P energy: -24.413
bonds (distance) P-C4' energy: -27.359
flat angles C4'-P-C4' energy: -25.184
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -47.339
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -499.059002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.059002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.380329 (E_RNA)
where:
Base-Base interactions energy: -352.177
where: short stacking energy: -133.229
Base-Backbone interact. energy: -0.639
local terms energy: -146.738131
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -25.693
flat angles C4'-P-C4' energy: -28.694
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -43.352
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -510.775447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.775447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.032526 (E_RNA)
where:
Base-Base interactions energy: -369.531
where: short stacking energy: -140.612
Base-Backbone interact. energy: -0.012
local terms energy: -141.489683
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -19.200
flat angles C4'-P-C4' energy: -30.428
flat angles P-C4'-P energy: -23.271
tors. eta vs tors. theta energy: -43.177
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -499.231501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.231501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.808455 (E_RNA)
where:
Base-Base interactions energy: -358.236
where: short stacking energy: -138.410
Base-Backbone interact. energy: -0.229
local terms energy: -141.343183
where:
bonds (distance) C4'-P energy: -25.705
bonds (distance) P-C4' energy: -23.954
flat angles C4'-P-C4' energy: -30.960
flat angles P-C4'-P energy: -15.268
tors. eta vs tors. theta energy: -45.456
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -479.449953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.449953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.004776 (E_RNA)
where:
Base-Base interactions energy: -343.199
where: short stacking energy: -132.397
Base-Backbone interact. energy: -0.506
local terms energy: -136.299278
where:
bonds (distance) C4'-P energy: -17.256
bonds (distance) P-C4' energy: -23.186
flat angles C4'-P-C4' energy: -25.405
flat angles P-C4'-P energy: -24.978
tors. eta vs tors. theta energy: -45.474
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -490.388943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.388943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.868990 (E_RNA)
where:
Base-Base interactions energy: -352.037
where: short stacking energy: -134.671
Base-Backbone interact. energy: -0.209
local terms energy: -138.623290
where:
bonds (distance) C4'-P energy: -22.828
bonds (distance) P-C4' energy: -24.190
flat angles C4'-P-C4' energy: -29.228
flat angles P-C4'-P energy: -17.036
tors. eta vs tors. theta energy: -45.341
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -442.544162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.544162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.729084 (E_RNA)
where:
Base-Base interactions energy: -322.409
where: short stacking energy: -123.775
Base-Backbone interact. energy: -0.473
local terms energy: -122.051779
where:
bonds (distance) C4'-P energy: -17.844
bonds (distance) P-C4' energy: -12.798
flat angles C4'-P-C4' energy: -30.180
flat angles P-C4'-P energy: -19.030
tors. eta vs tors. theta energy: -42.199
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -553.315223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.315223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.431520 (E_RNA)
where:
Base-Base interactions energy: -386.640
where: short stacking energy: -148.179
Base-Backbone interact. energy: -0.001
local terms energy: -166.790417
where:
bonds (distance) C4'-P energy: -28.848
bonds (distance) P-C4' energy: -27.953
flat angles C4'-P-C4' energy: -35.555
flat angles P-C4'-P energy: -25.041
tors. eta vs tors. theta energy: -49.394
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: 5
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -538.970420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.970420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.316764 (E_RNA)
where:
Base-Base interactions energy: -373.676
where: short stacking energy: -140.876
Base-Backbone interact. energy: -0.023
local terms energy: -165.650391
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -34.573
flat angles C4'-P-C4' energy: -31.195
flat angles P-C4'-P energy: -25.006
tors. eta vs tors. theta energy: -49.379
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -523.820632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.820632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.882702 (E_RNA)
where:
Base-Base interactions energy: -376.039
where: short stacking energy: -149.625
Base-Backbone interact. energy: -0.226
local terms energy: -147.617966
where:
bonds (distance) C4'-P energy: -22.194
bonds (distance) P-C4' energy: -28.259
flat angles C4'-P-C4' energy: -29.253
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -46.876
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -519.216508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.216508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.504942 (E_RNA)
where:
Base-Base interactions energy: -366.539
where: short stacking energy: -140.590
Base-Backbone interact. energy: -0.043
local terms energy: -154.607559
where:
bonds (distance) C4'-P energy: -29.073
bonds (distance) P-C4' energy: -24.914
flat angles C4'-P-C4' energy: -31.696
flat angles P-C4'-P energy: -25.757
tors. eta vs tors. theta energy: -43.168
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -506.293735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.293735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.620333 (E_RNA)
where:
Base-Base interactions energy: -359.373
where: short stacking energy: -136.711
Base-Backbone interact. energy: 0.133
local terms energy: -147.380304
where:
bonds (distance) C4'-P energy: -24.389
bonds (distance) P-C4' energy: -25.399
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -20.319
tors. eta vs tors. theta energy: -46.522
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: 1
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -517.358004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.358004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.164287 (E_RNA)
where:
Base-Base interactions energy: -372.106
where: short stacking energy: -144.530
Base-Backbone interact. energy: -0.001
local terms energy: -146.310745
where:
bonds (distance) C4'-P energy: -22.256
bonds (distance) P-C4' energy: -27.049
flat angles C4'-P-C4' energy: -33.401
flat angles P-C4'-P energy: -18.895
tors. eta vs tors. theta energy: -44.710
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -513.744853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.744853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.763976 (E_RNA)
where:
Base-Base interactions energy: -363.178
where: short stacking energy: -137.415
Base-Backbone interact. energy: -0.081
local terms energy: -150.504481
where:
bonds (distance) C4'-P energy: -21.033
bonds (distance) P-C4' energy: -30.229
flat angles C4'-P-C4' energy: -28.182
flat angles P-C4'-P energy: -24.960
tors. eta vs tors. theta energy: -46.101
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: 8, replica: 7
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -460.874252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.874252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.200404 (E_RNA)
where:
Base-Base interactions energy: -325.810
where: short stacking energy: -112.244
Base-Backbone interact. energy: -0.005
local terms energy: -135.385573
where:
bonds (distance) C4'-P energy: -25.238
bonds (distance) P-C4' energy: -26.223
flat angles C4'-P-C4' energy: -25.529
flat angles P-C4'-P energy: -19.595
tors. eta vs tors. theta energy: -38.800
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: 10
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -471.878326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.878326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.162966 (E_RNA)
where:
Base-Base interactions energy: -355.868
where: short stacking energy: -142.482
Base-Backbone interact. energy: -0.003
local terms energy: -116.291789
where:
bonds (distance) C4'-P energy: -14.634
bonds (distance) P-C4' energy: -18.804
flat angles C4'-P-C4' energy: -23.109
flat angles P-C4'-P energy: -16.898
tors. eta vs tors. theta energy: -42.846
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -476.244454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.244454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.740019 (E_RNA)
where:
Base-Base interactions energy: -346.348
where: short stacking energy: -137.936
Base-Backbone interact. energy: 1.572
local terms energy: -131.964023
where:
bonds (distance) C4'-P energy: -14.376
bonds (distance) P-C4' energy: -24.758
flat angles C4'-P-C4' energy: -28.489
flat angles P-C4'-P energy: -18.383
tors. eta vs tors. theta energy: -45.958
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: 4
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -547.840395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.840395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.429236 (E_RNA)
where:
Base-Base interactions energy: -388.498
where: short stacking energy: -154.845
Base-Backbone interact. energy: -0.036
local terms energy: -159.894714
where:
bonds (distance) C4'-P energy: -25.245
bonds (distance) P-C4' energy: -25.929
flat angles C4'-P-C4' energy: -34.825
flat angles P-C4'-P energy: -22.272
tors. eta vs tors. theta energy: -51.624
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -544.068513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.068513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.418030 (E_RNA)
where:
Base-Base interactions energy: -394.268
where: short stacking energy: -156.572
Base-Backbone interact. energy: 3.233
local terms energy: -153.799232
where:
bonds (distance) C4'-P energy: -23.965
bonds (distance) P-C4' energy: -30.721
flat angles C4'-P-C4' energy: -25.275
flat angles P-C4'-P energy: -24.745
tors. eta vs tors. theta energy: -49.093
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -530.953713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.953713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.088608 (E_RNA)
where:
Base-Base interactions energy: -380.260
where: short stacking energy: -145.765
Base-Backbone interact. energy: -0.025
local terms energy: -150.803699
where:
bonds (distance) C4'-P energy: -23.759
bonds (distance) P-C4' energy: -24.710
flat angles C4'-P-C4' energy: -34.525
flat angles P-C4'-P energy: -22.383
tors. eta vs tors. theta energy: -45.427
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: 4, replica: 8
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -521.979810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.979810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.797733 (E_RNA)
where:
Base-Base interactions energy: -371.771
where: short stacking energy: -145.886
Base-Backbone interact. energy: -0.006
local terms energy: -151.667679
where:
bonds (distance) C4'-P energy: -23.157
bonds (distance) P-C4' energy: -31.428
flat angles C4'-P-C4' energy: -30.696
flat angles P-C4'-P energy: -22.828
tors. eta vs tors. theta energy: -43.559
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -506.648587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.648587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.148460 (E_RNA)
where:
Base-Base interactions energy: -356.625
where: short stacking energy: -125.961
Base-Backbone interact. energy: -0.061
local terms energy: -150.463163
where:
bonds (distance) C4'-P energy: -20.539
bonds (distance) P-C4' energy: -30.439
flat angles C4'-P-C4' energy: -31.446
flat angles P-C4'-P energy: -21.482
tors. eta vs tors. theta energy: -46.557
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: 6, replica: 2
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -491.189788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.189788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.654826 (E_RNA)
where:
Base-Base interactions energy: -355.635
where: short stacking energy: -137.932
Base-Backbone interact. energy: -0.005
local terms energy: -137.068465
where:
bonds (distance) C4'-P energy: -21.196
bonds (distance) P-C4' energy: -21.591
flat angles C4'-P-C4' energy: -26.417
flat angles P-C4'-P energy: -24.928
tors. eta vs tors. theta energy: -42.937
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -505.516366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.516366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.907996 (E_RNA)
where:
Base-Base interactions energy: -368.453
where: short stacking energy: -144.280
Base-Backbone interact. energy: -0.007
local terms energy: -137.448407
where:
bonds (distance) C4'-P energy: -22.113
bonds (distance) P-C4' energy: -19.893
flat angles C4'-P-C4' energy: -26.919
flat angles P-C4'-P energy: -22.528
tors. eta vs tors. theta energy: -45.995
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -485.381921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.381921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.886503 (E_RNA)
where:
Base-Base interactions energy: -346.882
where: short stacking energy: -120.441
Base-Backbone interact. energy: -0.006
local terms energy: -140.700300
where:
bonds (distance) C4'-P energy: -20.605
bonds (distance) P-C4' energy: -27.931
flat angles C4'-P-C4' energy: -25.968
flat angles P-C4'-P energy: -23.435
tors. eta vs tors. theta energy: -42.762
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -463.713070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.713070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.924995 (E_RNA)
where:
Base-Base interactions energy: -340.759
where: short stacking energy: -128.516
Base-Backbone interact. energy: -0.018
local terms energy: -123.148212
where:
bonds (distance) C4'-P energy: -25.324
bonds (distance) P-C4' energy: -22.337
flat angles C4'-P-C4' energy: -17.428
flat angles P-C4'-P energy: -17.107
tors. eta vs tors. theta energy: -40.953
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: 10, replica: 3
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -484.763881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.763881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.378242 (E_RNA)
where:
Base-Base interactions energy: -342.731
where: short stacking energy: -131.081
Base-Backbone interact. energy: 1.600
local terms energy: -144.247679
where:
bonds (distance) C4'-P energy: -26.134
bonds (distance) P-C4' energy: -21.071
flat angles C4'-P-C4' energy: -27.803
flat angles P-C4'-P energy: -21.709
tors. eta vs tors. theta energy: -47.530
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -543.122307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.122307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.769101 (E_RNA)
where:
Base-Base interactions energy: -381.055
where: short stacking energy: -150.494
Base-Backbone interact. energy: -0.107
local terms energy: -162.606954
where:
bonds (distance) C4'-P energy: -27.844
bonds (distance) P-C4' energy: -29.886
flat angles C4'-P-C4' energy: -33.079
flat angles P-C4'-P energy: -22.489
tors. eta vs tors. theta energy: -49.310
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: 2, replica: 6
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -534.573332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.573332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.895657 (E_RNA)
where:
Base-Base interactions energy: -372.412
where: short stacking energy: -137.328
Base-Backbone interact. energy: -0.001
local terms energy: -162.482184
where:
bonds (distance) C4'-P energy: -30.218
bonds (distance) P-C4' energy: -30.680
flat angles C4'-P-C4' energy: -29.556
flat angles P-C4'-P energy: -22.511
tors. eta vs tors. theta energy: -49.517
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: 3, replica: 5
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -530.376001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.376001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.239415 (E_RNA)
where:
Base-Base interactions energy: -365.409
where: short stacking energy: -143.231
Base-Backbone interact. energy: 0.238
local terms energy: -166.067870
where:
bonds (distance) C4'-P energy: -30.189
bonds (distance) P-C4' energy: -29.161
flat angles C4'-P-C4' energy: -35.706
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -48.547
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: 4, replica: 8
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -528.345745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.345745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.364890 (E_RNA)
where:
Base-Base interactions energy: -374.133
where: short stacking energy: -148.620
Base-Backbone interact. energy: -0.002
local terms energy: -155.535672
where:
bonds (distance) C4'-P energy: -28.273
bonds (distance) P-C4' energy: -27.158
flat angles C4'-P-C4' energy: -30.895
flat angles P-C4'-P energy: -19.592
tors. eta vs tors. theta energy: -49.617
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -506.066303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.066303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.184034 (E_RNA)
where:
Base-Base interactions energy: -366.275
where: short stacking energy: -145.849
Base-Backbone interact. energy: -0.005
local terms energy: -139.904344
where:
bonds (distance) C4'-P energy: -22.603
bonds (distance) P-C4' energy: -24.162
flat angles C4'-P-C4' energy: -25.403
flat angles P-C4'-P energy: -23.879
tors. eta vs tors. theta energy: -43.857
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -501.728818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.728818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.348210 (E_RNA)
where:
Base-Base interactions energy: -350.422
where: short stacking energy: -143.516
Base-Backbone interact. energy: -0.002
local terms energy: -151.924152
where:
bonds (distance) C4'-P energy: -28.859
bonds (distance) P-C4' energy: -26.866
flat angles C4'-P-C4' energy: -26.425
flat angles P-C4'-P energy: -22.337
tors. eta vs tors. theta energy: -47.436
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -494.063839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.063839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.393316 (E_RNA)
where:
Base-Base interactions energy: -356.212
where: short stacking energy: -139.963
Base-Backbone interact. energy: -0.004
local terms energy: -138.176956
where:
bonds (distance) C4'-P energy: -20.501
bonds (distance) P-C4' energy: -25.003
flat angles C4'-P-C4' energy: -29.916
flat angles P-C4'-P energy: -20.401
tors. eta vs tors. theta energy: -42.356
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: 1
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -498.066928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.066928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.712804 (E_RNA)
where:
Base-Base interactions energy: -358.167
where: short stacking energy: -132.939
Base-Backbone interact. energy: -0.000
local terms energy: -140.545432
where:
bonds (distance) C4'-P energy: -24.773
bonds (distance) P-C4' energy: -20.899
flat angles C4'-P-C4' energy: -30.369
flat angles P-C4'-P energy: -19.743
tors. eta vs tors. theta energy: -44.760
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: 3
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -472.747447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.747447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.492363 (E_RNA)
where:
Base-Base interactions energy: -334.585
where: short stacking energy: -123.268
Base-Backbone interact. energy: -0.119
local terms energy: -138.788674
where:
bonds (distance) C4'-P energy: -23.517
bonds (distance) P-C4' energy: -25.625
flat angles C4'-P-C4' energy: -31.302
flat angles P-C4'-P energy: -21.781
tors. eta vs tors. theta energy: -36.563
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: 7
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -449.764765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.764765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.910370 (E_RNA)
where:
Base-Base interactions energy: -338.728
where: short stacking energy: -124.409
Base-Backbone interact. energy: -0.043
local terms energy: -111.140127
where:
bonds (distance) C4'-P energy: -16.634
bonds (distance) P-C4' energy: -19.441
flat angles C4'-P-C4' energy: -19.531
flat angles P-C4'-P energy: -14.532
tors. eta vs tors. theta energy: -41.002
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: 1, replica: 4
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -551.788902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.788902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.961506 (E_RNA)
where:
Base-Base interactions energy: -391.329
where: short stacking energy: -147.080
Base-Backbone interact. energy: -0.069
local terms energy: -160.563360
where:
bonds (distance) C4'-P energy: -25.682
bonds (distance) P-C4' energy: -31.918
flat angles C4'-P-C4' energy: -31.855
flat angles P-C4'-P energy: -21.254
tors. eta vs tors. theta energy: -49.854
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: 5
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -537.475911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.475911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.816510 (E_RNA)
where:
Base-Base interactions energy: -373.365
where: short stacking energy: -145.160
Base-Backbone interact. energy: -0.014
local terms energy: -164.560833
where:
bonds (distance) C4'-P energy: -27.606
bonds (distance) P-C4' energy: -33.258
flat angles C4'-P-C4' energy: -31.342
flat angles P-C4'-P energy: -24.831
tors. eta vs tors. theta energy: -47.523
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -531.377506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.377506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.777624 (E_RNA)
where:
Base-Base interactions energy: -380.975
where: short stacking energy: -154.917
Base-Backbone interact. energy: -0.001
local terms energy: -150.801495
where:
bonds (distance) C4'-P energy: -25.248
bonds (distance) P-C4' energy: -25.974
flat angles C4'-P-C4' energy: -26.617
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -48.589
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: 8
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -513.639046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.639046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.702276 (E_RNA)
where:
Base-Base interactions energy: -372.208
where: short stacking energy: -143.803
Base-Backbone interact. energy: -0.217
local terms energy: -141.277547
where:
bonds (distance) C4'-P energy: -30.027
bonds (distance) P-C4' energy: -23.183
flat angles C4'-P-C4' energy: -24.513
flat angles P-C4'-P energy: -17.041
tors. eta vs tors. theta energy: -46.514
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: 5, replica: 2
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -509.146982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.146982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.833520 (E_RNA)
where:
Base-Base interactions energy: -363.620
where: short stacking energy: -140.394
Base-Backbone interact. energy: -0.002
local terms energy: -147.143463
where:
bonds (distance) C4'-P energy: -20.871
bonds (distance) P-C4' energy: -28.731
flat angles C4'-P-C4' energy: -28.873
flat angles P-C4'-P energy: -24.582
tors. eta vs tors. theta energy: -44.087
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -507.683671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.683671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.978217 (E_RNA)
where:
Base-Base interactions energy: -364.558
where: short stacking energy: -144.076
Base-Backbone interact. energy: -0.002
local terms energy: -143.418637
where:
bonds (distance) C4'-P energy: -23.668
bonds (distance) P-C4' energy: -19.760
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -22.025
tors. eta vs tors. theta energy: -47.861
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: 9
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -496.726455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.726455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.004048 (E_RNA)
where:
Base-Base interactions energy: -365.438
where: short stacking energy: -135.764
Base-Backbone interact. energy: 0.603
local terms energy: -133.169330
where:
bonds (distance) C4'-P energy: -24.316
bonds (distance) P-C4' energy: -15.142
flat angles C4'-P-C4' energy: -26.816
flat angles P-C4'-P energy: -19.858
tors. eta vs tors. theta energy: -47.036
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: 1
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -487.565836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.565836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.368393 (E_RNA)
where:
Base-Base interactions energy: -356.928
where: short stacking energy: -130.188
Base-Backbone interact. energy: -0.002
local terms energy: -131.438450
where:
bonds (distance) C4'-P energy: -18.265
bonds (distance) P-C4' energy: -26.027
flat angles C4'-P-C4' energy: -26.979
flat angles P-C4'-P energy: -15.257
tors. eta vs tors. theta energy: -44.910
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -497.811083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.811083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.329743 (E_RNA)
where:
Base-Base interactions energy: -346.820
where: short stacking energy: -132.804
Base-Backbone interact. energy: -0.633
local terms energy: -150.876372
where:
bonds (distance) C4'-P energy: -24.756
bonds (distance) P-C4' energy: -24.542
flat angles C4'-P-C4' energy: -32.097
flat angles P-C4'-P energy: -24.707
tors. eta vs tors. theta energy: -44.774
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: 10, replica: 7
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -467.767522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.767522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.394969 (E_RNA)
where:
Base-Base interactions energy: -335.670
where: short stacking energy: -120.661
Base-Backbone interact. energy: 0.928
local terms energy: -133.653094
where:
bonds (distance) C4'-P energy: -25.798
bonds (distance) P-C4' energy: -24.886
flat angles C4'-P-C4' energy: -21.489
flat angles P-C4'-P energy: -20.272
tors. eta vs tors. theta energy: -41.208
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: 1, replica: 5
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -538.464863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.464863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.743591 (E_RNA)
where:
Base-Base interactions energy: -383.416
where: short stacking energy: -150.572
Base-Backbone interact. energy: -0.413
local terms energy: -154.927616
where:
bonds (distance) C4'-P energy: -22.439
bonds (distance) P-C4' energy: -25.812
flat angles C4'-P-C4' energy: -33.705
flat angles P-C4'-P energy: -23.593
tors. eta vs tors. theta energy: -49.378
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -549.850872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.850872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.161236 (E_RNA)
where:
Base-Base interactions energy: -377.930
where: short stacking energy: -148.996
Base-Backbone interact. energy: 0.819
local terms energy: -173.050301
where:
bonds (distance) C4'-P energy: -32.528
bonds (distance) P-C4' energy: -31.115
flat angles C4'-P-C4' energy: -32.780
flat angles P-C4'-P energy: -27.232
tors. eta vs tors. theta energy: -49.395
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: 422
Temperature: 1.000000
Total energy: -538.773619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.773619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.995117 (E_RNA)
where:
Base-Base interactions energy: -378.144
where: short stacking energy: -148.997
Base-Backbone interact. energy: -0.001
local terms energy: -160.928063
where:
bonds (distance) C4'-P energy: -29.467
bonds (distance) P-C4' energy: -17.621
flat angles C4'-P-C4' energy: -33.436
flat angles P-C4'-P energy: -28.850
tors. eta vs tors. theta energy: -51.555
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -515.388191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.388191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.136201 (E_RNA)
where:
Base-Base interactions energy: -365.926
where: short stacking energy: -138.089
Base-Backbone interact. energy: -0.001
local terms energy: -150.209443
where:
bonds (distance) C4'-P energy: -26.702
bonds (distance) P-C4' energy: -29.340
flat angles C4'-P-C4' energy: -27.399
flat angles P-C4'-P energy: -20.233
tors. eta vs tors. theta energy: -46.536
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: 5, replica: 10
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -526.668983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.668983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.953661 (E_RNA)
where:
Base-Base interactions energy: -371.197
where: short stacking energy: -145.091
Base-Backbone interact. energy: -0.610
local terms energy: -155.909900
where:
bonds (distance) C4'-P energy: -31.674
bonds (distance) P-C4' energy: -21.789
flat angles C4'-P-C4' energy: -30.232
flat angles P-C4'-P energy: -24.711
tors. eta vs tors. theta energy: -47.505
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -506.115805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.115805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.307560 (E_RNA)
where:
Base-Base interactions energy: -356.761
where: short stacking energy: -136.668
Base-Backbone interact. energy: -0.613
local terms energy: -148.934169
where:
bonds (distance) C4'-P energy: -22.751
bonds (distance) P-C4' energy: -27.579
flat angles C4'-P-C4' energy: -32.441
flat angles P-C4'-P energy: -23.936
tors. eta vs tors. theta energy: -42.227
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: 422
Temperature: 1.200000
Total energy: -488.737648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.737648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.103281 (E_RNA)
where:
Base-Base interactions energy: -345.020
where: short stacking energy: -133.992
Base-Backbone interact. energy: -0.019
local terms energy: -144.063853
where:
bonds (distance) C4'-P energy: -25.163
bonds (distance) P-C4' energy: -24.330
flat angles C4'-P-C4' energy: -31.831
flat angles P-C4'-P energy: -18.454
tors. eta vs tors. theta energy: -44.286
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: 9
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -479.693983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.693983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.236409 (E_RNA)
where:
Base-Base interactions energy: -342.321
where: short stacking energy: -130.286
Base-Backbone interact. energy: -1.255
local terms energy: -136.660107
where:
bonds (distance) C4'-P energy: -20.992
bonds (distance) P-C4' energy: -22.458
flat angles C4'-P-C4' energy: -30.187
flat angles P-C4'-P energy: -20.445
tors. eta vs tors. theta energy: -42.578
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: 7
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -473.053680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.053680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.225201 (E_RNA)
where:
Base-Base interactions energy: -338.771
where: short stacking energy: -126.681
Base-Backbone interact. energy: -0.499
local terms energy: -135.781377
where:
bonds (distance) C4'-P energy: -23.215
bonds (distance) P-C4' energy: -20.284
flat angles C4'-P-C4' energy: -28.595
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -38.565
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -482.851137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.851137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.403471 (E_RNA)
where:
Base-Base interactions energy: -347.407
where: short stacking energy: -134.810
Base-Backbone interact. energy: -0.340
local terms energy: -136.656654
where:
bonds (distance) C4'-P energy: -24.319
bonds (distance) P-C4' energy: -25.273
flat angles C4'-P-C4' energy: -26.590
flat angles P-C4'-P energy: -14.994
tors. eta vs tors. theta energy: -45.482
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: 1, replica: 5
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -544.583474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.583474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.726047 (E_RNA)
where:
Base-Base interactions energy: -388.997
where: short stacking energy: -149.434
Base-Backbone interact. energy: -0.001
local terms energy: -157.066816
where:
bonds (distance) C4'-P energy: -28.287
bonds (distance) P-C4' energy: -27.728
flat angles C4'-P-C4' energy: -31.855
flat angles P-C4'-P energy: -19.669
tors. eta vs tors. theta energy: -49.527
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -540.086233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.086233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.254754 (E_RNA)
where:
Base-Base interactions energy: -393.581
where: short stacking energy: -156.274
Base-Backbone interact. energy: -0.001
local terms energy: -146.672032
where:
bonds (distance) C4'-P energy: -25.819
bonds (distance) P-C4' energy: -24.240
flat angles C4'-P-C4' energy: -29.629
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -49.058
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: 4
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -527.272816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.272816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.703128 (E_RNA)
where:
Base-Base interactions energy: -382.608
where: short stacking energy: -146.815
Base-Backbone interact. energy: 0.373
local terms energy: -145.468119
where:
bonds (distance) C4'-P energy: -24.363
bonds (distance) P-C4' energy: -22.166
flat angles C4'-P-C4' energy: -30.090
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -49.295
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: 4, replica: 10
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -527.678574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.678574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.124146 (E_RNA)
where:
Base-Base interactions energy: -375.477
where: short stacking energy: -150.206
Base-Backbone interact. energy: -0.001
local terms energy: -152.646225
where:
bonds (distance) C4'-P energy: -21.339
bonds (distance) P-C4' energy: -24.894
flat angles C4'-P-C4' energy: -34.237
flat angles P-C4'-P energy: -23.702
tors. eta vs tors. theta energy: -48.474
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -514.419546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.419546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.762263 (E_RNA)
where:
Base-Base interactions energy: -370.034
where: short stacking energy: -147.986
Base-Backbone interact. energy: -0.004
local terms energy: -144.724463
where:
bonds (distance) C4'-P energy: -18.207
bonds (distance) P-C4' energy: -27.328
flat angles C4'-P-C4' energy: -28.661
flat angles P-C4'-P energy: -20.299
tors. eta vs tors. theta energy: -50.229
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -494.243361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.243361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.611998 (E_RNA)
where:
Base-Base interactions energy: -354.483
where: short stacking energy: -132.610
Base-Backbone interact. energy: -0.426
local terms energy: -141.871678
where:
bonds (distance) C4'-P energy: -23.857
bonds (distance) P-C4' energy: -23.098
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -24.833
tors. eta vs tors. theta energy: -40.707
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -489.217505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.217505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.532686 (E_RNA)
where:
Base-Base interactions energy: -339.884
where: short stacking energy: -129.348
Base-Backbone interact. energy: -0.039
local terms energy: -149.610031
where:
bonds (distance) C4'-P energy: -25.963
bonds (distance) P-C4' energy: -29.486
flat angles C4'-P-C4' energy: -29.346
flat angles P-C4'-P energy: -23.036
tors. eta vs tors. theta energy: -41.778
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: 7
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -488.443820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.443820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.777153 (E_RNA)
where:
Base-Base interactions energy: -360.303
where: short stacking energy: -133.443
Base-Backbone interact. energy: -0.010
local terms energy: -128.463902
where:
bonds (distance) C4'-P energy: -15.444
bonds (distance) P-C4' energy: -22.312
flat angles C4'-P-C4' energy: -31.088
flat angles P-C4'-P energy: -16.819
tors. eta vs tors. theta energy: -42.800
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: 423
Temperature: 1.300000
Total energy: -481.783423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.783423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.863772 (E_RNA)
where:
Base-Base interactions energy: -349.126
where: short stacking energy: -138.992
Base-Backbone interact. energy: -0.017
local terms energy: -133.720866
where:
bonds (distance) C4'-P energy: -25.327
bonds (distance) P-C4' energy: -25.317
flat angles C4'-P-C4' energy: -23.943
flat angles P-C4'-P energy: -17.173
tors. eta vs tors. theta energy: -41.961
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -466.725767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.725767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.470800 (E_RNA)
where:
Base-Base interactions energy: -340.905
where: short stacking energy: -127.708
Base-Backbone interact. energy: -0.002
local terms energy: -127.211145
where:
bonds (distance) C4'-P energy: -20.023
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -25.755
flat angles P-C4'-P energy: -15.669
tors. eta vs tors. theta energy: -42.023
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -545.952327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.952327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.348458 (E_RNA)
where:
Base-Base interactions energy: -386.180
where: short stacking energy: -150.268
Base-Backbone interact. energy: -0.017
local terms energy: -160.687716
where:
bonds (distance) C4'-P energy: -25.288
bonds (distance) P-C4' energy: -28.938
flat angles C4'-P-C4' energy: -33.479
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -49.152
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -532.520089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.520089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.713870 (E_RNA)
where:
Base-Base interactions energy: -372.147
where: short stacking energy: -149.320
Base-Backbone interact. energy: -0.012
local terms energy: -160.555101
where:
bonds (distance) C4'-P energy: -30.330
bonds (distance) P-C4' energy: -30.257
flat angles C4'-P-C4' energy: -30.111
flat angles P-C4'-P energy: -23.863
tors. eta vs tors. theta energy: -45.994
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -527.056328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.056328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.260014 (E_RNA)
where:
Base-Base interactions energy: -378.449
where: short stacking energy: -146.409
Base-Backbone interact. energy: -0.291
local terms energy: -150.357574
where:
bonds (distance) C4'-P energy: -24.624
bonds (distance) P-C4' energy: -29.523
flat angles C4'-P-C4' energy: -28.427
flat angles P-C4'-P energy: -20.478
tors. eta vs tors. theta energy: -47.306
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -524.567417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.567417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.809319 (E_RNA)
where:
Base-Base interactions energy: -371.106
where: short stacking energy: -141.620
Base-Backbone interact. energy: -0.004
local terms energy: -153.699218
where:
bonds (distance) C4'-P energy: -29.919
bonds (distance) P-C4' energy: -24.197
flat angles C4'-P-C4' energy: -30.576
flat angles P-C4'-P energy: -21.918
tors. eta vs tors. theta energy: -47.089
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -504.404103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.404103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.691715 (E_RNA)
where:
Base-Base interactions energy: -360.018
where: short stacking energy: -140.141
Base-Backbone interact. energy: 0.084
local terms energy: -145.380755
where:
bonds (distance) C4'-P energy: -15.960
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -32.354
flat angles P-C4'-P energy: -25.564
tors. eta vs tors. theta energy: -42.189
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -496.141388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.141388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.257093 (E_RNA)
where:
Base-Base interactions energy: -362.747
where: short stacking energy: -139.032
Base-Backbone interact. energy: 0.430
local terms energy: -133.941035
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -22.710
flat angles C4'-P-C4' energy: -20.810
flat angles P-C4'-P energy: -21.465
tors. eta vs tors. theta energy: -44.837
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -500.343745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.343745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.692579 (E_RNA)
where:
Base-Base interactions energy: -353.667
where: short stacking energy: -137.494
Base-Backbone interact. energy: -0.079
local terms energy: -146.946558
where:
bonds (distance) C4'-P energy: -24.605
bonds (distance) P-C4' energy: -26.748
flat angles C4'-P-C4' energy: -30.413
flat angles P-C4'-P energy: -21.102
tors. eta vs tors. theta energy: -44.080
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -495.985202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.985202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.615138 (E_RNA)
where:
Base-Base interactions energy: -356.017
where: short stacking energy: -141.214
Base-Backbone interact. energy: -0.449
local terms energy: -140.149635
where:
bonds (distance) C4'-P energy: -26.398
bonds (distance) P-C4' energy: -22.111
flat angles C4'-P-C4' energy: -31.208
flat angles P-C4'-P energy: -17.607
tors. eta vs tors. theta energy: -42.826
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: 9, replica: 9
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -486.772867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.772867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.610209 (E_RNA)
where:
Base-Base interactions energy: -358.415
where: short stacking energy: -136.722
Base-Backbone interact. energy: -0.005
local terms energy: -129.190253
where:
bonds (distance) C4'-P energy: -20.311
bonds (distance) P-C4' energy: -23.415
flat angles C4'-P-C4' energy: -26.371
flat angles P-C4'-P energy: -18.213
tors. eta vs tors. theta energy: -40.881
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: 3
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -472.180268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.180268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.673511 (E_RNA)
where:
Base-Base interactions energy: -342.971
where: short stacking energy: -122.771
Base-Backbone interact. energy: -0.004
local terms energy: -129.917350
where:
bonds (distance) C4'-P energy: -19.023
bonds (distance) P-C4' energy: -22.413
flat angles C4'-P-C4' energy: -25.651
flat angles P-C4'-P energy: -20.084
tors. eta vs tors. theta energy: -42.746
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -550.956830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.956830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.055638 (E_RNA)
where:
Base-Base interactions energy: -387.809
where: short stacking energy: -152.468
Base-Backbone interact. energy: -0.005
local terms energy: -163.727939
where:
bonds (distance) C4'-P energy: -29.283
bonds (distance) P-C4' energy: -32.247
flat angles C4'-P-C4' energy: -30.433
flat angles P-C4'-P energy: -24.536
tors. eta vs tors. theta energy: -47.228
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -536.871341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.871341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.947585 (E_RNA)
where:
Base-Base interactions energy: -385.389
where: short stacking energy: -155.339
Base-Backbone interact. energy: -0.032
local terms energy: -151.526187
where:
bonds (distance) C4'-P energy: -22.535
bonds (distance) P-C4' energy: -23.797
flat angles C4'-P-C4' energy: -30.224
flat angles P-C4'-P energy: -25.009
tors. eta vs tors. theta energy: -49.962
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -524.778607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.778607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.963364 (E_RNA)
where:
Base-Base interactions energy: -368.489
where: short stacking energy: -139.560
Base-Backbone interact. energy: -0.017
local terms energy: -157.839985
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -32.268
flat angles C4'-P-C4' energy: -30.421
flat angles P-C4'-P energy: -21.063
tors. eta vs tors. theta energy: -47.017
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -517.027977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.027977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.201351 (E_RNA)
where:
Base-Base interactions energy: -370.940
where: short stacking energy: -143.245
Base-Backbone interact. energy: -0.004
local terms energy: -146.256864
where:
bonds (distance) C4'-P energy: -25.700
bonds (distance) P-C4' energy: -26.793
flat angles C4'-P-C4' energy: -27.250
flat angles P-C4'-P energy: -20.163
tors. eta vs tors. theta energy: -46.350
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: 425
Temperature: 1.100000
Total energy: -515.223736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.223736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.079485 (E_RNA)
where:
Base-Base interactions energy: -366.952
where: short stacking energy: -143.861
Base-Backbone interact. energy: -0.052
local terms energy: -149.075384
where:
bonds (distance) C4'-P energy: -20.465
bonds (distance) P-C4' energy: -29.483
flat angles C4'-P-C4' energy: -31.210
flat angles P-C4'-P energy: -19.873
tors. eta vs tors. theta energy: -48.044
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -504.581675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.581675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.146082 (E_RNA)
where:
Base-Base interactions energy: -366.772
where: short stacking energy: -139.335
Base-Backbone interact. energy: -0.002
local terms energy: -139.409174
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -16.570
flat angles C4'-P-C4' energy: -26.705
flat angles P-C4'-P energy: -24.527
tors. eta vs tors. theta energy: -44.784
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -500.931654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.931654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.639096 (E_RNA)
where:
Base-Base interactions energy: -366.438
where: short stacking energy: -138.286
Base-Backbone interact. energy: -0.002
local terms energy: -135.198425
where:
bonds (distance) C4'-P energy: -15.026
bonds (distance) P-C4' energy: -21.387
flat angles C4'-P-C4' energy: -29.189
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -46.409
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: 9
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -491.064764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.064764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.660028 (E_RNA)
where:
Base-Base interactions energy: -352.420
where: short stacking energy: -138.730
Base-Backbone interact. energy: -0.002
local terms energy: -139.238296
where:
bonds (distance) C4'-P energy: -19.993
bonds (distance) P-C4' energy: -25.263
flat angles C4'-P-C4' energy: -29.340
flat angles P-C4'-P energy: -21.150
tors. eta vs tors. theta energy: -43.493
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -483.072334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.072334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.479441 (E_RNA)
where:
Base-Base interactions energy: -346.880
where: short stacking energy: -134.836
Base-Backbone interact. energy: -0.002
local terms energy: -136.597723
where:
bonds (distance) C4'-P energy: -18.670
bonds (distance) P-C4' energy: -21.805
flat angles C4'-P-C4' energy: -30.920
flat angles P-C4'-P energy: -19.776
tors. eta vs tors. theta energy: -45.427
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: 3
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -455.942389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.942389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.234228 (E_RNA)
where:
Base-Base interactions energy: -325.769
where: short stacking energy: -122.911
Base-Backbone interact. energy: -0.001
local terms energy: -131.464391
where:
bonds (distance) C4'-P energy: -24.757
bonds (distance) P-C4' energy: -28.026
flat angles C4'-P-C4' energy: -21.248
flat angles P-C4'-P energy: -17.595
tors. eta vs tors. theta energy: -39.840
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -547.911669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.911669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.364861 (E_RNA)
where:
Base-Base interactions energy: -388.960
where: short stacking energy: -154.842
Base-Backbone interact. energy: -0.303
local terms energy: -159.102415
where:
bonds (distance) C4'-P energy: -29.548
bonds (distance) P-C4' energy: -28.617
flat angles C4'-P-C4' energy: -30.321
flat angles P-C4'-P energy: -20.570
tors. eta vs tors. theta energy: -50.046
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -535.570228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.570228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.789230 (E_RNA)
where:
Base-Base interactions energy: -376.316
where: short stacking energy: -150.961
Base-Backbone interact. energy: -0.009
local terms energy: -160.010889
where:
bonds (distance) C4'-P energy: -28.335
bonds (distance) P-C4' energy: -29.110
flat angles C4'-P-C4' energy: -34.491
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -47.870
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -530.525767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.525767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.922275 (E_RNA)
where:
Base-Base interactions energy: -378.195
where: short stacking energy: -144.619
Base-Backbone interact. energy: 0.061
local terms energy: -152.788084
where:
bonds (distance) C4'-P energy: -29.940
bonds (distance) P-C4' energy: -26.698
flat angles C4'-P-C4' energy: -27.380
flat angles P-C4'-P energy: -22.249
tors. eta vs tors. theta energy: -46.522
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -503.981375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.981375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.530570 (E_RNA)
where:
Base-Base interactions energy: -358.064
where: short stacking energy: -135.421
Base-Backbone interact. energy: -0.007
local terms energy: -146.459434
where:
bonds (distance) C4'-P energy: -21.680
bonds (distance) P-C4' energy: -28.667
flat angles C4'-P-C4' energy: -30.451
flat angles P-C4'-P energy: -19.320
tors. eta vs tors. theta energy: -46.341
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -516.751009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.751009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.216238 (E_RNA)
where:
Base-Base interactions energy: -360.820
where: short stacking energy: -143.210
Base-Backbone interact. energy: -0.082
local terms energy: -156.313660
where:
bonds (distance) C4'-P energy: -23.248
bonds (distance) P-C4' energy: -31.584
flat angles C4'-P-C4' energy: -33.161
flat angles P-C4'-P energy: -22.259
tors. eta vs tors. theta energy: -46.062
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: 8
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -508.599302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.599302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.261998 (E_RNA)
where:
Base-Base interactions energy: -368.495
where: short stacking energy: -137.974
Base-Backbone interact. energy: -0.068
local terms energy: -141.120676
where:
bonds (distance) C4'-P energy: -18.306
bonds (distance) P-C4' energy: -25.121
flat angles C4'-P-C4' energy: -29.636
flat angles P-C4'-P energy: -21.633
tors. eta vs tors. theta energy: -46.425
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -502.695536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.695536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.981098 (E_RNA)
where:
Base-Base interactions energy: -351.286
where: short stacking energy: -135.966
Base-Backbone interact. energy: -0.002
local terms energy: -151.693549
where:
bonds (distance) C4'-P energy: -29.448
bonds (distance) P-C4' energy: -22.673
flat angles C4'-P-C4' energy: -32.191
flat angles P-C4'-P energy: -24.142
tors. eta vs tors. theta energy: -43.240
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -500.936569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.936569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.254187 (E_RNA)
where:
Base-Base interactions energy: -364.247
where: short stacking energy: -144.654
Base-Backbone interact. energy: -0.004
local terms energy: -137.003719
where:
bonds (distance) C4'-P energy: -16.610
bonds (distance) P-C4' energy: -18.552
flat angles C4'-P-C4' energy: -31.656
flat angles P-C4'-P energy: -24.082
tors. eta vs tors. theta energy: -46.104
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: 7
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -487.070080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.070080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.433666 (E_RNA)
where:
Base-Base interactions energy: -352.031
where: short stacking energy: -129.275
Base-Backbone interact. energy: -0.007
local terms energy: -135.396421
where:
bonds (distance) C4'-P energy: -17.392
bonds (distance) P-C4' energy: -28.098
flat angles C4'-P-C4' energy: -30.074
flat angles P-C4'-P energy: -18.695
tors. eta vs tors. theta energy: -41.137
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: 426
Temperature: 1.350000
Total energy: -484.694165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.694165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.742607 (E_RNA)
where:
Base-Base interactions energy: -346.711
where: short stacking energy: -134.499
Base-Backbone interact. energy: -0.097
local terms energy: -138.935003
where:
bonds (distance) C4'-P energy: -19.395
bonds (distance) P-C4' energy: -26.345
flat angles C4'-P-C4' energy: -24.780
flat angles P-C4'-P energy: -24.545
tors. eta vs tors. theta energy: -43.870
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -549.668663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.668663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.828911 (E_RNA)
where:
Base-Base interactions energy: -389.513
where: short stacking energy: -152.321
Base-Backbone interact. energy: -0.000
local terms energy: -160.315166
where:
bonds (distance) C4'-P energy: -24.780
bonds (distance) P-C4' energy: -28.020
flat angles C4'-P-C4' energy: -34.395
flat angles P-C4'-P energy: -23.709
tors. eta vs tors. theta energy: -49.412
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -543.907641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.907641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.140267 (E_RNA)
where:
Base-Base interactions energy: -380.065
where: short stacking energy: -149.783
Base-Backbone interact. energy: -0.033
local terms energy: -164.711123
where:
bonds (distance) C4'-P energy: -25.505
bonds (distance) P-C4' energy: -29.733
flat angles C4'-P-C4' energy: -32.730
flat angles P-C4'-P energy: -26.353
tors. eta vs tors. theta energy: -50.390
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -532.272144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.272144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.519915 (E_RNA)
where:
Base-Base interactions energy: -384.598
where: short stacking energy: -150.364
Base-Backbone interact. energy: -0.002
local terms energy: -147.920532
where:
bonds (distance) C4'-P energy: -28.467
bonds (distance) P-C4' energy: -23.598
flat angles C4'-P-C4' energy: -26.243
flat angles P-C4'-P energy: -20.750
tors. eta vs tors. theta energy: -48.862
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -512.832286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.832286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.444815 (E_RNA)
where:
Base-Base interactions energy: -370.248
where: short stacking energy: -138.342
Base-Backbone interact. energy: -0.047
local terms energy: -143.149932
where:
bonds (distance) C4'-P energy: -20.584
bonds (distance) P-C4' energy: -25.072
flat angles C4'-P-C4' energy: -28.745
flat angles P-C4'-P energy: -25.777
tors. eta vs tors. theta energy: -42.972
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -513.563666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.563666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.944520 (E_RNA)
where:
Base-Base interactions energy: -361.707
where: short stacking energy: -137.949
Base-Backbone interact. energy: -0.628
local terms energy: -151.978714
where:
bonds (distance) C4'-P energy: -29.472
bonds (distance) P-C4' energy: -27.839
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -20.037
tors. eta vs tors. theta energy: -45.158
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -502.949284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.949284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.330032 (E_RNA)
where:
Base-Base interactions energy: -362.501
where: short stacking energy: -139.444
Base-Backbone interact. energy: -0.002
local terms energy: -144.339902
where:
bonds (distance) C4'-P energy: -26.556
bonds (distance) P-C4' energy: -25.368
flat angles C4'-P-C4' energy: -26.698
flat angles P-C4'-P energy: -21.744
tors. eta vs tors. theta energy: -43.974
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.512 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -502.445766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.445766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.044773 (E_RNA)
where:
Base-Base interactions energy: -351.342
where: short stacking energy: -137.726
Base-Backbone interact. energy: -0.006
local terms energy: -151.696480
where:
bonds (distance) C4'-P energy: -28.735
bonds (distance) P-C4' energy: -24.660
flat angles C4'-P-C4' energy: -30.196
flat angles P-C4'-P energy: -21.433
tors. eta vs tors. theta energy: -46.672
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -479.448283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.448283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.577856 (E_RNA)
where:
Base-Base interactions energy: -338.479
where: short stacking energy: -133.749
Base-Backbone interact. energy: -0.010
local terms energy: -143.088246
where:
bonds (distance) C4'-P energy: -24.440
bonds (distance) P-C4' energy: -29.160
flat angles C4'-P-C4' energy: -27.969
flat angles P-C4'-P energy: -16.799
tors. eta vs tors. theta energy: -44.719
Dist. restrs. and SS energy: 2.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -471.421013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.421013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.780773 (E_RNA)
where:
Base-Base interactions energy: -346.709
where: short stacking energy: -134.191
Base-Backbone interact. energy: -0.005
local terms energy: -125.712243
where:
bonds (distance) C4'-P energy: -19.847
bonds (distance) P-C4' energy: -22.181
flat angles C4'-P-C4' energy: -20.859
flat angles P-C4'-P energy: -19.328
tors. eta vs tors. theta energy: -43.497
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -474.102235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.102235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.384095 (E_RNA)
where:
Base-Base interactions energy: -357.778
where: short stacking energy: -136.440
Base-Backbone interact. energy: -0.004
local terms energy: -120.233341
where:
bonds (distance) C4'-P energy: -13.060
bonds (distance) P-C4' energy: -21.370
flat angles C4'-P-C4' energy: -26.229
flat angles P-C4'-P energy: -13.555
tors. eta vs tors. theta energy: -46.020
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.630 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -547.351718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.351718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.400478 (E_RNA)
where:
Base-Base interactions energy: -377.931
where: short stacking energy: -148.695
Base-Backbone interact. energy: -0.137
local terms energy: -169.332295
where:
bonds (distance) C4'-P energy: -27.187
bonds (distance) P-C4' energy: -28.804
flat angles C4'-P-C4' energy: -33.762
flat angles P-C4'-P energy: -28.237
tors. eta vs tors. theta energy: -51.342
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: 428
Temperature: 0.950000
Total energy: -544.638984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.638984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.861103 (E_RNA)
where:
Base-Base interactions energy: -385.230
where: short stacking energy: -148.303
Base-Backbone interact. energy: -0.019
local terms energy: -159.611625
where:
bonds (distance) C4'-P energy: -27.902
bonds (distance) P-C4' energy: -25.071
flat angles C4'-P-C4' energy: -32.465
flat angles P-C4'-P energy: -25.744
tors. eta vs tors. theta energy: -48.429
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: 4
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -524.440520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.440520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.867055 (E_RNA)
where:
Base-Base interactions energy: -366.375
where: short stacking energy: -141.829
Base-Backbone interact. energy: -0.005
local terms energy: -158.487100
where:
bonds (distance) C4'-P energy: -28.283
bonds (distance) P-C4' energy: -28.718
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -22.439
tors. eta vs tors. theta energy: -46.089
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -525.549259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.549259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.010855 (E_RNA)
where:
Base-Base interactions energy: -376.748
where: short stacking energy: -148.736
Base-Backbone interact. energy: -0.041
local terms energy: -149.439133
where:
bonds (distance) C4'-P energy: -18.578
bonds (distance) P-C4' energy: -28.829
flat angles C4'-P-C4' energy: -31.003
flat angles P-C4'-P energy: -26.062
tors. eta vs tors. theta energy: -44.967
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -527.040505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.040505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.824615 (E_RNA)
where:
Base-Base interactions energy: -367.831
where: short stacking energy: -148.175
Base-Backbone interact. energy: -0.240
local terms energy: -160.115468
where:
bonds (distance) C4'-P energy: -25.576
bonds (distance) P-C4' energy: -29.217
flat angles C4'-P-C4' energy: -32.867
flat angles P-C4'-P energy: -23.549
tors. eta vs tors. theta energy: -48.906
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -503.968946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.968946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.520075 (E_RNA)
where:
Base-Base interactions energy: -366.164
where: short stacking energy: -143.014
Base-Backbone interact. energy: -0.180
local terms energy: -138.175964
where:
bonds (distance) C4'-P energy: -24.884
bonds (distance) P-C4' energy: -19.964
flat angles C4'-P-C4' energy: -27.920
flat angles P-C4'-P energy: -18.230
tors. eta vs tors. theta energy: -47.179
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: 7, replica: 1
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -497.353191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.353191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.220075 (E_RNA)
where:
Base-Base interactions energy: -349.688
where: short stacking energy: -140.274
Base-Backbone interact. energy: -0.337
local terms energy: -148.194778
where:
bonds (distance) C4'-P energy: -27.545
bonds (distance) P-C4' energy: -24.695
flat angles C4'-P-C4' energy: -29.386
flat angles P-C4'-P energy: -20.218
tors. eta vs tors. theta energy: -46.351
Dist. restrs. and SS energy: 0.867 (S_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: 428
Temperature: 1.250000
Total energy: -486.079625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.079625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.308221 (E_RNA)
where:
Base-Base interactions energy: -354.648
where: short stacking energy: -135.156
Base-Backbone interact. energy: -0.013
local terms energy: -131.648128
where:
bonds (distance) C4'-P energy: -24.896
bonds (distance) P-C4' energy: -15.081
flat angles C4'-P-C4' energy: -24.095
flat angles P-C4'-P energy: -23.837
tors. eta vs tors. theta energy: -43.739
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -466.083524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.083524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.723661 (E_RNA)
where:
Base-Base interactions energy: -339.573
where: short stacking energy: -127.719
Base-Backbone interact. energy: -0.343
local terms energy: -126.807328
where:
bonds (distance) C4'-P energy: -18.414
bonds (distance) P-C4' energy: -27.737
flat angles C4'-P-C4' energy: -23.103
flat angles P-C4'-P energy: -17.944
tors. eta vs tors. theta energy: -39.609
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: 7
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -454.445972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.445972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.303227 (E_RNA)
where:
Base-Base interactions energy: -331.039
where: short stacking energy: -130.296
Base-Backbone interact. energy: -0.684
local terms energy: -124.580241
where:
bonds (distance) C4'-P energy: -24.315
bonds (distance) P-C4' energy: -20.617
flat angles C4'-P-C4' energy: -25.177
flat angles P-C4'-P energy: -13.201
tors. eta vs tors. theta energy: -41.271
Dist. restrs. and SS energy: 1.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -548.222773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.222773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.612683 (E_RNA)
where:
Base-Base interactions energy: -392.367
where: short stacking energy: -159.713
Base-Backbone interact. energy: -0.007
local terms energy: -156.557171
where:
bonds (distance) C4'-P energy: -28.959
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -29.442
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -48.971
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -531.571676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.571676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.058278 (E_RNA)
where:
Base-Base interactions energy: -380.627
where: short stacking energy: -150.825
Base-Backbone interact. energy: -0.004
local terms energy: -152.346179
where:
bonds (distance) C4'-P energy: -22.594
bonds (distance) P-C4' energy: -26.847
flat angles C4'-P-C4' energy: -31.076
flat angles P-C4'-P energy: -25.849
tors. eta vs tors. theta energy: -45.979
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -532.938972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.938972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.496332 (E_RNA)
where:
Base-Base interactions energy: -379.400
where: short stacking energy: -148.213
Base-Backbone interact. energy: -0.287
local terms energy: -154.294699
where:
bonds (distance) C4'-P energy: -22.881
bonds (distance) P-C4' energy: -26.180
flat angles C4'-P-C4' energy: -33.988
flat angles P-C4'-P energy: -21.895
tors. eta vs tors. theta energy: -49.352
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -529.782938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.782938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.010681 (E_RNA)
where:
Base-Base interactions energy: -371.443
where: short stacking energy: -140.128
Base-Backbone interact. energy: -0.010
local terms energy: -159.306190
where:
bonds (distance) C4'-P energy: -30.196
bonds (distance) P-C4' energy: -28.392
flat angles C4'-P-C4' energy: -32.076
flat angles P-C4'-P energy: -22.123
tors. eta vs tors. theta energy: -46.518
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -514.235173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.235173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.587966 (E_RNA)
where:
Base-Base interactions energy: -368.861
where: short stacking energy: -138.631
Base-Backbone interact. energy: -0.001
local terms energy: -147.805346
where:
bonds (distance) C4'-P energy: -22.687
bonds (distance) P-C4' energy: -30.084
flat angles C4'-P-C4' energy: -27.487
flat angles P-C4'-P energy: -22.209
tors. eta vs tors. theta energy: -45.338
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.079 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -511.734128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.734128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.111930 (E_RNA)
where:
Base-Base interactions energy: -364.437
where: short stacking energy: -139.576
Base-Backbone interact. energy: -0.006
local terms energy: -147.669012
where:
bonds (distance) C4'-P energy: -26.682
bonds (distance) P-C4' energy: -24.220
flat angles C4'-P-C4' energy: -29.402
flat angles P-C4'-P energy: -22.685
tors. eta vs tors. theta energy: -44.680
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: 2
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -486.736774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.736774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.620652 (E_RNA)
where:
Base-Base interactions energy: -346.110
where: short stacking energy: -139.317
Base-Backbone interact. energy: -0.000
local terms energy: -141.510727
where:
bonds (distance) C4'-P energy: -23.693
bonds (distance) P-C4' energy: -23.414
flat angles C4'-P-C4' energy: -28.109
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -46.401
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: 8, replica: 3
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -482.802273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.802273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.389495 (E_RNA)
where:
Base-Base interactions energy: -342.780
where: short stacking energy: -125.731
Base-Backbone interact. energy: 2.254
local terms energy: -142.862982
where:
bonds (distance) C4'-P energy: -24.199
bonds (distance) P-C4' energy: -22.929
flat angles C4'-P-C4' energy: -29.235
flat angles P-C4'-P energy: -19.652
tors. eta vs tors. theta energy: -46.847
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: 9
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -484.539344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.539344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.063047 (E_RNA)
where:
Base-Base interactions energy: -345.682
where: short stacking energy: -128.951
Base-Backbone interact. energy: -0.141
local terms energy: -139.240198
where:
bonds (distance) C4'-P energy: -23.963
bonds (distance) P-C4' energy: -27.090
flat angles C4'-P-C4' energy: -25.823
flat angles P-C4'-P energy: -19.128
tors. eta vs tors. theta energy: -43.237
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -454.834653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.834653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.161652 (E_RNA)
where:
Base-Base interactions energy: -339.181
where: short stacking energy: -127.269
Base-Backbone interact. energy: -0.020
local terms energy: -116.960134
where:
bonds (distance) C4'-P energy: -14.885
bonds (distance) P-C4' energy: -16.405
flat angles C4'-P-C4' energy: -29.568
flat angles P-C4'-P energy: -14.853
tors. eta vs tors. theta energy: -41.248
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -547.779850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.779850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.865562 (E_RNA)
where:
Base-Base interactions energy: -390.792
where: short stacking energy: -153.663
Base-Backbone interact. energy: -0.003
local terms energy: -158.517446
where:
bonds (distance) C4'-P energy: -24.961
bonds (distance) P-C4' energy: -25.235
flat angles C4'-P-C4' energy: -32.161
flat angles P-C4'-P energy: -24.828
tors. eta vs tors. theta energy: -51.332
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -529.929653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.929653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.996427 (E_RNA)
where:
Base-Base interactions energy: -371.730
where: short stacking energy: -147.666
Base-Backbone interact. energy: -0.001
local terms energy: -158.266034
where:
bonds (distance) C4'-P energy: -26.835
bonds (distance) P-C4' energy: -25.541
flat angles C4'-P-C4' energy: -31.387
flat angles P-C4'-P energy: -26.282
tors. eta vs tors. theta energy: -48.221
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -538.589634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.589634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.845366 (E_RNA)
where:
Base-Base interactions energy: -376.820
where: short stacking energy: -151.616
Base-Backbone interact. energy: -0.010
local terms energy: -162.308116
where:
bonds (distance) C4'-P energy: -31.012
bonds (distance) P-C4' energy: -27.778
flat angles C4'-P-C4' energy: -32.058
flat angles P-C4'-P energy: -21.205
tors. eta vs tors. theta energy: -50.255
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -528.157486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.157486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.757037 (E_RNA)
where:
Base-Base interactions energy: -371.607
where: short stacking energy: -142.176
Base-Backbone interact. energy: -0.001
local terms energy: -158.149204
where:
bonds (distance) C4'-P energy: -28.507
bonds (distance) P-C4' energy: -32.783
flat angles C4'-P-C4' energy: -28.499
flat angles P-C4'-P energy: -20.637
tors. eta vs tors. theta energy: -47.724
Dist. restrs. and SS energy: 1.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -515.748570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.748570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.961964 (E_RNA)
where:
Base-Base interactions energy: -358.386
where: short stacking energy: -138.135
Base-Backbone interact. energy: -0.001
local terms energy: -157.574233
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -33.546
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -20.171
tors. eta vs tors. theta energy: -49.740
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: 430
Temperature: 1.150000
Total energy: -513.441907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.441907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.286757 (E_RNA)
where:
Base-Base interactions energy: -368.349
where: short stacking energy: -140.865
Base-Backbone interact. energy: -0.001
local terms energy: -145.937236
where:
bonds (distance) C4'-P energy: -23.756
bonds (distance) P-C4' energy: -23.388
flat angles C4'-P-C4' energy: -29.785
flat angles P-C4'-P energy: -23.456
tors. eta vs tors. theta energy: -45.553
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -501.436889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.436889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.065358 (E_RNA)
where:
Base-Base interactions energy: -352.496
where: short stacking energy: -138.710
Base-Backbone interact. energy: 0.330
local terms energy: -149.899260
where:
bonds (distance) C4'-P energy: -27.084
bonds (distance) P-C4' energy: -30.506
flat angles C4'-P-C4' energy: -28.011
flat angles P-C4'-P energy: -20.806
tors. eta vs tors. theta energy: -43.492
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: 8, replica: 3
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -491.718069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.718069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.353950 (E_RNA)
where:
Base-Base interactions energy: -358.163
where: short stacking energy: -139.910
Base-Backbone interact. energy: -0.288
local terms energy: -133.902857
where:
bonds (distance) C4'-P energy: -19.528
bonds (distance) P-C4' energy: -20.997
flat angles C4'-P-C4' energy: -29.158
flat angles P-C4'-P energy: -18.567
tors. eta vs tors. theta energy: -45.653
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -484.570898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.570898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.284832 (E_RNA)
where:
Base-Base interactions energy: -347.498
where: short stacking energy: -134.107
Base-Backbone interact. energy: -0.005
local terms energy: -137.782614
where:
bonds (distance) C4'-P energy: -23.336
bonds (distance) P-C4' energy: -22.980
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -14.307
tors. eta vs tors. theta energy: -46.180
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -482.410900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.410900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.788639 (E_RNA)
where:
Base-Base interactions energy: -347.245
where: short stacking energy: -136.410
Base-Backbone interact. energy: 1.182
local terms energy: -136.725639
where:
bonds (distance) C4'-P energy: -24.516
bonds (distance) P-C4' energy: -24.674
flat angles C4'-P-C4' energy: -23.637
flat angles P-C4'-P energy: -24.859
tors. eta vs tors. theta energy: -39.040
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: 5
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -548.271339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.271339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.102429 (E_RNA)
where:
Base-Base interactions energy: -386.033
where: short stacking energy: -152.139
Base-Backbone interact. energy: -0.001
local terms energy: -163.068590
where:
bonds (distance) C4'-P energy: -22.088
bonds (distance) P-C4' energy: -32.563
flat angles C4'-P-C4' energy: -34.310
flat angles P-C4'-P energy: -22.669
tors. eta vs tors. theta energy: -51.438
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: 2, replica: 10
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -530.983271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.983271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.155083 (E_RNA)
where:
Base-Base interactions energy: -373.809
where: short stacking energy: -143.063
Base-Backbone interact. energy: -0.186
local terms energy: -157.682682
where:
bonds (distance) C4'-P energy: -23.137
bonds (distance) P-C4' energy: -30.486
flat angles C4'-P-C4' energy: -34.216
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -48.656
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -524.029753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.029753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.408019 (E_RNA)
where:
Base-Base interactions energy: -373.428
where: short stacking energy: -145.263
Base-Backbone interact. energy: -0.001
local terms energy: -150.978526
where:
bonds (distance) C4'-P energy: -20.549
bonds (distance) P-C4' energy: -32.724
flat angles C4'-P-C4' energy: -27.708
flat angles P-C4'-P energy: -24.126
tors. eta vs tors. theta energy: -45.870
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: 4, replica: 1
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -518.769683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.769683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.013266 (E_RNA)
where:
Base-Base interactions energy: -369.190
where: short stacking energy: -141.951
Base-Backbone interact. energy: -0.003
local terms energy: -149.820206
where:
bonds (distance) C4'-P energy: -23.553
bonds (distance) P-C4' energy: -29.275
flat angles C4'-P-C4' energy: -30.367
flat angles P-C4'-P energy: -20.531
tors. eta vs tors. theta energy: -46.095
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: 8
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -510.147141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.147141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.622246 (E_RNA)
where:
Base-Base interactions energy: -358.828
where: short stacking energy: -131.314
Base-Backbone interact. energy: -0.021
local terms energy: -151.773489
where:
bonds (distance) C4'-P energy: -28.107
bonds (distance) P-C4' energy: -27.905
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -45.512
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: 6
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -508.293766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.293766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.589263 (E_RNA)
where:
Base-Base interactions energy: -357.157
where: short stacking energy: -138.555
Base-Backbone interact. energy: -0.046
local terms energy: -151.386610
where:
bonds (distance) C4'-P energy: -28.148
bonds (distance) P-C4' energy: -28.039
flat angles C4'-P-C4' energy: -30.017
flat angles P-C4'-P energy: -18.733
tors. eta vs tors. theta energy: -46.449
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: 2
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -498.000666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.000666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.701518 (E_RNA)
where:
Base-Base interactions energy: -358.111
where: short stacking energy: -139.664
Base-Backbone interact. energy: -0.001
local terms energy: -140.649738
where:
bonds (distance) C4'-P energy: -23.450
bonds (distance) P-C4' energy: -28.774
flat angles C4'-P-C4' energy: -27.086
flat angles P-C4'-P energy: -18.390
tors. eta vs tors. theta energy: -42.949
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -471.919999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.919999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.482145 (E_RNA)
where:
Base-Base interactions energy: -342.294
where: short stacking energy: -131.194
Base-Backbone interact. energy: -0.042
local terms energy: -130.669720
where:
bonds (distance) C4'-P energy: -13.672
bonds (distance) P-C4' energy: -23.742
flat angles C4'-P-C4' energy: -29.091
flat angles P-C4'-P energy: -21.301
tors. eta vs tors. theta energy: -42.863
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -468.626166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.626166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.024261 (E_RNA)
where:
Base-Base interactions energy: -339.246
where: short stacking energy: -125.733
Base-Backbone interact. energy: -0.017
local terms energy: -129.761715
where:
bonds (distance) C4'-P energy: -23.772
bonds (distance) P-C4' energy: -22.735
flat angles C4'-P-C4' energy: -21.423
flat angles P-C4'-P energy: -21.474
tors. eta vs tors. theta energy: -40.358
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: 10, replica: 7
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -458.553983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.553983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.082733 (E_RNA)
where:
Base-Base interactions energy: -330.855
where: short stacking energy: -123.158
Base-Backbone interact. energy: -0.002
local terms energy: -130.226213
where:
bonds (distance) C4'-P energy: -23.111
bonds (distance) P-C4' energy: -21.886
flat angles C4'-P-C4' energy: -25.233
flat angles P-C4'-P energy: -16.462
tors. eta vs tors. theta energy: -43.534
Dist. restrs. and SS energy: 2.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -548.492828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.492828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.704704 (E_RNA)
where:
Base-Base interactions energy: -384.870
where: short stacking energy: -150.042
Base-Backbone interact. energy: -0.575
local terms energy: -163.259342
where:
bonds (distance) C4'-P energy: -28.347
bonds (distance) P-C4' energy: -31.202
flat angles C4'-P-C4' energy: -33.764
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -46.776
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: 432
Temperature: 0.950000
Total energy: -535.596073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.596073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.816761 (E_RNA)
where:
Base-Base interactions energy: -383.923
where: short stacking energy: -155.869
Base-Backbone interact. energy: -0.017
local terms energy: -152.080099
where:
bonds (distance) C4'-P energy: -30.698
bonds (distance) P-C4' energy: -16.959
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -22.516
tors. eta vs tors. theta energy: -49.355
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -528.242067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.242067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.134774 (E_RNA)
where:
Base-Base interactions energy: -377.381
where: short stacking energy: -140.723
Base-Backbone interact. energy: -0.002
local terms energy: -151.751903
where:
bonds (distance) C4'-P energy: -21.338
bonds (distance) P-C4' energy: -26.868
flat angles C4'-P-C4' energy: -28.613
flat angles P-C4'-P energy: -26.238
tors. eta vs tors. theta energy: -48.695
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: 4
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -520.230945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.230945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.708590 (E_RNA)
where:
Base-Base interactions energy: -368.985
where: short stacking energy: -147.490
Base-Backbone interact. energy: -0.765
local terms energy: -150.958539
where:
bonds (distance) C4'-P energy: -27.004
bonds (distance) P-C4' energy: -31.422
flat angles C4'-P-C4' energy: -30.061
flat angles P-C4'-P energy: -16.868
tors. eta vs tors. theta energy: -45.602
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: 5, replica: 8
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -512.199985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.199985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.611806 (E_RNA)
where:
Base-Base interactions energy: -368.217
where: short stacking energy: -140.812
Base-Backbone interact. energy: 0.186
local terms energy: -144.580796
where:
bonds (distance) C4'-P energy: -21.726
bonds (distance) P-C4' energy: -25.913
flat angles C4'-P-C4' energy: -30.085
flat angles P-C4'-P energy: -23.255
tors. eta vs tors. theta energy: -43.602
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: 6, replica: 6
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -508.413535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.413535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.648383 (E_RNA)
where:
Base-Base interactions energy: -368.467
where: short stacking energy: -142.671
Base-Backbone interact. energy: -0.010
local terms energy: -140.222639
where:
bonds (distance) C4'-P energy: -24.098
bonds (distance) P-C4' energy: -21.751
flat angles C4'-P-C4' energy: -29.542
flat angles P-C4'-P energy: -19.496
tors. eta vs tors. theta energy: -45.335
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -488.191314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.191314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.446812 (E_RNA)
where:
Base-Base interactions energy: -349.992
where: short stacking energy: -134.222
Base-Backbone interact. energy: -0.252
local terms energy: -138.500615
where:
bonds (distance) C4'-P energy: -21.217
bonds (distance) P-C4' energy: -28.062
flat angles C4'-P-C4' energy: -30.074
flat angles P-C4'-P energy: -17.965
tors. eta vs tors. theta energy: -41.183
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -480.768439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.768439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.373292 (E_RNA)
where:
Base-Base interactions energy: -338.620
where: short stacking energy: -130.314
Base-Backbone interact. energy: -0.043
local terms energy: -144.303956
where:
bonds (distance) C4'-P energy: -25.851
bonds (distance) P-C4' energy: -28.773
flat angles C4'-P-C4' energy: -28.755
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -38.850
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -471.062924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.062924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.352975 (E_RNA)
where:
Base-Base interactions energy: -344.077
where: short stacking energy: -131.274
Base-Backbone interact. energy: -0.025
local terms energy: -127.251385
where:
bonds (distance) C4'-P energy: -21.706
bonds (distance) P-C4' energy: -22.734
flat angles C4'-P-C4' energy: -25.690
flat angles P-C4'-P energy: -19.180
tors. eta vs tors. theta energy: -37.942
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -474.230889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.230889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.891964 (E_RNA)
where:
Base-Base interactions energy: -348.475
where: short stacking energy: -135.222
Base-Backbone interact. energy: -0.037
local terms energy: -126.379503
where:
bonds (distance) C4'-P energy: -20.687
bonds (distance) P-C4' energy: -14.513
flat angles C4'-P-C4' energy: -29.737
flat angles P-C4'-P energy: -18.148
tors. eta vs tors. theta energy: -43.295
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -549.200499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.200499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.695137 (E_RNA)
where:
Base-Base interactions energy: -389.128
where: short stacking energy: -155.677
Base-Backbone interact. energy: -0.002
local terms energy: -160.564940
where:
bonds (distance) C4'-P energy: -25.423
bonds (distance) P-C4' energy: -31.845
flat angles C4'-P-C4' energy: -30.439
flat angles P-C4'-P energy: -24.235
tors. eta vs tors. theta energy: -48.624
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -532.393319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.393319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.106824 (E_RNA)
where:
Base-Base interactions energy: -376.174
where: short stacking energy: -147.759
Base-Backbone interact. energy: -0.240
local terms energy: -156.692571
where:
bonds (distance) C4'-P energy: -29.828
bonds (distance) P-C4' energy: -31.618
flat angles C4'-P-C4' energy: -28.218
flat angles P-C4'-P energy: -19.379
tors. eta vs tors. theta energy: -47.650
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: 3, replica: 10
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -541.665959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.665959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.554478 (E_RNA)
where:
Base-Base interactions energy: -382.499
where: short stacking energy: -154.242
Base-Backbone interact. energy: -0.066
local terms energy: -159.989210
where:
bonds (distance) C4'-P energy: -27.409
bonds (distance) P-C4' energy: -26.586
flat angles C4'-P-C4' energy: -32.147
flat angles P-C4'-P energy: -21.980
tors. eta vs tors. theta energy: -51.869
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -508.925922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.925922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.125920 (E_RNA)
where:
Base-Base interactions energy: -363.301
where: short stacking energy: -137.307
Base-Backbone interact. energy: -0.077
local terms energy: -145.834291
where:
bonds (distance) C4'-P energy: -21.293
bonds (distance) P-C4' energy: -31.093
flat angles C4'-P-C4' energy: -28.557
flat angles P-C4'-P energy: -22.854
tors. eta vs tors. theta energy: -42.037
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -521.510669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.510669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.620008 (E_RNA)
where:
Base-Base interactions energy: -367.340
where: short stacking energy: -143.330
Base-Backbone interact. energy: -0.035
local terms energy: -154.245869
where:
bonds (distance) C4'-P energy: -26.978
bonds (distance) P-C4' energy: -25.925
flat angles C4'-P-C4' energy: -29.864
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -49.095
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -507.609128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.609128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.174276 (E_RNA)
where:
Base-Base interactions energy: -363.688
where: short stacking energy: -146.505
Base-Backbone interact. energy: -0.001
local terms energy: -144.485470
where:
bonds (distance) C4'-P energy: -26.158
bonds (distance) P-C4' energy: -25.516
flat angles C4'-P-C4' energy: -28.288
flat angles P-C4'-P energy: -19.699
tors. eta vs tors. theta energy: -44.824
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -498.360935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.360935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.550358 (E_RNA)
where:
Base-Base interactions energy: -362.051
where: short stacking energy: -134.370
Base-Backbone interact. energy: -0.003
local terms energy: -136.901974
where:
bonds (distance) C4'-P energy: -27.007
bonds (distance) P-C4' energy: -21.313
flat angles C4'-P-C4' energy: -20.742
flat angles P-C4'-P energy: -21.398
tors. eta vs tors. theta energy: -46.442
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -478.313970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.313970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.578814 (E_RNA)
where:
Base-Base interactions energy: -342.264
where: short stacking energy: -133.257
Base-Backbone interact. energy: -0.233
local terms energy: -136.081670
where:
bonds (distance) C4'-P energy: -25.853
bonds (distance) P-C4' energy: -19.970
flat angles C4'-P-C4' energy: -31.795
flat angles P-C4'-P energy: -17.038
tors. eta vs tors. theta energy: -41.426
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -484.258595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.258595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.757551 (E_RNA)
where:
Base-Base interactions energy: -345.956
where: short stacking energy: -129.076
Base-Backbone interact. energy: -0.003
local terms energy: -138.797930
where:
bonds (distance) C4'-P energy: -28.032
bonds (distance) P-C4' energy: -26.512
flat angles C4'-P-C4' energy: -28.427
flat angles P-C4'-P energy: -14.566
tors. eta vs tors. theta energy: -41.261
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -458.039761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.039761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.533408 (E_RNA)
where:
Base-Base interactions energy: -333.738
where: short stacking energy: -119.584
Base-Backbone interact. energy: -0.008
local terms energy: -124.787021
where:
bonds (distance) C4'-P energy: -24.323
bonds (distance) P-C4' energy: -19.922
flat angles C4'-P-C4' energy: -27.108
flat angles P-C4'-P energy: -12.626
tors. eta vs tors. theta energy: -40.807
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: 1, replica: 5
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -547.977107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.977107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.566255 (E_RNA)
where:
Base-Base interactions energy: -377.637
where: short stacking energy: -153.024
Base-Backbone interact. energy: -0.001
local terms energy: -171.199690
where:
bonds (distance) C4'-P energy: -27.788
bonds (distance) P-C4' energy: -34.821
flat angles C4'-P-C4' energy: -33.702
flat angles P-C4'-P energy: -26.125
tors. eta vs tors. theta energy: -48.763
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -538.436617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.436617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.493494 (E_RNA)
where:
Base-Base interactions energy: -377.898
where: short stacking energy: -145.276
Base-Backbone interact. energy: -0.063
local terms energy: -160.532041
where:
bonds (distance) C4'-P energy: -25.551
bonds (distance) P-C4' energy: -25.936
flat angles C4'-P-C4' energy: -33.756
flat angles P-C4'-P energy: -26.682
tors. eta vs tors. theta energy: -48.607
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -537.603478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.603478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.749344 (E_RNA)
where:
Base-Base interactions energy: -379.412
where: short stacking energy: -151.881
Base-Backbone interact. energy: -0.424
local terms energy: -160.149098
where:
bonds (distance) C4'-P energy: -27.439
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -32.949
flat angles P-C4'-P energy: -20.266
tors. eta vs tors. theta energy: -49.885
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -525.712230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.712230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.975792 (E_RNA)
where:
Base-Base interactions energy: -373.842
where: short stacking energy: -140.560
Base-Backbone interact. energy: 0.547
local terms energy: -152.681003
where:
bonds (distance) C4'-P energy: -32.383
bonds (distance) P-C4' energy: -23.266
flat angles C4'-P-C4' energy: -30.265
flat angles P-C4'-P energy: -23.900
tors. eta vs tors. theta energy: -42.867
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -519.151229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.151229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.525736 (E_RNA)
where:
Base-Base interactions energy: -370.363
where: short stacking energy: -143.091
Base-Backbone interact. energy: -0.001
local terms energy: -149.161716
where:
bonds (distance) C4'-P energy: -21.657
bonds (distance) P-C4' energy: -27.978
flat angles C4'-P-C4' energy: -27.643
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -48.704
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -514.344100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.344100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.451733 (E_RNA)
where:
Base-Base interactions energy: -359.147
where: short stacking energy: -141.567
Base-Backbone interact. energy: -0.159
local terms energy: -155.145003
where:
bonds (distance) C4'-P energy: -24.599
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -30.731
flat angles P-C4'-P energy: -23.945
tors. eta vs tors. theta energy: -47.783
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: 7, replica: 7
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -481.042162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.042162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.482176 (E_RNA)
where:
Base-Base interactions energy: -339.367
where: short stacking energy: -123.818
Base-Backbone interact. energy: -0.036
local terms energy: -142.079396
where:
bonds (distance) C4'-P energy: -25.542
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -26.668
flat angles P-C4'-P energy: -19.633
tors. eta vs tors. theta energy: -41.325
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -487.999727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.999727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.710547 (E_RNA)
where:
Base-Base interactions energy: -349.392
where: short stacking energy: -130.338
Base-Backbone interact. energy: 0.887
local terms energy: -140.205839
where:
bonds (distance) C4'-P energy: -24.889
bonds (distance) P-C4' energy: -20.543
flat angles C4'-P-C4' energy: -28.639
flat angles P-C4'-P energy: -19.448
tors. eta vs tors. theta energy: -46.686
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: 9, replica: 9
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -503.349266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.349266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.476199 (E_RNA)
where:
Base-Base interactions energy: -366.297
where: short stacking energy: -138.292
Base-Backbone interact. energy: -0.036
local terms energy: -138.143338
where:
bonds (distance) C4'-P energy: -25.639
bonds (distance) P-C4' energy: -20.774
flat angles C4'-P-C4' energy: -29.637
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -49.090
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -495.121784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.121784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.707458 (E_RNA)
where:
Base-Base interactions energy: -352.527
where: short stacking energy: -141.899
Base-Backbone interact. energy: -0.005
local terms energy: -143.186502
where:
bonds (distance) C4'-P energy: -18.626
bonds (distance) P-C4' energy: -25.941
flat angles C4'-P-C4' energy: -30.679
flat angles P-C4'-P energy: -22.506
tors. eta vs tors. theta energy: -45.435
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -545.182482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.182482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.641300 (E_RNA)
where:
Base-Base interactions energy: -379.533
where: short stacking energy: -144.459
Base-Backbone interact. energy: -0.003
local terms energy: -166.105378
where:
bonds (distance) C4'-P energy: -28.876
bonds (distance) P-C4' energy: -27.926
flat angles C4'-P-C4' energy: -33.490
flat angles P-C4'-P energy: -25.911
tors. eta vs tors. theta energy: -49.903
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -536.744138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.744138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.085627 (E_RNA)
where:
Base-Base interactions energy: -382.806
where: short stacking energy: -150.103
Base-Backbone interact. energy: -0.009
local terms energy: -154.478820
where:
bonds (distance) C4'-P energy: -20.972
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -31.671
flat angles P-C4'-P energy: -25.154
tors. eta vs tors. theta energy: -48.356
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -530.921171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.921171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.213454 (E_RNA)
where:
Base-Base interactions energy: -375.221
where: short stacking energy: -149.769
Base-Backbone interact. energy: -0.063
local terms energy: -156.687095
where:
bonds (distance) C4'-P energy: -25.298
bonds (distance) P-C4' energy: -34.471
flat angles C4'-P-C4' energy: -31.285
flat angles P-C4'-P energy: -17.987
tors. eta vs tors. theta energy: -47.645
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -516.074413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.074413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.463840 (E_RNA)
where:
Base-Base interactions energy: -374.489
where: short stacking energy: -142.424
Base-Backbone interact. energy: -0.005
local terms energy: -143.231403
where:
bonds (distance) C4'-P energy: -20.646
bonds (distance) P-C4' energy: -26.777
flat angles C4'-P-C4' energy: -30.321
flat angles P-C4'-P energy: -20.689
tors. eta vs tors. theta energy: -44.799
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -511.030587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.030587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.470358 (E_RNA)
where:
Base-Base interactions energy: -363.476
where: short stacking energy: -139.125
Base-Backbone interact. energy: -0.619
local terms energy: -147.375647
where:
bonds (distance) C4'-P energy: -21.150
bonds (distance) P-C4' energy: -29.168
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -22.414
tors. eta vs tors. theta energy: -47.306
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: 435
Temperature: 1.150000
Total energy: -517.963004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.963004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.181753 (E_RNA)
where:
Base-Base interactions energy: -365.893
where: short stacking energy: -138.647
Base-Backbone interact. energy: -0.019
local terms energy: -152.269782
where:
bonds (distance) C4'-P energy: -22.770
bonds (distance) P-C4' energy: -31.955
flat angles C4'-P-C4' energy: -30.866
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -45.394
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -483.153802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.153802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.021923 (E_RNA)
where:
Base-Base interactions energy: -340.870
where: short stacking energy: -128.831
Base-Backbone interact. energy: -0.028
local terms energy: -143.589754
where:
bonds (distance) C4'-P energy: -22.704
bonds (distance) P-C4' energy: -27.318
flat angles C4'-P-C4' energy: -29.774
flat angles P-C4'-P energy: -21.458
tors. eta vs tors. theta energy: -42.336
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -495.289841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.289841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.845096 (E_RNA)
where:
Base-Base interactions energy: -346.126
where: short stacking energy: -141.317
Base-Backbone interact. energy: -0.001
local terms energy: -149.718502
where:
bonds (distance) C4'-P energy: -23.531
bonds (distance) P-C4' energy: -25.389
flat angles C4'-P-C4' energy: -27.747
flat angles P-C4'-P energy: -24.490
tors. eta vs tors. theta energy: -48.562
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -468.727038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.727038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.566535 (E_RNA)
where:
Base-Base interactions energy: -337.545
where: short stacking energy: -128.746
Base-Backbone interact. energy: -0.059
local terms energy: -132.378533
where:
bonds (distance) C4'-P energy: -20.346
bonds (distance) P-C4' energy: -24.615
flat angles C4'-P-C4' energy: -28.669
flat angles P-C4'-P energy: -18.399
tors. eta vs tors. theta energy: -40.350
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -467.540404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.540404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.380934 (E_RNA)
where:
Base-Base interactions energy: -337.403
where: short stacking energy: -130.731
Base-Backbone interact. energy: -0.002
local terms energy: -130.975970
where:
bonds (distance) C4'-P energy: -23.800
bonds (distance) P-C4' energy: -21.836
flat angles C4'-P-C4' energy: -24.768
flat angles P-C4'-P energy: -15.077
tors. eta vs tors. theta energy: -45.495
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: 5
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -548.410258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.410258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.575383 (E_RNA)
where:
Base-Base interactions energy: -381.413
where: short stacking energy: -153.622
Base-Backbone interact. energy: -0.005
local terms energy: -167.157316
where:
bonds (distance) C4'-P energy: -30.193
bonds (distance) P-C4' energy: -26.731
flat angles C4'-P-C4' energy: -31.555
flat angles P-C4'-P energy: -28.423
tors. eta vs tors. theta energy: -50.255
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: 436
Temperature: 0.950000
Total energy: -532.885995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.885995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.018905 (E_RNA)
where:
Base-Base interactions energy: -382.746
where: short stacking energy: -150.433
Base-Backbone interact. energy: -0.215
local terms energy: -150.057863
where:
bonds (distance) C4'-P energy: -28.851
bonds (distance) P-C4' energy: -20.696
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -22.122
tors. eta vs tors. theta energy: -48.841
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -526.035076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.035076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.481403 (E_RNA)
where:
Base-Base interactions energy: -369.843
where: short stacking energy: -145.418
Base-Backbone interact. energy: -0.212
local terms energy: -156.679016
where:
bonds (distance) C4'-P energy: -24.648
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -33.675
flat angles P-C4'-P energy: -24.979
tors. eta vs tors. theta energy: -46.728
Dist. restrs. and SS energy: 0.446 (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: 436
Temperature: 1.050000
Total energy: -525.714780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.714780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.866267 (E_RNA)
where:
Base-Base interactions energy: -376.295
where: short stacking energy: -143.379
Base-Backbone interact. energy: -0.020
local terms energy: -150.140822
where:
bonds (distance) C4'-P energy: -26.615
bonds (distance) P-C4' energy: -22.707
flat angles C4'-P-C4' energy: -30.929
flat angles P-C4'-P energy: -23.360
tors. eta vs tors. theta energy: -46.530
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -515.339621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.339621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.682000 (E_RNA)
where:
Base-Base interactions energy: -359.610
where: short stacking energy: -138.827
Base-Backbone interact. energy: -0.025
local terms energy: -156.695214
where:
bonds (distance) C4'-P energy: -23.295
bonds (distance) P-C4' energy: -27.569
flat angles C4'-P-C4' energy: -34.049
flat angles P-C4'-P energy: -26.990
tors. eta vs tors. theta energy: -44.792
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -508.110100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.110100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.625276 (E_RNA)
where:
Base-Base interactions energy: -372.595
where: short stacking energy: -148.095
Base-Backbone interact. energy: -0.014
local terms energy: -136.016798
where:
bonds (distance) C4'-P energy: -20.910
bonds (distance) P-C4' energy: -25.476
flat angles C4'-P-C4' energy: -24.145
flat angles P-C4'-P energy: -22.753
tors. eta vs tors. theta energy: -42.733
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -487.900096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.900096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.099385 (E_RNA)
where:
Base-Base interactions energy: -344.769
where: short stacking energy: -130.865
Base-Backbone interact. energy: -0.321
local terms energy: -143.240741
where:
bonds (distance) C4'-P energy: -25.530
bonds (distance) P-C4' energy: -24.213
flat angles C4'-P-C4' energy: -30.642
flat angles P-C4'-P energy: -19.281
tors. eta vs tors. theta energy: -43.575
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -495.058209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.058209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.214137 (E_RNA)
where:
Base-Base interactions energy: -345.117
where: short stacking energy: -130.413
Base-Backbone interact. energy: -0.365
local terms energy: -150.733033
where:
bonds (distance) C4'-P energy: -24.721
bonds (distance) P-C4' energy: -25.943
flat angles C4'-P-C4' energy: -32.396
flat angles P-C4'-P energy: -24.386
tors. eta vs tors. theta energy: -43.287
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -492.841467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.841467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.201665 (E_RNA)
where:
Base-Base interactions energy: -353.238
where: short stacking energy: -136.912
Base-Backbone interact. energy: -0.581
local terms energy: -139.382393
where:
bonds (distance) C4'-P energy: -15.902
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -26.707
flat angles P-C4'-P energy: -25.429
tors. eta vs tors. theta energy: -42.731
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: 10, replica: 3
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -451.843275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.843275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.741407 (E_RNA)
where:
Base-Base interactions energy: -329.821
where: short stacking energy: -127.850
Base-Backbone interact. energy: 0.083
local terms energy: -123.032588
where:
bonds (distance) C4'-P energy: -18.803
bonds (distance) P-C4' energy: -20.572
flat angles C4'-P-C4' energy: -30.163
flat angles P-C4'-P energy: -13.951
tors. eta vs tors. theta energy: -39.544
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -549.758526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.758526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.219673 (E_RNA)
where:
Base-Base interactions energy: -387.989
where: short stacking energy: -147.599
Base-Backbone interact. energy: -0.005
local terms energy: -162.226048
where:
bonds (distance) C4'-P energy: -28.943
bonds (distance) P-C4' energy: -27.392
flat angles C4'-P-C4' energy: -32.050
flat angles P-C4'-P energy: -24.377
tors. eta vs tors. theta energy: -49.464
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: 8
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -540.401090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.401090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.452520 (E_RNA)
where:
Base-Base interactions energy: -386.530
where: short stacking energy: -147.849
Base-Backbone interact. energy: -0.008
local terms energy: -154.535275
where:
bonds (distance) C4'-P energy: -27.472
bonds (distance) P-C4' energy: -26.568
flat angles C4'-P-C4' energy: -31.938
flat angles P-C4'-P energy: -23.261
tors. eta vs tors. theta energy: -45.296
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -522.394957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.394957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.825068 (E_RNA)
where:
Base-Base interactions energy: -375.426
where: short stacking energy: -145.130
Base-Backbone interact. energy: -0.005
local terms energy: -149.533468
where:
bonds (distance) C4'-P energy: -25.875
bonds (distance) P-C4' energy: -23.585
flat angles C4'-P-C4' energy: -33.473
flat angles P-C4'-P energy: -17.099
tors. eta vs tors. theta energy: -49.502
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -516.712363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.712363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.873155 (E_RNA)
where:
Base-Base interactions energy: -367.462
where: short stacking energy: -142.462
Base-Backbone interact. energy: -0.003
local terms energy: -149.408310
where:
bonds (distance) C4'-P energy: -23.794
bonds (distance) P-C4' energy: -24.079
flat angles C4'-P-C4' energy: -26.407
flat angles P-C4'-P energy: -27.825
tors. eta vs tors. theta energy: -47.303
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: 10
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -499.062907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.062907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.211767 (E_RNA)
where:
Base-Base interactions energy: -354.446
where: short stacking energy: -140.546
Base-Backbone interact. energy: -0.169
local terms energy: -144.596824
where:
bonds (distance) C4'-P energy: -15.975
bonds (distance) P-C4' energy: -30.333
flat angles C4'-P-C4' energy: -27.839
flat angles P-C4'-P energy: -23.733
tors. eta vs tors. theta energy: -46.716
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: 9
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -514.786900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.786900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.219553 (E_RNA)
where:
Base-Base interactions energy: -368.519
where: short stacking energy: -145.943
Base-Backbone interact. energy: -0.001
local terms energy: -146.699386
where:
bonds (distance) C4'-P energy: -26.672
bonds (distance) P-C4' energy: -26.848
flat angles C4'-P-C4' energy: -27.183
flat angles P-C4'-P energy: -21.079
tors. eta vs tors. theta energy: -44.918
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: 4
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -514.702492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.702492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.898859 (E_RNA)
where:
Base-Base interactions energy: -370.570
where: short stacking energy: -143.785
Base-Backbone interact. energy: -0.161
local terms energy: -144.168207
where:
bonds (distance) C4'-P energy: -23.615
bonds (distance) P-C4' energy: -27.114
flat angles C4'-P-C4' energy: -30.718
flat angles P-C4'-P energy: -17.937
tors. eta vs tors. theta energy: -44.785
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: 2
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -491.996722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.996722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.363953 (E_RNA)
where:
Base-Base interactions energy: -350.392
where: short stacking energy: -135.379
Base-Backbone interact. energy: -0.006
local terms energy: -144.191293
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -26.304
flat angles C4'-P-C4' energy: -28.618
flat angles P-C4'-P energy: -25.355
tors. eta vs tors. theta energy: -45.394
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.225 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -485.406063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.406063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.485740 (E_RNA)
where:
Base-Base interactions energy: -349.382
where: short stacking energy: -135.776
Base-Backbone interact. energy: -0.045
local terms energy: -136.058432
where:
bonds (distance) C4'-P energy: -21.367
bonds (distance) P-C4' energy: -20.646
flat angles C4'-P-C4' energy: -33.169
flat angles P-C4'-P energy: -16.120
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: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -462.714745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.714745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.355188 (E_RNA)
where:
Base-Base interactions energy: -335.293
where: short stacking energy: -121.008
Base-Backbone interact. energy: -0.015
local terms energy: -128.046985
where:
bonds (distance) C4'-P energy: -17.151
bonds (distance) P-C4' energy: -24.801
flat angles C4'-P-C4' energy: -27.029
flat angles P-C4'-P energy: -18.708
tors. eta vs tors. theta energy: -40.358
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: 8
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -544.931314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.931314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.282543 (E_RNA)
where:
Base-Base interactions energy: -383.658
where: short stacking energy: -150.096
Base-Backbone interact. energy: -0.005
local terms energy: -161.620171
where:
bonds (distance) C4'-P energy: -24.309
bonds (distance) P-C4' energy: -33.702
flat angles C4'-P-C4' energy: -30.851
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -49.939
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -542.286140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.286140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.583174 (E_RNA)
where:
Base-Base interactions energy: -378.832
where: short stacking energy: -149.280
Base-Backbone interact. energy: -0.001
local terms energy: -164.157790
where:
bonds (distance) C4'-P energy: -28.538
bonds (distance) P-C4' energy: -33.305
flat angles C4'-P-C4' energy: -28.398
flat angles P-C4'-P energy: -25.277
tors. eta vs tors. theta energy: -48.640
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -532.055662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.055662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.873034 (E_RNA)
where:
Base-Base interactions energy: -375.061
where: short stacking energy: -149.440
Base-Backbone interact. energy: -0.058
local terms energy: -157.753543
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -26.104
flat angles C4'-P-C4' energy: -30.766
flat angles P-C4'-P energy: -25.708
tors. eta vs tors. theta energy: -50.294
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: 4, replica: 6
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -524.307867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.307867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.439644 (E_RNA)
where:
Base-Base interactions energy: -369.272
where: short stacking energy: -138.823
Base-Backbone interact. energy: -0.002
local terms energy: -155.165101
where:
bonds (distance) C4'-P energy: -29.122
bonds (distance) P-C4' energy: -26.975
flat angles C4'-P-C4' energy: -30.631
flat angles P-C4'-P energy: -19.573
tors. eta vs tors. theta energy: -48.864
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: 9
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -503.084311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.084311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.256249 (E_RNA)
where:
Base-Base interactions energy: -355.935
where: short stacking energy: -133.097
Base-Backbone interact. energy: -0.520
local terms energy: -146.801456
where:
bonds (distance) C4'-P energy: -32.416
bonds (distance) P-C4' energy: -23.781
flat angles C4'-P-C4' energy: -24.543
flat angles P-C4'-P energy: -22.967
tors. eta vs tors. theta energy: -43.095
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -492.115422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.115422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.362226 (E_RNA)
where:
Base-Base interactions energy: -346.124
where: short stacking energy: -132.207
Base-Backbone interact. energy: 0.088
local terms energy: -148.992297
where:
bonds (distance) C4'-P energy: -28.243
bonds (distance) P-C4' energy: -25.866
flat angles C4'-P-C4' energy: -31.422
flat angles P-C4'-P energy: -20.781
tors. eta vs tors. theta energy: -42.680
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.665 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -496.636371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.636371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.839150 (E_RNA)
where:
Base-Base interactions energy: -347.243
where: short stacking energy: -133.748
Base-Backbone interact. energy: -0.001
local terms energy: -150.595084
where:
bonds (distance) C4'-P energy: -17.048
bonds (distance) P-C4' energy: -36.002
flat angles C4'-P-C4' energy: -29.521
flat angles P-C4'-P energy: -20.522
tors. eta vs tors. theta energy: -47.503
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -484.742087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.742087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.056601 (E_RNA)
where:
Base-Base interactions energy: -351.382
where: short stacking energy: -129.870
Base-Backbone interact. energy: -0.005
local terms energy: -133.960452
where:
bonds (distance) C4'-P energy: -24.306
bonds (distance) P-C4' energy: -27.837
flat angles C4'-P-C4' energy: -23.334
flat angles P-C4'-P energy: -11.664
tors. eta vs tors. theta energy: -46.819
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -463.665427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.665427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.400046 (E_RNA)
where:
Base-Base interactions energy: -330.706
where: short stacking energy: -121.860
Base-Backbone interact. energy: -0.066
local terms energy: -134.258821
where:
bonds (distance) C4'-P energy: -24.396
bonds (distance) P-C4' energy: -26.137
flat angles C4'-P-C4' energy: -23.650
flat angles P-C4'-P energy: -23.310
tors. eta vs tors. theta energy: -36.766
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -478.748818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.748818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.094480 (E_RNA)
where:
Base-Base interactions energy: -339.014
where: short stacking energy: -119.499
Base-Backbone interact. energy: -0.004
local terms energy: -140.077038
where:
bonds (distance) C4'-P energy: -21.788
bonds (distance) P-C4' energy: -27.206
flat angles C4'-P-C4' energy: -29.796
flat angles P-C4'-P energy: -17.990
tors. eta vs tors. theta energy: -43.297
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: 1, replica: 8
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -547.373235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.373235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.545202 (E_RNA)
where:
Base-Base interactions energy: -384.478
where: short stacking energy: -154.498
Base-Backbone interact. energy: -0.002
local terms energy: -163.425426
where:
bonds (distance) C4'-P energy: -24.518
bonds (distance) P-C4' energy: -33.126
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -24.400
tors. eta vs tors. theta energy: -49.349
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -534.977466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.977466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.266175 (E_RNA)
where:
Base-Base interactions energy: -372.137
where: short stacking energy: -149.762
Base-Backbone interact. energy: -0.122
local terms energy: -163.007530
where:
bonds (distance) C4'-P energy: -30.300
bonds (distance) P-C4' energy: -28.993
flat angles C4'-P-C4' energy: -34.123
flat angles P-C4'-P energy: -23.711
tors. eta vs tors. theta energy: -45.881
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -543.421155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.421155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.836885 (E_RNA)
where:
Base-Base interactions energy: -383.510
where: short stacking energy: -157.164
Base-Backbone interact. energy: -0.008
local terms energy: -160.318364
where:
bonds (distance) C4'-P energy: -22.514
bonds (distance) P-C4' energy: -26.788
flat angles C4'-P-C4' energy: -35.178
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -51.704
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: 9
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -526.297520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.297520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.391137 (E_RNA)
where:
Base-Base interactions energy: -373.846
where: short stacking energy: -146.686
Base-Backbone interact. energy: -0.591
local terms energy: -151.953670
where:
bonds (distance) C4'-P energy: -22.120
bonds (distance) P-C4' energy: -33.586
flat angles C4'-P-C4' energy: -30.543
flat angles P-C4'-P energy: -17.474
tors. eta vs tors. theta energy: -48.231
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: 6
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -518.900481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.900481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.195895 (E_RNA)
where:
Base-Base interactions energy: -366.624
where: short stacking energy: -139.358
Base-Backbone interact. energy: -0.001
local terms energy: -152.954225
where:
bonds (distance) C4'-P energy: -29.873
bonds (distance) P-C4' energy: -21.885
flat angles C4'-P-C4' energy: -32.564
flat angles P-C4'-P energy: -24.040
tors. eta vs tors. theta energy: -44.593
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -508.449831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.449831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.541276 (E_RNA)
where:
Base-Base interactions energy: -364.484
where: short stacking energy: -144.257
Base-Backbone interact. energy: -0.001
local terms energy: -144.056561
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -25.578
flat angles C4'-P-C4' energy: -31.861
flat angles P-C4'-P energy: -17.548
tors. eta vs tors. theta energy: -44.122
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -482.921602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.921602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.092458 (E_RNA)
where:
Base-Base interactions energy: -350.008
where: short stacking energy: -136.497
Base-Backbone interact. energy: -0.140
local terms energy: -132.944711
where:
bonds (distance) C4'-P energy: -11.162
bonds (distance) P-C4' energy: -28.141
flat angles C4'-P-C4' energy: -32.831
flat angles P-C4'-P energy: -17.263
tors. eta vs tors. theta energy: -43.547
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -463.411605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.411605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.815613 (E_RNA)
where:
Base-Base interactions energy: -331.672
where: short stacking energy: -123.945
Base-Backbone interact. energy: -0.488
local terms energy: -131.655440
where:
bonds (distance) C4'-P energy: -21.273
bonds (distance) P-C4' energy: -28.577
flat angles C4'-P-C4' energy: -26.687
flat angles P-C4'-P energy: -15.928
tors. eta vs tors. theta energy: -39.190
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: 2
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -494.033322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.033322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.378458 (E_RNA)
where:
Base-Base interactions energy: -359.065
where: short stacking energy: -133.027
Base-Backbone interact. energy: -0.048
local terms energy: -135.265226
where:
bonds (distance) C4'-P energy: -18.410
bonds (distance) P-C4' energy: -24.607
flat angles C4'-P-C4' energy: -30.068
flat angles P-C4'-P energy: -16.637
tors. eta vs tors. theta energy: -45.542
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: 10, replica: 7
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -472.530358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.530358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.141930 (E_RNA)
where:
Base-Base interactions energy: -335.141
where: short stacking energy: -128.068
Base-Backbone interact. energy: -0.009
local terms energy: -137.992522
where:
bonds (distance) C4'-P energy: -27.116
bonds (distance) P-C4' energy: -14.631
flat angles C4'-P-C4' energy: -28.045
flat angles P-C4'-P energy: -24.264
tors. eta vs tors. theta energy: -43.936
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -549.482950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.482950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.630396 (E_RNA)
where:
Base-Base interactions energy: -387.235
where: short stacking energy: -151.658
Base-Backbone interact. energy: -0.002
local terms energy: -163.392946
where:
bonds (distance) C4'-P energy: -27.187
bonds (distance) P-C4' energy: -30.214
flat angles C4'-P-C4' energy: -28.248
flat angles P-C4'-P energy: -26.913
tors. eta vs tors. theta energy: -50.831
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -537.178047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.178047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.420246 (E_RNA)
where:
Base-Base interactions energy: -377.707
where: short stacking energy: -146.149
Base-Backbone interact. energy: -0.041
local terms energy: -160.550154
where:
bonds (distance) C4'-P energy: -23.194
bonds (distance) P-C4' energy: -32.577
flat angles C4'-P-C4' energy: -33.217
flat angles P-C4'-P energy: -25.611
tors. eta vs tors. theta energy: -45.951
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -535.838528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.838528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.972803 (E_RNA)
where:
Base-Base interactions energy: -376.921
where: short stacking energy: -152.968
Base-Backbone interact. energy: -0.012
local terms energy: -159.039522
where:
bonds (distance) C4'-P energy: -30.982
bonds (distance) P-C4' energy: -28.308
flat angles C4'-P-C4' energy: -28.820
flat angles P-C4'-P energy: -23.289
tors. eta vs tors. theta energy: -47.641
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -518.578108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.578108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.782485 (E_RNA)
where:
Base-Base interactions energy: -371.417
where: short stacking energy: -138.547
Base-Backbone interact. energy: -0.001
local terms energy: -147.364618
where:
bonds (distance) C4'-P energy: -20.775
bonds (distance) P-C4' energy: -28.557
flat angles C4'-P-C4' energy: -27.564
flat angles P-C4'-P energy: -22.784
tors. eta vs tors. theta energy: -47.685
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: 4
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -506.559450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.559450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.766675 (E_RNA)
where:
Base-Base interactions energy: -371.288
where: short stacking energy: -139.601
Base-Backbone interact. energy: -0.487
local terms energy: -134.991798
where:
bonds (distance) C4'-P energy: -21.450
bonds (distance) P-C4' energy: -22.613
flat angles C4'-P-C4' energy: -26.778
flat angles P-C4'-P energy: -19.005
tors. eta vs tors. theta energy: -45.145
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: 440
Temperature: 1.150000
Total energy: -516.901295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.901295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.119785 (E_RNA)
where:
Base-Base interactions energy: -370.475
where: short stacking energy: -145.788
Base-Backbone interact. energy: -0.002
local terms energy: -146.643051
where:
bonds (distance) C4'-P energy: -18.193
bonds (distance) P-C4' energy: -25.771
flat angles C4'-P-C4' energy: -32.491
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -48.724
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: 7, replica: 3
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -476.650238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.650238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.381400 (E_RNA)
where:
Base-Base interactions energy: -340.686
where: short stacking energy: -129.558
Base-Backbone interact. energy: -0.003
local terms energy: -137.197045
where:
bonds (distance) C4'-P energy: -23.813
bonds (distance) P-C4' energy: -20.643
flat angles C4'-P-C4' energy: -32.110
flat angles P-C4'-P energy: -13.672
tors. eta vs tors. theta energy: -46.959
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -485.894039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.894039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.247959 (E_RNA)
where:
Base-Base interactions energy: -354.682
where: short stacking energy: -135.760
Base-Backbone interact. energy: -0.006
local terms energy: -131.560693
where:
bonds (distance) C4'-P energy: -25.001
bonds (distance) P-C4' energy: -16.185
flat angles C4'-P-C4' energy: -27.305
flat angles P-C4'-P energy: -19.167
tors. eta vs tors. theta energy: -43.904
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: 9, replica: 2
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -491.792210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.792210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.331154 (E_RNA)
where:
Base-Base interactions energy: -345.617
where: short stacking energy: -141.940
Base-Backbone interact. energy: -0.021
local terms energy: -146.694071
where:
bonds (distance) C4'-P energy: -26.309
bonds (distance) P-C4' energy: -23.071
flat angles C4'-P-C4' energy: -26.299
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -48.113
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: 7
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -466.356370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.356370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.808187 (E_RNA)
where:
Base-Base interactions energy: -337.572
where: short stacking energy: -129.534
Base-Backbone interact. energy: -0.210
local terms energy: -129.026620
where:
bonds (distance) C4'-P energy: -22.991
bonds (distance) P-C4' energy: -16.698
flat angles C4'-P-C4' energy: -23.544
flat angles P-C4'-P energy: -23.210
tors. eta vs tors. theta energy: -42.584
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: 1, replica: 1
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -540.861261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.861261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.029478 (E_RNA)
where:
Base-Base interactions energy: -380.903
where: short stacking energy: -146.764
Base-Backbone interact. energy: -0.020
local terms energy: -160.106994
where:
bonds (distance) C4'-P energy: -25.964
bonds (distance) P-C4' energy: -33.764
flat angles C4'-P-C4' energy: -31.271
flat angles P-C4'-P energy: -21.441
tors. eta vs tors. theta energy: -47.668
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -537.946787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.946787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.488153 (E_RNA)
where:
Base-Base interactions energy: -378.008
where: short stacking energy: -151.010
Base-Backbone interact. energy: -0.004
local terms energy: -161.229403
where:
bonds (distance) C4'-P energy: -27.105
bonds (distance) P-C4' energy: -31.104
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -21.602
tors. eta vs tors. theta energy: -49.742
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -535.832162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.832162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.336599 (E_RNA)
where:
Base-Base interactions energy: -389.511
where: short stacking energy: -148.264
Base-Backbone interact. energy: -0.007
local terms energy: -146.818513
where:
bonds (distance) C4'-P energy: -16.549
bonds (distance) P-C4' energy: -29.961
flat angles C4'-P-C4' energy: -24.738
flat angles P-C4'-P energy: -24.068
tors. eta vs tors. theta energy: -51.503
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -524.773017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.773017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.907990 (E_RNA)
where:
Base-Base interactions energy: -371.574
where: short stacking energy: -147.089
Base-Backbone interact. energy: -0.125
local terms energy: -153.209734
where:
bonds (distance) C4'-P energy: -23.534
bonds (distance) P-C4' energy: -19.364
flat angles C4'-P-C4' energy: -33.191
flat angles P-C4'-P energy: -27.721
tors. eta vs tors. theta energy: -49.399
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: 4
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -517.783691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.783691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.001525 (E_RNA)
where:
Base-Base interactions energy: -365.317
where: short stacking energy: -145.427
Base-Backbone interact. energy: -0.001
local terms energy: -152.683285
where:
bonds (distance) C4'-P energy: -24.434
bonds (distance) P-C4' energy: -22.209
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: -51.473
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: 6, replica: 3
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -495.270907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.270907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.512929 (E_RNA)
where:
Base-Base interactions energy: -364.839
where: short stacking energy: -139.176
Base-Backbone interact. energy: -0.009
local terms energy: -130.725151
where:
bonds (distance) C4'-P energy: -26.020
bonds (distance) P-C4' energy: -23.053
flat angles C4'-P-C4' energy: -22.600
flat angles P-C4'-P energy: -13.341
tors. eta vs tors. theta energy: -45.710
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -493.613616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.613616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.231649 (E_RNA)
where:
Base-Base interactions energy: -358.495
where: short stacking energy: -140.611
Base-Backbone interact. energy: -0.010
local terms energy: -138.502645
where:
bonds (distance) C4'-P energy: -29.223
bonds (distance) P-C4' energy: -13.608
flat angles C4'-P-C4' energy: -27.993
flat angles P-C4'-P energy: -20.905
tors. eta vs tors. theta energy: -46.773
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.776 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -485.776049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.776049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.271107 (E_RNA)
where:
Base-Base interactions energy: -346.106
where: short stacking energy: -131.483
Base-Backbone interact. energy: -0.023
local terms energy: -140.142575
where:
bonds (distance) C4'-P energy: -23.263
bonds (distance) P-C4' energy: -27.385
flat angles C4'-P-C4' energy: -25.854
flat angles P-C4'-P energy: -20.125
tors. eta vs tors. theta energy: -43.515
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: 10
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -478.903749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.903749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.162390 (E_RNA)
where:
Base-Base interactions energy: -347.927
where: short stacking energy: -133.036
Base-Backbone interact. energy: 1.389
local terms energy: -132.624236
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -24.383
flat angles C4'-P-C4' energy: -23.054
flat angles P-C4'-P energy: -15.616
tors. eta vs tors. theta energy: -44.158
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: 10, replica: 7
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -478.471011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.471011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.748460 (E_RNA)
where:
Base-Base interactions energy: -339.884
where: short stacking energy: -123.552
Base-Backbone interact. energy: -1.601
local terms energy: -137.263813
where:
bonds (distance) C4'-P energy: -23.330
bonds (distance) P-C4' energy: -19.617
flat angles C4'-P-C4' energy: -26.821
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -44.320
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: 1, replica: 8
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -538.776506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.776506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.960042 (E_RNA)
where:
Base-Base interactions energy: -381.091
where: short stacking energy: -139.809
Base-Backbone interact. energy: -0.020
local terms energy: -157.848199
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -33.476
flat angles C4'-P-C4' energy: -28.987
flat angles P-C4'-P energy: -22.775
tors. eta vs tors. theta energy: -46.520
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: 1
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -546.271904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.271904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.154405 (E_RNA)
where:
Base-Base interactions energy: -386.496
where: short stacking energy: -152.689
Base-Backbone interact. energy: -0.011
local terms energy: -160.647486
where:
bonds (distance) C4'-P energy: -21.278
bonds (distance) P-C4' energy: -30.631
flat angles C4'-P-C4' energy: -31.999
flat angles P-C4'-P energy: -25.835
tors. eta vs tors. theta energy: -50.904
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -526.520096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.520096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.773602 (E_RNA)
where:
Base-Base interactions energy: -371.401
where: short stacking energy: -143.010
Base-Backbone interact. energy: -0.014
local terms energy: -155.835434
where:
bonds (distance) C4'-P energy: -27.743
bonds (distance) P-C4' energy: -31.312
flat angles C4'-P-C4' energy: -24.938
flat angles P-C4'-P energy: -24.429
tors. eta vs tors. theta energy: -47.414
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -521.400431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.400431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.821477 (E_RNA)
where:
Base-Base interactions energy: -364.778
where: short stacking energy: -141.966
Base-Backbone interact. energy: -0.043
local terms energy: -157.001339
where:
bonds (distance) C4'-P energy: -24.124
bonds (distance) P-C4' energy: -30.114
flat angles C4'-P-C4' energy: -31.934
flat angles P-C4'-P energy: -25.565
tors. eta vs tors. theta energy: -45.263
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: 5, replica: 3
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -505.860613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.860613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.162663 (E_RNA)
where:
Base-Base interactions energy: -359.257
where: short stacking energy: -138.712
Base-Backbone interact. energy: -0.033
local terms energy: -146.872186
where:
bonds (distance) C4'-P energy: -26.549
bonds (distance) P-C4' energy: -27.022
flat angles C4'-P-C4' energy: -27.935
flat angles P-C4'-P energy: -20.118
tors. eta vs tors. theta energy: -45.248
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -513.946318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.946318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.630559 (E_RNA)
where:
Base-Base interactions energy: -366.208
where: short stacking energy: -146.555
Base-Backbone interact. energy: -0.172
local terms energy: -148.250541
where:
bonds (distance) C4'-P energy: -26.528
bonds (distance) P-C4' energy: -25.879
flat angles C4'-P-C4' energy: -30.864
flat angles P-C4'-P energy: -20.923
tors. eta vs tors. theta energy: -44.058
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -508.332748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.332748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.524033 (E_RNA)
where:
Base-Base interactions energy: -367.396
where: short stacking energy: -140.985
Base-Backbone interact. energy: -0.014
local terms energy: -143.278150
where:
bonds (distance) C4'-P energy: -22.273
bonds (distance) P-C4' energy: -21.963
flat angles C4'-P-C4' energy: -31.833
flat angles P-C4'-P energy: -20.925
tors. eta vs tors. theta energy: -46.285
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -491.242221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.242221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.718231 (E_RNA)
where:
Base-Base interactions energy: -358.548
where: short stacking energy: -138.015
Base-Backbone interact. energy: -0.089
local terms energy: -133.081513
where:
bonds (distance) C4'-P energy: -25.521
bonds (distance) P-C4' energy: -17.210
flat angles C4'-P-C4' energy: -26.396
flat angles P-C4'-P energy: -20.832
tors. eta vs tors. theta energy: -43.123
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -485.073192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.073192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.239650 (E_RNA)
where:
Base-Base interactions energy: -351.381
where: short stacking energy: -133.819
Base-Backbone interact. energy: -0.607
local terms energy: -133.251683
where:
bonds (distance) C4'-P energy: -22.033
bonds (distance) P-C4' energy: -27.774
flat angles C4'-P-C4' energy: -21.211
flat angles P-C4'-P energy: -18.884
tors. eta vs tors. theta energy: -43.350
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -458.642728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.642728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.021002 (E_RNA)
where:
Base-Base interactions energy: -332.262
where: short stacking energy: -127.402
Base-Backbone interact. energy: 2.593
local terms energy: -129.467639
where:
bonds (distance) C4'-P energy: -22.538
bonds (distance) P-C4' energy: -17.048
flat angles C4'-P-C4' energy: -24.538
flat angles P-C4'-P energy: -21.902
tors. eta vs tors. theta energy: -43.442
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -544.994259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.994259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.790422 (E_RNA)
where:
Base-Base interactions energy: -385.860
where: short stacking energy: -150.032
Base-Backbone interact. energy: -0.002
local terms energy: -159.929183
where:
bonds (distance) C4'-P energy: -23.330
bonds (distance) P-C4' energy: -30.109
flat angles C4'-P-C4' energy: -32.299
flat angles P-C4'-P energy: -24.283
tors. eta vs tors. theta energy: -49.908
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -539.305084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.305084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.316841 (E_RNA)
where:
Base-Base interactions energy: -380.318
where: short stacking energy: -148.917
Base-Backbone interact. energy: -0.004
local terms energy: -158.994339
where:
bonds (distance) C4'-P energy: -25.713
bonds (distance) P-C4' energy: -32.463
flat angles C4'-P-C4' energy: -28.540
flat angles P-C4'-P energy: -21.650
tors. eta vs tors. theta energy: -50.628
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: 3, replica: 1
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -530.804949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.804949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.882597 (E_RNA)
where:
Base-Base interactions energy: -376.305
where: short stacking energy: -143.340
Base-Backbone interact. energy: -0.004
local terms energy: -155.573478
where:
bonds (distance) C4'-P energy: -22.643
bonds (distance) P-C4' energy: -32.592
flat angles C4'-P-C4' energy: -28.113
flat angles P-C4'-P energy: -24.316
tors. eta vs tors. theta energy: -47.910
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -509.734971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.734971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.120902 (E_RNA)
where:
Base-Base interactions energy: -365.490
where: short stacking energy: -139.303
Base-Backbone interact. energy: -0.046
local terms energy: -145.233069
where:
bonds (distance) C4'-P energy: -24.273
bonds (distance) P-C4' energy: -27.898
flat angles C4'-P-C4' energy: -26.836
flat angles P-C4'-P energy: -21.902
tors. eta vs tors. theta energy: -44.325
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -512.866480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.866480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.344896 (E_RNA)
where:
Base-Base interactions energy: -371.718
where: short stacking energy: -140.625
Base-Backbone interact. energy: -0.004
local terms energy: -141.622914
where:
bonds (distance) C4'-P energy: -21.536
bonds (distance) P-C4' energy: -25.714
flat angles C4'-P-C4' energy: -31.338
flat angles P-C4'-P energy: -17.100
tors. eta vs tors. theta energy: -45.936
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: 6
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -507.817466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.817466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.467987 (E_RNA)
where:
Base-Base interactions energy: -363.099
where: short stacking energy: -143.740
Base-Backbone interact. energy: -0.009
local terms energy: -147.145949
where:
bonds (distance) C4'-P energy: -24.292
bonds (distance) P-C4' energy: -28.199
flat angles C4'-P-C4' energy: -28.281
flat angles P-C4'-P energy: -17.903
tors. eta vs tors. theta energy: -48.472
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -494.959693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.959693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.108279 (E_RNA)
where:
Base-Base interactions energy: -357.981
where: short stacking energy: -139.064
Base-Backbone interact. energy: -0.042
local terms energy: -137.085561
where:
bonds (distance) C4'-P energy: -16.610
bonds (distance) P-C4' energy: -28.888
flat angles C4'-P-C4' energy: -30.504
flat angles P-C4'-P energy: -15.100
tors. eta vs tors. theta energy: -45.982
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -483.072886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.072886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.415052 (E_RNA)
where:
Base-Base interactions energy: -349.937
where: short stacking energy: -129.690
Base-Backbone interact. energy: -0.647
local terms energy: -134.069547
where:
bonds (distance) C4'-P energy: -28.215
bonds (distance) P-C4' energy: -21.409
flat angles C4'-P-C4' energy: -23.069
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -42.336
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -479.135046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.135046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.363102 (E_RNA)
where:
Base-Base interactions energy: -350.411
where: short stacking energy: -121.696
Base-Backbone interact. energy: 0.205
local terms energy: -129.157105
where:
bonds (distance) C4'-P energy: -23.742
bonds (distance) P-C4' energy: -24.192
flat angles C4'-P-C4' energy: -16.990
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -40.899
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: 10
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -475.040469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.040469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.388022 (E_RNA)
where:
Base-Base interactions energy: -350.345
where: short stacking energy: -132.665
Base-Backbone interact. energy: -0.213
local terms energy: -124.829642
where:
bonds (distance) C4'-P energy: -22.811
bonds (distance) P-C4' energy: -23.245
flat angles C4'-P-C4' energy: -20.083
flat angles P-C4'-P energy: -20.600
tors. eta vs tors. theta energy: -38.090
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: 1, replica: 8
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -545.714523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.714523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.922952 (E_RNA)
where:
Base-Base interactions energy: -385.668
where: short stacking energy: -154.328
Base-Backbone interact. energy: -0.004
local terms energy: -160.251087
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -28.705
flat angles C4'-P-C4' energy: -31.853
flat angles P-C4'-P energy: -22.041
tors. eta vs tors. theta energy: -50.271
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -534.817282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.817282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.216740 (E_RNA)
where:
Base-Base interactions energy: -384.255
where: short stacking energy: -152.789
Base-Backbone interact. energy: -0.004
local terms energy: -151.239641
where:
bonds (distance) C4'-P energy: -23.714
bonds (distance) P-C4' energy: -24.292
flat angles C4'-P-C4' energy: -32.803
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -47.642
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -527.736800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.736800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.824659 (E_RNA)
where:
Base-Base interactions energy: -379.531
where: short stacking energy: -146.981
Base-Backbone interact. energy: -0.001
local terms energy: -148.293084
where:
bonds (distance) C4'-P energy: -21.954
bonds (distance) P-C4' energy: -28.515
flat angles C4'-P-C4' energy: -27.111
flat angles P-C4'-P energy: -21.671
tors. eta vs tors. theta energy: -49.042
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: 3
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -517.137971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.137971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.538371 (E_RNA)
where:
Base-Base interactions energy: -369.655
where: short stacking energy: -138.177
Base-Backbone interact. energy: -0.006
local terms energy: -147.876866
where:
bonds (distance) C4'-P energy: -23.052
bonds (distance) P-C4' energy: -28.260
flat angles C4'-P-C4' energy: -28.606
flat angles P-C4'-P energy: -22.504
tors. eta vs tors. theta energy: -45.455
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -528.467856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.467856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.820352 (E_RNA)
where:
Base-Base interactions energy: -380.334
where: short stacking energy: -148.394
Base-Backbone interact. energy: -0.002
local terms energy: -148.488264
where:
bonds (distance) C4'-P energy: -23.763
bonds (distance) P-C4' energy: -24.928
flat angles C4'-P-C4' energy: -32.080
flat angles P-C4'-P energy: -16.999
tors. eta vs tors. theta energy: -50.718
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -512.336003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.336003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.951976 (E_RNA)
where:
Base-Base interactions energy: -362.460
where: short stacking energy: -137.864
Base-Backbone interact. energy: -0.003
local terms energy: -150.489122
where:
bonds (distance) C4'-P energy: -28.204
bonds (distance) P-C4' energy: -29.638
flat angles C4'-P-C4' energy: -28.579
flat angles P-C4'-P energy: -20.503
tors. eta vs tors. theta energy: -43.566
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -498.587185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.587185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.987564 (E_RNA)
where:
Base-Base interactions energy: -356.313
where: short stacking energy: -133.284
Base-Backbone interact. energy: -0.038
local terms energy: -142.636877
where:
bonds (distance) C4'-P energy: -20.141
bonds (distance) P-C4' energy: -30.308
flat angles C4'-P-C4' energy: -22.866
flat angles P-C4'-P energy: -22.046
tors. eta vs tors. theta energy: -47.275
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: 2
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -483.498447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.498447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.755139 (E_RNA)
where:
Base-Base interactions energy: -351.326
where: short stacking energy: -133.378
Base-Backbone interact. energy: -0.074
local terms energy: -132.355447
where:
bonds (distance) C4'-P energy: -16.447
bonds (distance) P-C4' energy: -20.946
flat angles C4'-P-C4' energy: -33.693
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -41.840
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: 10
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -479.778686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.778686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.214178 (E_RNA)
where:
Base-Base interactions energy: -350.959
where: short stacking energy: -124.300
Base-Backbone interact. energy: -0.004
local terms energy: -130.250792
where:
bonds (distance) C4'-P energy: -26.960
bonds (distance) P-C4' energy: -22.513
flat angles C4'-P-C4' energy: -23.980
flat angles P-C4'-P energy: -10.664
tors. eta vs tors. theta energy: -46.134
Dist. restrs. and SS energy: 1.435 (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: 7
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -464.078237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.078237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.929204 (E_RNA)
where:
Base-Base interactions energy: -340.075
where: short stacking energy: -137.199
Base-Backbone interact. energy: -0.061
local terms energy: -124.794056
where:
bonds (distance) C4'-P energy: -22.782
bonds (distance) P-C4' energy: -16.597
flat angles C4'-P-C4' energy: -24.174
flat angles P-C4'-P energy: -19.768
tors. eta vs tors. theta energy: -41.472
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: 1, replica: 8
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -549.222749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.222749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.518214 (E_RNA)
where:
Base-Base interactions energy: -382.554
where: short stacking energy: -154.628
Base-Backbone interact. energy: -0.014
local terms energy: -166.950388
where:
bonds (distance) C4'-P energy: -24.803
bonds (distance) P-C4' energy: -33.714
flat angles C4'-P-C4' energy: -34.640
flat angles P-C4'-P energy: -22.868
tors. eta vs tors. theta energy: -50.924
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -531.569336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.569336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.810962 (E_RNA)
where:
Base-Base interactions energy: -382.340
where: short stacking energy: -152.572
Base-Backbone interact. energy: -0.567
local terms energy: -148.904253
where:
bonds (distance) C4'-P energy: -23.198
bonds (distance) P-C4' energy: -27.590
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -19.283
tors. eta vs tors. theta energy: -46.654
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: 5
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -530.589475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.589475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.949642 (E_RNA)
where:
Base-Base interactions energy: -382.669
where: short stacking energy: -152.632
Base-Backbone interact. energy: -0.002
local terms energy: -149.102350
where:
bonds (distance) C4'-P energy: -21.351
bonds (distance) P-C4' energy: -30.205
flat angles C4'-P-C4' energy: -31.462
flat angles P-C4'-P energy: -20.162
tors. eta vs tors. theta energy: -45.922
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -522.546890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.546890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.812275 (E_RNA)
where:
Base-Base interactions energy: -367.307
where: short stacking energy: -147.857
Base-Backbone interact. energy: -0.240
local terms energy: -155.534169
where:
bonds (distance) C4'-P energy: -24.347
bonds (distance) P-C4' energy: -25.952
flat angles C4'-P-C4' energy: -32.535
flat angles P-C4'-P energy: -27.009
tors. eta vs tors. theta energy: -45.692
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -531.027358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.027358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.879678 (E_RNA)
where:
Base-Base interactions energy: -383.058
where: short stacking energy: -148.443
Base-Backbone interact. energy: -0.101
local terms energy: -148.720987
where:
bonds (distance) C4'-P energy: -21.918
bonds (distance) P-C4' energy: -31.646
flat angles C4'-P-C4' energy: -31.853
flat angles P-C4'-P energy: -18.653
tors. eta vs tors. theta energy: -44.651
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -512.481211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.481211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.413630 (E_RNA)
where:
Base-Base interactions energy: -360.825
where: short stacking energy: -139.449
Base-Backbone interact. energy: -0.213
local terms energy: -152.374986
where:
bonds (distance) C4'-P energy: -23.671
bonds (distance) P-C4' energy: -29.502
flat angles C4'-P-C4' energy: -29.940
flat angles P-C4'-P energy: -22.320
tors. eta vs tors. theta energy: -46.942
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -496.635737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.635737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.448378 (E_RNA)
where:
Base-Base interactions energy: -354.665
where: short stacking energy: -144.176
Base-Backbone interact. energy: -0.001
local terms energy: -142.783047
where:
bonds (distance) C4'-P energy: -20.894
bonds (distance) P-C4' energy: -25.453
flat angles C4'-P-C4' energy: -24.987
flat angles P-C4'-P energy: -21.267
tors. eta vs tors. theta energy: -50.182
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: 8, replica: 10
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -502.599761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.599761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.058910 (E_RNA)
where:
Base-Base interactions energy: -356.235
where: short stacking energy: -131.599
Base-Backbone interact. energy: -0.023
local terms energy: -146.801091
where:
bonds (distance) C4'-P energy: -26.943
bonds (distance) P-C4' energy: -27.272
flat angles C4'-P-C4' energy: -26.851
flat angles P-C4'-P energy: -20.359
tors. eta vs tors. theta energy: -45.376
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -477.277144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.277144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.567895 (E_RNA)
where:
Base-Base interactions energy: -343.664
where: short stacking energy: -132.900
Base-Backbone interact. energy: -0.206
local terms energy: -134.504207
where:
bonds (distance) C4'-P energy: -22.730
bonds (distance) P-C4' energy: -24.790
flat angles C4'-P-C4' energy: -26.982
flat angles P-C4'-P energy: -16.790
tors. eta vs tors. theta energy: -43.212
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -459.776990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.776990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.686420 (E_RNA)
where:
Base-Base interactions energy: -326.752
where: short stacking energy: -123.678
Base-Backbone interact. energy: -0.157
local terms energy: -133.777683
where:
bonds (distance) C4'-P energy: -22.375
bonds (distance) P-C4' energy: -23.225
flat angles C4'-P-C4' energy: -27.544
flat angles P-C4'-P energy: -19.211
tors. eta vs tors. theta energy: -41.423
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -555.718063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.718063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.803989 (E_RNA)
where:
Base-Base interactions energy: -385.359
where: short stacking energy: -149.149
Base-Backbone interact. energy: -0.587
local terms energy: -169.857813
where:
bonds (distance) C4'-P energy: -27.651
bonds (distance) P-C4' energy: -31.876
flat angles C4'-P-C4' energy: -32.203
flat angles P-C4'-P energy: -28.110
tors. eta vs tors. theta energy: -50.017
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: 2, replica: 1
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -540.247666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.247666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.443614 (E_RNA)
where:
Base-Base interactions energy: -378.858
where: short stacking energy: -150.714
Base-Backbone interact. energy: -0.054
local terms energy: -161.531408
where:
bonds (distance) C4'-P energy: -24.578
bonds (distance) P-C4' energy: -29.591
flat angles C4'-P-C4' energy: -32.145
flat angles P-C4'-P energy: -25.506
tors. eta vs tors. theta energy: -49.711
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: 3, replica: 6
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -537.270284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.270284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.793379 (E_RNA)
where:
Base-Base interactions energy: -382.397
where: short stacking energy: -147.756
Base-Backbone interact. energy: -0.000
local terms energy: -158.069262
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -27.347
flat angles C4'-P-C4' energy: -30.912
flat angles P-C4'-P energy: -23.027
tors. eta vs tors. theta energy: -48.420
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.673 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -516.409783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.409783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.576565 (E_RNA)
where:
Base-Base interactions energy: -373.981
where: short stacking energy: -145.723
Base-Backbone interact. energy: -0.006
local terms energy: -144.341255
where:
bonds (distance) C4'-P energy: -21.504
bonds (distance) P-C4' energy: -23.395
flat angles C4'-P-C4' energy: -32.810
flat angles P-C4'-P energy: -20.604
tors. eta vs tors. theta energy: -46.029
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -518.818471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.818471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.731264 (E_RNA)
where:
Base-Base interactions energy: -373.567
where: short stacking energy: -145.075
Base-Backbone interact. energy: 0.422
local terms energy: -146.586476
where:
bonds (distance) C4'-P energy: -24.940
bonds (distance) P-C4' energy: -28.323
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -21.671
tors. eta vs tors. theta energy: -43.664
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -509.053800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.053800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.301309 (E_RNA)
where:
Base-Base interactions energy: -360.843
where: short stacking energy: -143.628
Base-Backbone interact. energy: -0.005
local terms energy: -149.453759
where:
bonds (distance) C4'-P energy: -25.406
bonds (distance) P-C4' energy: -25.432
flat angles C4'-P-C4' energy: -30.117
flat angles P-C4'-P energy: -19.450
tors. eta vs tors. theta energy: -49.049
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -491.423062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.423062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.196582 (E_RNA)
where:
Base-Base interactions energy: -345.144
where: short stacking energy: -128.146
Base-Backbone interact. energy: -0.194
local terms energy: -146.858759
where:
bonds (distance) C4'-P energy: -28.416
bonds (distance) P-C4' energy: -27.437
flat angles C4'-P-C4' energy: -30.349
flat angles P-C4'-P energy: -17.973
tors. eta vs tors. theta energy: -42.684
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: 8, replica: 10
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -493.581472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.581472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.200541 (E_RNA)
where:
Base-Base interactions energy: -361.221
where: short stacking energy: -139.229
Base-Backbone interact. energy: -0.001
local terms energy: -132.978137
where:
bonds (distance) C4'-P energy: -18.287
bonds (distance) P-C4' energy: -26.423
flat angles C4'-P-C4' energy: -22.980
flat angles P-C4'-P energy: -19.206
tors. eta vs tors. theta energy: -46.081
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: 9, replica: 2
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -475.864816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.864816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.740443 (E_RNA)
where:
Base-Base interactions energy: -332.686
where: short stacking energy: -126.069
Base-Backbone interact. energy: -0.008
local terms energy: -144.046834
where:
bonds (distance) C4'-P energy: -25.094
bonds (distance) P-C4' energy: -26.307
flat angles C4'-P-C4' energy: -27.869
flat angles P-C4'-P energy: -20.251
tors. eta vs tors. theta energy: -44.526
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: 7
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -488.430863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.430863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.179541 (E_RNA)
where:
Base-Base interactions energy: -351.032
where: short stacking energy: -132.974
Base-Backbone interact. energy: -0.003
local terms energy: -138.144002
where:
bonds (distance) C4'-P energy: -22.852
bonds (distance) P-C4' energy: -24.557
flat angles C4'-P-C4' energy: -29.910
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -40.531
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: 1, replica: 8
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -545.549375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.549375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.854337 (E_RNA)
where:
Base-Base interactions energy: -388.199
where: short stacking energy: -153.246
Base-Backbone interact. energy: -0.015
local terms energy: -157.641003
where:
bonds (distance) C4'-P energy: -27.836
bonds (distance) P-C4' energy: -30.874
flat angles C4'-P-C4' energy: -28.756
flat angles P-C4'-P energy: -22.247
tors. eta vs tors. theta energy: -47.928
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -548.693637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.693637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.850960 (E_RNA)
where:
Base-Base interactions energy: -387.432
where: short stacking energy: -150.603
Base-Backbone interact. energy: -0.123
local terms energy: -161.348670
where:
bonds (distance) C4'-P energy: -30.384
bonds (distance) P-C4' energy: -30.383
flat angles C4'-P-C4' energy: -31.984
flat angles P-C4'-P energy: -20.212
tors. eta vs tors. theta energy: -48.385
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -535.046760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.046760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.275839 (E_RNA)
where:
Base-Base interactions energy: -378.655
where: short stacking energy: -149.684
Base-Backbone interact. energy: -0.011
local terms energy: -156.963672
where:
bonds (distance) C4'-P energy: -26.521
bonds (distance) P-C4' energy: -29.369
flat angles C4'-P-C4' energy: -32.408
flat angles P-C4'-P energy: -21.740
tors. eta vs tors. theta energy: -46.925
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -524.246331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.246331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.629360 (E_RNA)
where:
Base-Base interactions energy: -380.212
where: short stacking energy: -146.940
Base-Backbone interact. energy: -0.239
local terms energy: -144.177739
where:
bonds (distance) C4'-P energy: -20.016
bonds (distance) P-C4' energy: -19.060
flat angles C4'-P-C4' energy: -29.675
flat angles P-C4'-P energy: -26.613
tors. eta vs tors. theta energy: -48.814
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -514.159905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.159905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.883844 (E_RNA)
where:
Base-Base interactions energy: -361.838
where: short stacking energy: -134.679
Base-Backbone interact. energy: -0.019
local terms energy: -153.079735
where:
bonds (distance) C4'-P energy: -25.881
bonds (distance) P-C4' energy: -29.337
flat angles C4'-P-C4' energy: -31.801
flat angles P-C4'-P energy: -19.140
tors. eta vs tors. theta energy: -46.921
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -499.105776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.105776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.406826 (E_RNA)
where:
Base-Base interactions energy: -357.839
where: short stacking energy: -134.031
Base-Backbone interact. energy: -1.246
local terms energy: -141.225896
where:
bonds (distance) C4'-P energy: -30.477
bonds (distance) P-C4' energy: -25.053
flat angles C4'-P-C4' energy: -21.458
flat angles P-C4'-P energy: -20.437
tors. eta vs tors. theta energy: -43.801
Dist. restrs. and SS energy: 0.301 (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: 3
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -500.920364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.920364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.465257 (E_RNA)
where:
Base-Base interactions energy: -356.147
where: short stacking energy: -138.163
Base-Backbone interact. energy: -0.039
local terms energy: -145.278955
where:
bonds (distance) C4'-P energy: -23.703
bonds (distance) P-C4' energy: -20.456
flat angles C4'-P-C4' energy: -33.858
flat angles P-C4'-P energy: -19.839
tors. eta vs tors. theta energy: -47.423
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -488.646356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.646356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.211023 (E_RNA)
where:
Base-Base interactions energy: -345.353
where: short stacking energy: -135.927
Base-Backbone interact. energy: -0.197
local terms energy: -143.660531
where:
bonds (distance) C4'-P energy: -25.241
bonds (distance) P-C4' energy: -23.960
flat angles C4'-P-C4' energy: -30.777
flat angles P-C4'-P energy: -21.406
tors. eta vs tors. theta energy: -42.276
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -487.791883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.791883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.215374 (E_RNA)
where:
Base-Base interactions energy: -340.474
where: short stacking energy: -134.338
Base-Backbone interact. energy: -0.001
local terms energy: -147.740354
where:
bonds (distance) C4'-P energy: -28.268
bonds (distance) P-C4' energy: -14.668
flat angles C4'-P-C4' energy: -32.429
flat angles P-C4'-P energy: -26.670
tors. eta vs tors. theta energy: -45.705
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -471.030109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.030109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.670125 (E_RNA)
where:
Base-Base interactions energy: -346.273
where: short stacking energy: -130.853
Base-Backbone interact. energy: -0.013
local terms energy: -125.384821
where:
bonds (distance) C4'-P energy: -18.973
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -21.853
flat angles P-C4'-P energy: -17.432
tors. eta vs tors. theta energy: -38.828
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: 8
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -554.153006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.153006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.327451 (E_RNA)
where:
Base-Base interactions energy: -380.956
where: short stacking energy: -146.418
Base-Backbone interact. energy: -0.000
local terms energy: -173.371035
where:
bonds (distance) C4'-P energy: -29.944
bonds (distance) P-C4' energy: -34.324
flat angles C4'-P-C4' energy: -35.416
flat angles P-C4'-P energy: -25.162
tors. eta vs tors. theta energy: -48.525
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: 6
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -542.785965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.785965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.864412 (E_RNA)
where:
Base-Base interactions energy: -383.124
where: short stacking energy: -152.917
Base-Backbone interact. energy: -0.001
local terms energy: -160.262680
where:
bonds (distance) C4'-P energy: -29.912
bonds (distance) P-C4' energy: -27.953
flat angles C4'-P-C4' energy: -29.858
flat angles P-C4'-P energy: -24.256
tors. eta vs tors. theta energy: -48.283
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -536.220644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.220644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.939843 (E_RNA)
where:
Base-Base interactions energy: -377.875
where: short stacking energy: -145.577
Base-Backbone interact. energy: -0.001
local terms energy: -159.063558
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -31.851
flat angles C4'-P-C4' energy: -26.721
flat angles P-C4'-P energy: -24.668
tors. eta vs tors. theta energy: -49.175
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: 4, replica: 9
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -527.916549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.916549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.971211 (E_RNA)
where:
Base-Base interactions energy: -376.257
where: short stacking energy: -145.278
Base-Backbone interact. energy: -0.018
local terms energy: -151.696807
where:
bonds (distance) C4'-P energy: -25.011
bonds (distance) P-C4' energy: -30.905
flat angles C4'-P-C4' energy: -27.773
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -44.198
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -521.410023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.410023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.988833 (E_RNA)
where:
Base-Base interactions energy: -369.829
where: short stacking energy: -146.729
Base-Backbone interact. energy: -0.214
local terms energy: -152.002685
where:
bonds (distance) C4'-P energy: -25.313
bonds (distance) P-C4' energy: -29.785
flat angles C4'-P-C4' energy: -30.371
flat angles P-C4'-P energy: -18.476
tors. eta vs tors. theta energy: -48.058
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -505.237380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.237380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.847869 (E_RNA)
where:
Base-Base interactions energy: -373.035
where: short stacking energy: -141.332
Base-Backbone interact. energy: -0.113
local terms energy: -132.986462
where:
bonds (distance) C4'-P energy: -17.664
bonds (distance) P-C4' energy: -25.346
flat angles C4'-P-C4' energy: -27.264
flat angles P-C4'-P energy: -19.524
tors. eta vs tors. theta energy: -43.189
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -499.355012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.355012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.820113 (E_RNA)
where:
Base-Base interactions energy: -354.511
where: short stacking energy: -141.499
Base-Backbone interact. energy: -0.002
local terms energy: -145.306824
where:
bonds (distance) C4'-P energy: -23.121
bonds (distance) P-C4' energy: -21.977
flat angles C4'-P-C4' energy: -32.353
flat angles P-C4'-P energy: -20.697
tors. eta vs tors. theta energy: -47.158
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: 3
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -495.302090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.302090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.994501 (E_RNA)
where:
Base-Base interactions energy: -349.363
where: short stacking energy: -135.884
Base-Backbone interact. energy: -0.000
local terms energy: -146.631310
where:
bonds (distance) C4'-P energy: -26.547
bonds (distance) P-C4' energy: -21.271
flat angles C4'-P-C4' energy: -30.809
flat angles P-C4'-P energy: -23.079
tors. eta vs tors. theta energy: -44.925
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: 7
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -482.873826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.873826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.006781 (E_RNA)
where:
Base-Base interactions energy: -352.233
where: short stacking energy: -134.154
Base-Backbone interact. energy: -0.002
local terms energy: -131.771800
where:
bonds (distance) C4'-P energy: -16.471
bonds (distance) P-C4' energy: -20.679
flat angles C4'-P-C4' energy: -29.769
flat angles P-C4'-P energy: -20.773
tors. eta vs tors. theta energy: -44.081
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -474.382616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.382616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.969953 (E_RNA)
where:
Base-Base interactions energy: -348.207
where: short stacking energy: -137.682
Base-Backbone interact. energy: -0.198
local terms energy: -127.302271
where:
bonds (distance) C4'-P energy: -13.447
bonds (distance) P-C4' energy: -26.017
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -15.922
tors. eta vs tors. theta energy: -41.588
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -548.491212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.491212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.691075 (E_RNA)
where:
Base-Base interactions energy: -378.627
where: short stacking energy: -144.057
Base-Backbone interact. energy: -0.002
local terms energy: -170.061677
where:
bonds (distance) C4'-P energy: -31.379
bonds (distance) P-C4' energy: -32.649
flat angles C4'-P-C4' energy: -34.236
flat angles P-C4'-P energy: -21.092
tors. eta vs tors. theta energy: -50.705
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: 6
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -541.018521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.018521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.328988 (E_RNA)
where:
Base-Base interactions energy: -381.017
where: short stacking energy: -151.031
Base-Backbone interact. energy: -0.002
local terms energy: -160.309732
where:
bonds (distance) C4'-P energy: -27.159
bonds (distance) P-C4' energy: -26.465
flat angles C4'-P-C4' energy: -32.344
flat angles P-C4'-P energy: -24.284
tors. eta vs tors. theta energy: -50.058
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: 1
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -534.092415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.092415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.374222 (E_RNA)
where:
Base-Base interactions energy: -383.211
where: short stacking energy: -151.385
Base-Backbone interact. energy: -0.591
local terms energy: -150.572325
where:
bonds (distance) C4'-P energy: -23.117
bonds (distance) P-C4' energy: -21.177
flat angles C4'-P-C4' energy: -33.462
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -48.435
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -523.496334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.496334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.592644 (E_RNA)
where:
Base-Base interactions energy: -369.532
where: short stacking energy: -137.423
Base-Backbone interact. energy: -0.281
local terms energy: -153.779645
where:
bonds (distance) C4'-P energy: -29.210
bonds (distance) P-C4' energy: -28.248
flat angles C4'-P-C4' energy: -28.403
flat angles P-C4'-P energy: -22.079
tors. eta vs tors. theta energy: -45.839
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -510.754483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.754483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.249738 (E_RNA)
where:
Base-Base interactions energy: -359.187
where: short stacking energy: -136.477
Base-Backbone interact. energy: -0.245
local terms energy: -151.817965
where:
bonds (distance) C4'-P energy: -27.197
bonds (distance) P-C4' energy: -26.961
flat angles C4'-P-C4' energy: -29.843
flat angles P-C4'-P energy: -18.859
tors. eta vs tors. theta energy: -48.958
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: 6, replica: 4
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -498.959335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.959335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.302908 (E_RNA)
where:
Base-Base interactions energy: -358.425
where: short stacking energy: -138.004
Base-Backbone interact. energy: -0.004
local terms energy: -140.874536
where:
bonds (distance) C4'-P energy: -24.030
bonds (distance) P-C4' energy: -21.424
flat angles C4'-P-C4' energy: -26.668
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -46.180
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: 2
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -507.990419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.990419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.532874 (E_RNA)
where:
Base-Base interactions energy: -356.767
where: short stacking energy: -137.087
Base-Backbone interact. energy: -0.588
local terms energy: -151.177368
where:
bonds (distance) C4'-P energy: -19.562
bonds (distance) P-C4' energy: -30.507
flat angles C4'-P-C4' energy: -30.180
flat angles P-C4'-P energy: -23.312
tors. eta vs tors. theta energy: -47.616
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -487.597965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.597965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.984927 (E_RNA)
where:
Base-Base interactions energy: -340.009
where: short stacking energy: -126.695
Base-Backbone interact. energy: -0.214
local terms energy: -147.761575
where:
bonds (distance) C4'-P energy: -23.405
bonds (distance) P-C4' energy: -23.620
flat angles C4'-P-C4' energy: -33.636
flat angles P-C4'-P energy: -20.751
tors. eta vs tors. theta energy: -46.350
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: 3
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -491.284158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.284158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.906474 (E_RNA)
where:
Base-Base interactions energy: -349.057
where: short stacking energy: -137.356
Base-Backbone interact. energy: -0.001
local terms energy: -142.848347
where:
bonds (distance) C4'-P energy: -22.432
bonds (distance) P-C4' energy: -21.267
flat angles C4'-P-C4' energy: -30.565
flat angles P-C4'-P energy: -18.435
tors. eta vs tors. theta energy: -50.149
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: 10, replica: 10
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -469.557646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.557646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.065820 (E_RNA)
where:
Base-Base interactions energy: -341.384
where: short stacking energy: -132.838
Base-Backbone interact. energy: -0.340
local terms energy: -128.341943
where:
bonds (distance) C4'-P energy: -20.803
bonds (distance) P-C4' energy: -14.902
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -15.857
tors. eta vs tors. theta energy: -44.078
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: 6
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -557.908179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.908179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.880532 (E_RNA)
where:
Base-Base interactions energy: -387.119
where: short stacking energy: -153.918
Base-Backbone interact. energy: -0.013
local terms energy: -171.749360
where:
bonds (distance) C4'-P energy: -31.004
bonds (distance) P-C4' energy: -30.236
flat angles C4'-P-C4' energy: -33.125
flat angles P-C4'-P energy: -26.612
tors. eta vs tors. theta energy: -50.772
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -536.645491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.645491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.782322 (E_RNA)
where:
Base-Base interactions energy: -384.255
where: short stacking energy: -152.181
Base-Backbone interact. energy: -0.014
local terms energy: -153.513167
where:
bonds (distance) C4'-P energy: -27.364
bonds (distance) P-C4' energy: -21.456
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -23.108
tors. eta vs tors. theta energy: -50.477
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -536.151813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.151813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.279985 (E_RNA)
where:
Base-Base interactions energy: -387.895
where: short stacking energy: -152.054
Base-Backbone interact. energy: -0.216
local terms energy: -148.168650
where:
bonds (distance) C4'-P energy: -23.333
bonds (distance) P-C4' energy: -25.117
flat angles C4'-P-C4' energy: -30.932
flat angles P-C4'-P energy: -23.021
tors. eta vs tors. theta energy: -45.766
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: 1
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -531.455974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.455974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.619773 (E_RNA)
where:
Base-Base interactions energy: -382.701
where: short stacking energy: -153.995
Base-Backbone interact. energy: -0.037
local terms energy: -150.321114
where:
bonds (distance) C4'-P energy: -21.237
bonds (distance) P-C4' energy: -32.049
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -19.218
tors. eta vs tors. theta energy: -47.088
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -508.370911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.370911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.829993 (E_RNA)
where:
Base-Base interactions energy: -352.688
where: short stacking energy: -132.100
Base-Backbone interact. energy: -0.007
local terms energy: -156.135578
where:
bonds (distance) C4'-P energy: -30.933
bonds (distance) P-C4' energy: -29.807
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -19.556
tors. eta vs tors. theta energy: -46.261
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: 5
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -514.180905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.180905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.532871 (E_RNA)
where:
Base-Base interactions energy: -361.858
where: short stacking energy: -143.110
Base-Backbone interact. energy: -0.030
local terms energy: -153.356094
where:
bonds (distance) C4'-P energy: -23.284
bonds (distance) P-C4' energy: -28.314
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -45.989
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -508.229510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.229510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.824253 (E_RNA)
where:
Base-Base interactions energy: -358.800
where: short stacking energy: -140.247
Base-Backbone interact. energy: -0.001
local terms energy: -150.023461
where:
bonds (distance) C4'-P energy: -27.028
bonds (distance) P-C4' energy: -25.476
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -21.554
tors. eta vs tors. theta energy: -45.136
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -490.319231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.319231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.466502 (E_RNA)
where:
Base-Base interactions energy: -359.273
where: short stacking energy: -139.322
Base-Backbone interact. energy: -0.009
local terms energy: -131.184491
where:
bonds (distance) C4'-P energy: -22.971
bonds (distance) P-C4' energy: -11.941
flat angles C4'-P-C4' energy: -32.344
flat angles P-C4'-P energy: -19.255
tors. eta vs tors. theta energy: -44.673
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: 3
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -475.038052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.038052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.412120 (E_RNA)
where:
Base-Base interactions energy: -339.241
where: short stacking energy: -122.918
Base-Backbone interact. energy: -0.010
local terms energy: -136.161118
where:
bonds (distance) C4'-P energy: -21.344
bonds (distance) P-C4' energy: -28.639
flat angles C4'-P-C4' energy: -23.654
flat angles P-C4'-P energy: -19.884
tors. eta vs tors. theta energy: -42.640
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: 10
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -462.623131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.623131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.994092 (E_RNA)
where:
Base-Base interactions energy: -333.130
where: short stacking energy: -116.621
Base-Backbone interact. energy: -0.005
local terms energy: -130.859003
where:
bonds (distance) C4'-P energy: -26.110
bonds (distance) P-C4' energy: -20.632
flat angles C4'-P-C4' energy: -24.812
flat angles P-C4'-P energy: -14.232
tors. eta vs tors. theta energy: -45.073
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -552.461654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.461654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.657669 (E_RNA)
where:
Base-Base interactions energy: -388.597
where: short stacking energy: -147.889
Base-Backbone interact. energy: -0.003
local terms energy: -164.057592
where:
bonds (distance) C4'-P energy: -23.240
bonds (distance) P-C4' energy: -30.302
flat angles C4'-P-C4' energy: -32.892
flat angles P-C4'-P energy: -25.016
tors. eta vs tors. theta energy: -52.607
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -536.564313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.564313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.728667 (E_RNA)
where:
Base-Base interactions energy: -384.726
where: short stacking energy: -145.951
Base-Backbone interact. energy: -0.003
local terms energy: -152.000008
where:
bonds (distance) C4'-P energy: -30.786
bonds (distance) P-C4' energy: -27.844
flat angles C4'-P-C4' energy: -25.135
flat angles P-C4'-P energy: -22.686
tors. eta vs tors. theta energy: -45.549
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -535.934712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.934712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.004984 (E_RNA)
where:
Base-Base interactions energy: -371.420
where: short stacking energy: -143.272
Base-Backbone interact. energy: -0.056
local terms energy: -164.528658
where:
bonds (distance) C4'-P energy: -29.955
bonds (distance) P-C4' energy: -30.255
flat angles C4'-P-C4' energy: -28.378
flat angles P-C4'-P energy: -24.717
tors. eta vs tors. theta energy: -51.223
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: 1
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -534.109312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.109312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.734718 (E_RNA)
where:
Base-Base interactions energy: -364.407
where: short stacking energy: -144.999
Base-Backbone interact. energy: -0.000
local terms energy: -170.327630
where:
bonds (distance) C4'-P energy: -32.454
bonds (distance) P-C4' energy: -30.967
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -25.411
tors. eta vs tors. theta energy: -48.045
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -505.496247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.496247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.900046 (E_RNA)
where:
Base-Base interactions energy: -360.767
where: short stacking energy: -136.378
Base-Backbone interact. energy: 1.801
local terms energy: -146.934341
where:
bonds (distance) C4'-P energy: -19.193
bonds (distance) P-C4' energy: -30.705
flat angles C4'-P-C4' energy: -33.171
flat angles P-C4'-P energy: -17.300
tors. eta vs tors. theta energy: -46.565
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -506.188998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.188998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.993950 (E_RNA)
where:
Base-Base interactions energy: -363.267
where: short stacking energy: -139.586
Base-Backbone interact. energy: -0.001
local terms energy: -143.725217
where:
bonds (distance) C4'-P energy: -15.229
bonds (distance) P-C4' energy: -28.032
flat angles C4'-P-C4' energy: -30.283
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -47.367
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: 5
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -485.315242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.315242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.143860 (E_RNA)
where:
Base-Base interactions energy: -346.776
where: short stacking energy: -135.831
Base-Backbone interact. energy: -0.163
local terms energy: -139.204826
where:
bonds (distance) C4'-P energy: -21.633
bonds (distance) P-C4' energy: -29.241
flat angles C4'-P-C4' energy: -27.102
flat angles P-C4'-P energy: -17.014
tors. eta vs tors. theta energy: -44.214
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -474.871439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.871439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.717344 (E_RNA)
where:
Base-Base interactions energy: -359.861
where: short stacking energy: -134.490
Base-Backbone interact. energy: -0.034
local terms energy: -115.822961
where:
bonds (distance) C4'-P energy: -14.633
bonds (distance) P-C4' energy: -16.140
flat angles C4'-P-C4' energy: -25.341
flat angles P-C4'-P energy: -20.422
tors. eta vs tors. theta energy: -39.288
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -483.279882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.279882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.101513 (E_RNA)
where:
Base-Base interactions energy: -347.312
where: short stacking energy: -136.067
Base-Backbone interact. energy: -0.078
local terms energy: -136.711670
where:
bonds (distance) C4'-P energy: -21.771
bonds (distance) P-C4' energy: -22.479
flat angles C4'-P-C4' energy: -31.073
flat angles P-C4'-P energy: -21.474
tors. eta vs tors. theta energy: -39.914
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: 10, replica: 10
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -470.615455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.615455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.521908 (E_RNA)
where:
Base-Base interactions energy: -341.241
where: short stacking energy: -127.208
Base-Backbone interact. energy: -0.454
local terms energy: -129.826185
where:
bonds (distance) C4'-P energy: -15.677
bonds (distance) P-C4' energy: -27.220
flat angles C4'-P-C4' energy: -25.484
flat angles P-C4'-P energy: -19.864
tors. eta vs tors. theta energy: -41.582
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: 1, replica: 6
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -554.312374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.312374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.746270 (E_RNA)
where:
Base-Base interactions energy: -387.383
where: short stacking energy: -161.176
Base-Backbone interact. energy: -0.002
local terms energy: -167.677866
where:
bonds (distance) C4'-P energy: -29.049
bonds (distance) P-C4' energy: -29.321
flat angles C4'-P-C4' energy: -31.246
flat angles P-C4'-P energy: -26.902
tors. eta vs tors. theta energy: -51.160
Dist. restrs. and SS energy: 0.434 (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: 9
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -532.726845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.726845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.885729 (E_RNA)
where:
Base-Base interactions energy: -382.641
where: short stacking energy: -149.305
Base-Backbone interact. energy: -0.002
local terms energy: -150.242771
where:
bonds (distance) C4'-P energy: -25.847
bonds (distance) P-C4' energy: -24.543
flat angles C4'-P-C4' energy: -25.645
flat angles P-C4'-P energy: -26.706
tors. eta vs tors. theta energy: -47.502
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: 1
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -546.196873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.196873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.454540 (E_RNA)
where:
Base-Base interactions energy: -380.574
where: short stacking energy: -146.532
Base-Backbone interact. energy: -0.001
local terms energy: -165.879665
where:
bonds (distance) C4'-P energy: -27.124
bonds (distance) P-C4' energy: -28.575
flat angles C4'-P-C4' energy: -32.280
flat angles P-C4'-P energy: -26.846
tors. eta vs tors. theta energy: -51.055
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: 8
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -522.006075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.006075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.204301 (E_RNA)
where:
Base-Base interactions energy: -374.160
where: short stacking energy: -143.200
Base-Backbone interact. energy: -0.291
local terms energy: -147.753842
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -26.197
flat angles C4'-P-C4' energy: -30.691
flat angles P-C4'-P energy: -20.709
tors. eta vs tors. theta energy: -46.836
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: 452
Temperature: 1.100000
Total energy: -518.928021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.928021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.504274 (E_RNA)
where:
Base-Base interactions energy: -367.989
where: short stacking energy: -141.348
Base-Backbone interact. energy: -0.014
local terms energy: -151.501052
where:
bonds (distance) C4'-P energy: -23.300
bonds (distance) P-C4' energy: -27.511
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -24.240
tors. eta vs tors. theta energy: -46.977
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: 4
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -503.894814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.894814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.309296 (E_RNA)
where:
Base-Base interactions energy: -360.282
where: short stacking energy: -137.365
Base-Backbone interact. energy: -0.090
local terms energy: -143.936840
where:
bonds (distance) C4'-P energy: -23.849
bonds (distance) P-C4' energy: -25.220
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -20.779
tors. eta vs tors. theta energy: -44.715
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: 3
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -494.095378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.095378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.626638 (E_RNA)
where:
Base-Base interactions energy: -359.884
where: short stacking energy: -138.738
Base-Backbone interact. energy: -0.001
local terms energy: -134.741388
where:
bonds (distance) C4'-P energy: -19.194
bonds (distance) P-C4' energy: -24.583
flat angles C4'-P-C4' energy: -30.524
flat angles P-C4'-P energy: -17.268
tors. eta vs tors. theta energy: -43.173
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: 8, replica: 5
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -486.113970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.113970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.969272 (E_RNA)
where:
Base-Base interactions energy: -346.262
where: short stacking energy: -132.917
Base-Backbone interact. energy: -0.072
local terms energy: -142.315386
where:
bonds (distance) C4'-P energy: -24.554
bonds (distance) P-C4' energy: -22.693
flat angles C4'-P-C4' energy: -25.869
flat angles P-C4'-P energy: -22.457
tors. eta vs tors. theta energy: -46.742
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -485.583980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.583980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.666554 (E_RNA)
where:
Base-Base interactions energy: -348.170
where: short stacking energy: -130.465
Base-Backbone interact. energy: -0.084
local terms energy: -137.412577
where:
bonds (distance) C4'-P energy: -15.827
bonds (distance) P-C4' energy: -27.575
flat angles C4'-P-C4' energy: -28.989
flat angles P-C4'-P energy: -21.727
tors. eta vs tors. theta energy: -43.294
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -470.908534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.908534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.221227 (E_RNA)
where:
Base-Base interactions energy: -335.226
where: short stacking energy: -124.958
Base-Backbone interact. energy: -0.035
local terms energy: -136.960908
where:
bonds (distance) C4'-P energy: -18.754
bonds (distance) P-C4' energy: -29.197
flat angles C4'-P-C4' energy: -27.948
flat angles P-C4'-P energy: -15.563
tors. eta vs tors. theta energy: -45.500
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -552.746961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.746961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.222153 (E_RNA)
where:
Base-Base interactions energy: -390.013
where: short stacking energy: -154.537
Base-Backbone interact. energy: -0.125
local terms energy: -163.538748
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -26.848
flat angles C4'-P-C4' energy: -35.189
flat angles P-C4'-P energy: -22.011
tors. eta vs tors. theta energy: -51.276
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -540.847524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.847524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.397214 (E_RNA)
where:
Base-Base interactions energy: -384.326
where: short stacking energy: -154.034
Base-Backbone interact. energy: -0.337
local terms energy: -156.734274
where:
bonds (distance) C4'-P energy: -25.552
bonds (distance) P-C4' energy: -29.682
flat angles C4'-P-C4' energy: -30.449
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -49.075
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: 3, replica: 1
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -536.261585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.261585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.547091 (E_RNA)
where:
Base-Base interactions energy: -378.925
where: short stacking energy: -142.140
Base-Backbone interact. energy: -0.001
local terms energy: -157.621431
where:
bonds (distance) C4'-P energy: -26.553
bonds (distance) P-C4' energy: -26.640
flat angles C4'-P-C4' energy: -29.252
flat angles P-C4'-P energy: -26.697
tors. eta vs tors. theta energy: -48.479
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: 453
Temperature: 1.050000
Total energy: -520.657464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.657464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.788021 (E_RNA)
where:
Base-Base interactions energy: -368.036
where: short stacking energy: -137.345
Base-Backbone interact. energy: -0.042
local terms energy: -152.710876
where:
bonds (distance) C4'-P energy: -27.981
bonds (distance) P-C4' energy: -26.001
flat angles C4'-P-C4' energy: -31.992
flat angles P-C4'-P energy: -19.654
tors. eta vs tors. theta energy: -47.083
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -507.055147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.055147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.223441 (E_RNA)
where:
Base-Base interactions energy: -363.319
where: short stacking energy: -141.440
Base-Backbone interact. energy: -0.001
local terms energy: -143.903078
where:
bonds (distance) C4'-P energy: -23.689
bonds (distance) P-C4' energy: -24.897
flat angles C4'-P-C4' energy: -31.887
flat angles P-C4'-P energy: -17.577
tors. eta vs tors. theta energy: -45.853
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: 3
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -504.188382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.188382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.729798 (E_RNA)
where:
Base-Base interactions energy: -362.043
where: short stacking energy: -140.721
Base-Backbone interact. energy: -0.003
local terms energy: -142.684403
where:
bonds (distance) C4'-P energy: -22.913
bonds (distance) P-C4' energy: -24.963
flat angles C4'-P-C4' energy: -30.539
flat angles P-C4'-P energy: -18.784
tors. eta vs tors. theta energy: -45.486
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: 4
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -506.687802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.687802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.292384 (E_RNA)
where:
Base-Base interactions energy: -365.544
where: short stacking energy: -143.958
Base-Backbone interact. energy: -0.054
local terms energy: -141.693992
where:
bonds (distance) C4'-P energy: -16.690
bonds (distance) P-C4' energy: -29.383
flat angles C4'-P-C4' energy: -26.855
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -47.267
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: 5
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -485.348353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.348353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.554487 (E_RNA)
where:
Base-Base interactions energy: -346.246
where: short stacking energy: -124.277
Base-Backbone interact. energy: -0.158
local terms energy: -139.192458
where:
bonds (distance) C4'-P energy: -26.132
bonds (distance) P-C4' energy: -25.901
flat angles C4'-P-C4' energy: -27.617
flat angles P-C4'-P energy: -18.116
tors. eta vs tors. theta energy: -41.426
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -491.457771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.457771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.952389 (E_RNA)
where:
Base-Base interactions energy: -365.414
where: short stacking energy: -139.410
Base-Backbone interact. energy: -0.003
local terms energy: -126.535960
where:
bonds (distance) C4'-P energy: -16.199
bonds (distance) P-C4' energy: -24.443
flat angles C4'-P-C4' energy: -23.320
flat angles P-C4'-P energy: -21.272
tors. eta vs tors. theta energy: -41.302
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: 7
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -467.217041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.217041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.743022 (E_RNA)
where:
Base-Base interactions energy: -345.052
where: short stacking energy: -123.434
Base-Backbone interact. energy: -0.004
local terms energy: -122.687454
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -14.479
flat angles C4'-P-C4' energy: -21.742
flat angles P-C4'-P energy: -23.797
tors. eta vs tors. theta energy: -39.105
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: 1, replica: 9
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -540.830737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.830737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.172801 (E_RNA)
where:
Base-Base interactions energy: -380.644
where: short stacking energy: -148.647
Base-Backbone interact. energy: -0.000
local terms energy: -160.848612
where:
bonds (distance) C4'-P energy: -28.111
bonds (distance) P-C4' energy: -29.110
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -47.577
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -544.548174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.548174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.764128 (E_RNA)
where:
Base-Base interactions energy: -384.715
where: short stacking energy: -156.113
Base-Backbone interact. energy: -0.001
local terms energy: -160.162543
where:
bonds (distance) C4'-P energy: -27.647
bonds (distance) P-C4' energy: -28.616
flat angles C4'-P-C4' energy: -29.889
flat angles P-C4'-P energy: -22.294
tors. eta vs tors. theta energy: -51.716
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -540.379668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.379668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.651590 (E_RNA)
where:
Base-Base interactions energy: -385.932
where: short stacking energy: -151.837
Base-Backbone interact. energy: -0.001
local terms energy: -154.717867
where:
bonds (distance) C4'-P energy: -27.689
bonds (distance) P-C4' energy: -26.557
flat angles C4'-P-C4' energy: -30.699
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -48.099
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: 454
Temperature: 1.050000
Total energy: -530.273026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.273026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.846865 (E_RNA)
where:
Base-Base interactions energy: -377.625
where: short stacking energy: -151.792
Base-Backbone interact. energy: -0.001
local terms energy: -154.220451
where:
bonds (distance) C4'-P energy: -25.999
bonds (distance) P-C4' energy: -26.330
flat angles C4'-P-C4' energy: -31.703
flat angles P-C4'-P energy: -21.912
tors. eta vs tors. theta energy: -48.276
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -515.757997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.757997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.893027 (E_RNA)
where:
Base-Base interactions energy: -365.913
where: short stacking energy: -140.200
Base-Backbone interact. energy: -0.022
local terms energy: -150.957739
where:
bonds (distance) C4'-P energy: -24.225
bonds (distance) P-C4' energy: -24.369
flat angles C4'-P-C4' energy: -33.428
flat angles P-C4'-P energy: -22.186
tors. eta vs tors. theta energy: -46.750
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -505.604571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.604571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.851415 (E_RNA)
where:
Base-Base interactions energy: -364.494
where: short stacking energy: -142.766
Base-Backbone interact. energy: -0.612
local terms energy: -141.745900
where:
bonds (distance) C4'-P energy: -22.934
bonds (distance) P-C4' energy: -26.070
flat angles C4'-P-C4' energy: -27.576
flat angles P-C4'-P energy: -17.771
tors. eta vs tors. theta energy: -47.395
Dist. restrs. and SS energy: 1.247 (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: 4
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -500.127170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.127170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.636420 (E_RNA)
where:
Base-Base interactions energy: -351.479
where: short stacking energy: -131.855
Base-Backbone interact. energy: -0.003
local terms energy: -149.154408
where:
bonds (distance) C4'-P energy: -25.983
bonds (distance) P-C4' energy: -28.464
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -20.806
tors. eta vs tors. theta energy: -42.461
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -486.298974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.298974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.233867 (E_RNA)
where:
Base-Base interactions energy: -355.883
where: short stacking energy: -143.447
Base-Backbone interact. energy: -0.021
local terms energy: -131.691292
where:
bonds (distance) C4'-P energy: -19.307
bonds (distance) P-C4' energy: -15.650
flat angles C4'-P-C4' energy: -28.071
flat angles P-C4'-P energy: -19.740
tors. eta vs tors. theta energy: -48.923
Dist. restrs. and SS energy: 0.935 (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: 7
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -469.484350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.484350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.988761 (E_RNA)
where:
Base-Base interactions energy: -341.887
where: short stacking energy: -133.637
Base-Backbone interact. energy: -0.306
local terms energy: -127.795879
where:
bonds (distance) C4'-P energy: -18.070
bonds (distance) P-C4' energy: -18.825
flat angles C4'-P-C4' energy: -27.045
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -42.038
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -478.158722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.158722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.777821 (E_RNA)
where:
Base-Base interactions energy: -349.114
where: short stacking energy: -133.984
Base-Backbone interact. energy: -0.178
local terms energy: -129.485911
where:
bonds (distance) C4'-P energy: -16.149
bonds (distance) P-C4' energy: -17.943
flat angles C4'-P-C4' energy: -26.369
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -45.610
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: 455
Temperature: 0.900000
Total energy: -546.832130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.832130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.249363 (E_RNA)
where:
Base-Base interactions energy: -389.527
where: short stacking energy: -154.813
Base-Backbone interact. energy: -0.005
local terms energy: -157.717898
where:
bonds (distance) C4'-P energy: -24.723
bonds (distance) P-C4' energy: -24.547
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -27.323
tors. eta vs tors. theta energy: -49.545
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -536.661281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.661281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.109796 (E_RNA)
where:
Base-Base interactions energy: -383.514
where: short stacking energy: -147.651
Base-Backbone interact. energy: -0.009
local terms energy: -153.586953
where:
bonds (distance) C4'-P energy: -27.885
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -29.202
flat angles P-C4'-P energy: -25.653
tors. eta vs tors. theta energy: -46.818
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -537.188950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.188950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.408787 (E_RNA)
where:
Base-Base interactions energy: -376.942
where: short stacking energy: -154.527
Base-Backbone interact. energy: -0.131
local terms energy: -160.999250
where:
bonds (distance) C4'-P energy: -30.204
bonds (distance) P-C4' energy: -26.517
flat angles C4'-P-C4' energy: -35.721
flat angles P-C4'-P energy: -20.442
tors. eta vs tors. theta energy: -48.115
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -524.186010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.186010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.797798 (E_RNA)
where:
Base-Base interactions energy: -366.753
where: short stacking energy: -141.410
Base-Backbone interact. energy: -0.008
local terms energy: -158.036306
where:
bonds (distance) C4'-P energy: -27.677
bonds (distance) P-C4' energy: -26.669
flat angles C4'-P-C4' energy: -35.359
flat angles P-C4'-P energy: -21.547
tors. eta vs tors. theta energy: -46.784
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -514.248215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.248215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.324632 (E_RNA)
where:
Base-Base interactions energy: -361.219
where: short stacking energy: -139.672
Base-Backbone interact. energy: -0.006
local terms energy: -154.099350
where:
bonds (distance) C4'-P energy: -21.122
bonds (distance) P-C4' energy: -31.922
flat angles C4'-P-C4' energy: -27.778
flat angles P-C4'-P energy: -25.214
tors. eta vs tors. theta energy: -48.064
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: 6, replica: 8
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -507.304071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.304071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.408538 (E_RNA)
where:
Base-Base interactions energy: -361.192
where: short stacking energy: -135.369
Base-Backbone interact. energy: 0.624
local terms energy: -147.841098
where:
bonds (distance) C4'-P energy: -30.230
bonds (distance) P-C4' energy: -22.787
flat angles C4'-P-C4' energy: -29.783
flat angles P-C4'-P energy: -21.498
tors. eta vs tors. theta energy: -43.543
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -508.408859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.408859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.717090 (E_RNA)
where:
Base-Base interactions energy: -356.754
where: short stacking energy: -137.739
Base-Backbone interact. energy: -0.032
local terms energy: -151.930572
where:
bonds (distance) C4'-P energy: -23.241
bonds (distance) P-C4' energy: -27.481
flat angles C4'-P-C4' energy: -27.016
flat angles P-C4'-P energy: -24.477
tors. eta vs tors. theta energy: -49.716
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -494.721282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.721282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.346154 (E_RNA)
where:
Base-Base interactions energy: -358.299
where: short stacking energy: -135.768
Base-Backbone interact. energy: -0.004
local terms energy: -139.339039
where:
bonds (distance) C4'-P energy: -20.115
bonds (distance) P-C4' energy: -25.656
flat angles C4'-P-C4' energy: -28.991
flat angles P-C4'-P energy: -18.725
tors. eta vs tors. theta energy: -45.852
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -463.953954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.953954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.164848 (E_RNA)
where:
Base-Base interactions energy: -333.974
where: short stacking energy: -126.955
Base-Backbone interact. energy: -0.042
local terms energy: -131.148926
where:
bonds (distance) C4'-P energy: -30.610
bonds (distance) P-C4' energy: -15.751
flat angles C4'-P-C4' energy: -23.506
flat angles P-C4'-P energy: -22.735
tors. eta vs tors. theta energy: -38.548
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -461.246630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.246630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.622045 (E_RNA)
where:
Base-Base interactions energy: -326.031
where: short stacking energy: -121.745
Base-Backbone interact. energy: -0.002
local terms energy: -136.347648
where:
bonds (distance) C4'-P energy: -26.249
bonds (distance) P-C4' energy: -20.288
flat angles C4'-P-C4' energy: -28.552
flat angles P-C4'-P energy: -22.079
tors. eta vs tors. theta energy: -39.180
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -549.210496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.210496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.255171 (E_RNA)
where:
Base-Base interactions energy: -385.118
where: short stacking energy: -151.104
Base-Backbone interact. energy: -0.254
local terms energy: -163.882994
where:
bonds (distance) C4'-P energy: -22.351
bonds (distance) P-C4' energy: -33.449
flat angles C4'-P-C4' energy: -32.571
flat angles P-C4'-P energy: -24.964
tors. eta vs tors. theta energy: -50.548
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: 9
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -537.376355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.376355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.682820 (E_RNA)
where:
Base-Base interactions energy: -377.811
where: short stacking energy: -148.853
Base-Backbone interact. energy: -0.001
local terms energy: -159.870196
where:
bonds (distance) C4'-P energy: -22.004
bonds (distance) P-C4' energy: -28.824
flat angles C4'-P-C4' energy: -32.566
flat angles P-C4'-P energy: -26.982
tors. eta vs tors. theta energy: -49.493
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -528.786413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.786413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.277794 (E_RNA)
where:
Base-Base interactions energy: -377.829
where: short stacking energy: -146.200
Base-Backbone interact. energy: -0.062
local terms energy: -151.386895
where:
bonds (distance) C4'-P energy: -23.402
bonds (distance) P-C4' energy: -30.221
flat angles C4'-P-C4' energy: -30.156
flat angles P-C4'-P energy: -21.383
tors. eta vs tors. theta energy: -46.226
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: 4, replica: 1
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -518.766373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.766373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.200027 (E_RNA)
where:
Base-Base interactions energy: -375.912
where: short stacking energy: -150.349
Base-Backbone interact. energy: -0.206
local terms energy: -143.081847
where:
bonds (distance) C4'-P energy: -26.336
bonds (distance) P-C4' energy: -21.963
flat angles C4'-P-C4' energy: -23.150
flat angles P-C4'-P energy: -21.925
tors. eta vs tors. theta energy: -49.707
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: 5, replica: 8
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -522.898793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.898793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.082935 (E_RNA)
where:
Base-Base interactions energy: -371.439
where: short stacking energy: -146.787
Base-Backbone interact. energy: -0.001
local terms energy: -151.983876
where:
bonds (distance) C4'-P energy: -21.731
bonds (distance) P-C4' energy: -24.379
flat angles C4'-P-C4' energy: -30.835
flat angles P-C4'-P energy: -23.002
tors. eta vs tors. theta energy: -52.038
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -506.246886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.246886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.885773 (E_RNA)
where:
Base-Base interactions energy: -358.195
where: short stacking energy: -142.181
Base-Backbone interact. energy: -0.458
local terms energy: -148.232174
where:
bonds (distance) C4'-P energy: -27.292
bonds (distance) P-C4' energy: -19.629
flat angles C4'-P-C4' energy: -32.395
flat angles P-C4'-P energy: -21.838
tors. eta vs tors. theta energy: -47.078
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -482.637620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.637620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.008566 (E_RNA)
where:
Base-Base interactions energy: -349.108
where: short stacking energy: -132.504
Base-Backbone interact. energy: -0.037
local terms energy: -133.863965
where:
bonds (distance) C4'-P energy: -27.641
bonds (distance) P-C4' energy: -19.461
flat angles C4'-P-C4' energy: -26.184
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -40.226
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: 8, replica: 4
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -476.804367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.804367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.304628 (E_RNA)
where:
Base-Base interactions energy: -342.319
where: short stacking energy: -127.727
Base-Backbone interact. energy: -0.010
local terms energy: -134.975150
where:
bonds (distance) C4'-P energy: -12.728
bonds (distance) P-C4' energy: -29.387
flat angles C4'-P-C4' energy: -27.724
flat angles P-C4'-P energy: -17.908
tors. eta vs tors. theta energy: -47.229
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: 10
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -486.381018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.381018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.050178 (E_RNA)
where:
Base-Base interactions energy: -354.418
where: short stacking energy: -137.819
Base-Backbone interact. energy: -0.030
local terms energy: -132.877917
where:
bonds (distance) C4'-P energy: -15.246
bonds (distance) P-C4' energy: -22.651
flat angles C4'-P-C4' energy: -29.662
flat angles P-C4'-P energy: -18.975
tors. eta vs tors. theta energy: -46.344
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -457.192333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.192333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.428921 (E_RNA)
where:
Base-Base interactions energy: -330.519
where: short stacking energy: -119.585
Base-Backbone interact. energy: -0.042
local terms energy: -126.867808
where:
bonds (distance) C4'-P energy: -13.720
bonds (distance) P-C4' energy: -21.773
flat angles C4'-P-C4' energy: -29.386
flat angles P-C4'-P energy: -21.244
tors. eta vs tors. theta energy: -40.745
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: 1, replica: 2
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -546.072560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.072560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.146072 (E_RNA)
where:
Base-Base interactions energy: -390.945
where: short stacking energy: -152.705
Base-Backbone interact. energy: -0.575
local terms energy: -154.626171
where:
bonds (distance) C4'-P energy: -28.461
bonds (distance) P-C4' energy: -24.660
flat angles C4'-P-C4' energy: -31.762
flat angles P-C4'-P energy: -22.375
tors. eta vs tors. theta energy: -47.368
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: 2, replica: 9
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -545.047599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.047599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.243404 (E_RNA)
where:
Base-Base interactions energy: -387.146
where: short stacking energy: -154.591
Base-Backbone interact. energy: -0.003
local terms energy: -158.094448
where:
bonds (distance) C4'-P energy: -26.217
bonds (distance) P-C4' energy: -28.364
flat angles C4'-P-C4' energy: -32.527
flat angles P-C4'-P energy: -20.078
tors. eta vs tors. theta energy: -50.908
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: 3, replica: 6
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -535.720559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.720559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.455953 (E_RNA)
where:
Base-Base interactions energy: -373.269
where: short stacking energy: -143.927
Base-Backbone interact. energy: -0.722
local terms energy: -162.598781
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -36.473
flat angles P-C4'-P energy: -25.498
tors. eta vs tors. theta energy: -48.668
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -515.637139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.637139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.834455 (E_RNA)
where:
Base-Base interactions energy: -372.464
where: short stacking energy: -146.476
Base-Backbone interact. energy: -0.008
local terms energy: -143.362841
where:
bonds (distance) C4'-P energy: -25.186
bonds (distance) P-C4' energy: -23.251
flat angles C4'-P-C4' energy: -26.892
flat angles P-C4'-P energy: -20.438
tors. eta vs tors. theta energy: -47.597
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: 8
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -517.617849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.617849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.790843 (E_RNA)
where:
Base-Base interactions energy: -371.532
where: short stacking energy: -147.731
Base-Backbone interact. energy: -0.038
local terms energy: -146.220196
where:
bonds (distance) C4'-P energy: -25.436
bonds (distance) P-C4' energy: -23.117
flat angles C4'-P-C4' energy: -31.118
flat angles P-C4'-P energy: -19.247
tors. eta vs tors. theta energy: -47.301
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -508.616237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.616237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.952274 (E_RNA)
where:
Base-Base interactions energy: -368.734
where: short stacking energy: -138.873
Base-Backbone interact. energy: -0.002
local terms energy: -140.215565
where:
bonds (distance) C4'-P energy: -20.834
bonds (distance) P-C4' energy: -20.859
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -19.853
tors. eta vs tors. theta energy: -47.289
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: 5
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -501.452781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.452781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.644935 (E_RNA)
where:
Base-Base interactions energy: -349.082
where: short stacking energy: -135.413
Base-Backbone interact. energy: -0.001
local terms energy: -153.217909
where:
bonds (distance) C4'-P energy: -21.604
bonds (distance) P-C4' energy: -28.324
flat angles C4'-P-C4' energy: -31.727
flat angles P-C4'-P energy: -22.280
tors. eta vs tors. theta energy: -49.283
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -498.401640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.401640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.081398 (E_RNA)
where:
Base-Base interactions energy: -345.051
where: short stacking energy: -133.396
Base-Backbone interact. energy: -0.209
local terms energy: -153.820761
where:
bonds (distance) C4'-P energy: -27.812
bonds (distance) P-C4' energy: -30.911
flat angles C4'-P-C4' energy: -32.069
flat angles P-C4'-P energy: -17.116
tors. eta vs tors. theta energy: -45.913
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: 9, replica: 10
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -479.393838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.393838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.777219 (E_RNA)
where:
Base-Base interactions energy: -342.661
where: short stacking energy: -128.052
Base-Backbone interact. energy: -0.004
local terms energy: -137.439741
where:
bonds (distance) C4'-P energy: -24.396
bonds (distance) P-C4' energy: -19.700
flat angles C4'-P-C4' energy: -26.902
flat angles P-C4'-P energy: -23.549
tors. eta vs tors. theta energy: -42.893
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -462.296461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.296461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.930096 (E_RNA)
where:
Base-Base interactions energy: -334.628
where: short stacking energy: -122.213
Base-Backbone interact. energy: -0.094
local terms energy: -128.207699
where:
bonds (distance) C4'-P energy: -25.607
bonds (distance) P-C4' energy: -18.917
flat angles C4'-P-C4' energy: -23.086
flat angles P-C4'-P energy: -17.969
tors. eta vs tors. theta energy: -42.629
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: 1, replica: 9
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -549.848681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.848681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.156765 (E_RNA)
where:
Base-Base interactions energy: -383.679
where: short stacking energy: -150.010
Base-Backbone interact. energy: -0.007
local terms energy: -166.471092
where:
bonds (distance) C4'-P energy: -28.548
bonds (distance) P-C4' energy: -29.740
flat angles C4'-P-C4' energy: -33.067
flat angles P-C4'-P energy: -26.816
tors. eta vs tors. theta energy: -48.301
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: 2
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -546.259834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.259834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.647920 (E_RNA)
where:
Base-Base interactions energy: -385.634
where: short stacking energy: -153.150
Base-Backbone interact. energy: -0.000
local terms energy: -161.023912
where:
bonds (distance) C4'-P energy: -27.617
bonds (distance) P-C4' energy: -30.752
flat angles C4'-P-C4' energy: -34.598
flat angles P-C4'-P energy: -20.586
tors. eta vs tors. theta energy: -47.471
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -528.487588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.487588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.587380 (E_RNA)
where:
Base-Base interactions energy: -374.839
where: short stacking energy: -141.164
Base-Backbone interact. energy: -0.132
local terms energy: -153.616723
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -25.379
flat angles C4'-P-C4' energy: -29.347
flat angles P-C4'-P energy: -23.247
tors. eta vs tors. theta energy: -46.375
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -530.374592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.374592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.003033 (E_RNA)
where:
Base-Base interactions energy: -369.709
where: short stacking energy: -143.347
Base-Backbone interact. energy: -0.002
local terms energy: -161.291271
where:
bonds (distance) C4'-P energy: -27.513
bonds (distance) P-C4' energy: -28.719
flat angles C4'-P-C4' energy: -31.414
flat angles P-C4'-P energy: -27.104
tors. eta vs tors. theta energy: -46.542
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -522.546784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.546784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.967610 (E_RNA)
where:
Base-Base interactions energy: -368.843
where: short stacking energy: -140.124
Base-Backbone interact. energy: -0.001
local terms energy: -154.123552
where:
bonds (distance) C4'-P energy: -26.734
bonds (distance) P-C4' energy: -30.340
flat angles C4'-P-C4' energy: -27.858
flat angles P-C4'-P energy: -20.944
tors. eta vs tors. theta energy: -48.248
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: 3
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -509.612569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.612569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.907550 (E_RNA)
where:
Base-Base interactions energy: -363.423
where: short stacking energy: -142.231
Base-Backbone interact. energy: -0.171
local terms energy: -146.313528
where:
bonds (distance) C4'-P energy: -22.739
bonds (distance) P-C4' energy: -24.992
flat angles C4'-P-C4' energy: -30.186
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -44.726
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: 5
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -505.882698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.882698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.434154 (E_RNA)
where:
Base-Base interactions energy: -358.103
where: short stacking energy: -142.447
Base-Backbone interact. energy: -0.001
local terms energy: -148.683622
where:
bonds (distance) C4'-P energy: -21.435
bonds (distance) P-C4' energy: -26.668
flat angles C4'-P-C4' energy: -32.970
flat angles P-C4'-P energy: -21.389
tors. eta vs tors. theta energy: -46.222
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -482.678146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.678146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.689320 (E_RNA)
where:
Base-Base interactions energy: -342.181
where: short stacking energy: -127.031
Base-Backbone interact. energy: -0.001
local terms energy: -141.506513
where:
bonds (distance) C4'-P energy: -22.356
bonds (distance) P-C4' energy: -26.271
flat angles C4'-P-C4' energy: -30.361
flat angles P-C4'-P energy: -23.158
tors. eta vs tors. theta energy: -39.360
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -468.562467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.562467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.787836 (E_RNA)
where:
Base-Base interactions energy: -338.685
where: short stacking energy: -130.625
Base-Backbone interact. energy: -0.147
local terms energy: -130.955281
where:
bonds (distance) C4'-P energy: -24.686
bonds (distance) P-C4' energy: -22.177
flat angles C4'-P-C4' energy: -29.533
flat angles P-C4'-P energy: -13.442
tors. eta vs tors. theta energy: -41.116
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -480.458904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.458904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.350785 (E_RNA)
where:
Base-Base interactions energy: -341.312
where: short stacking energy: -129.037
Base-Backbone interact. energy: -0.021
local terms energy: -141.017191
where:
bonds (distance) C4'-P energy: -26.728
bonds (distance) P-C4' energy: -20.607
flat angles C4'-P-C4' energy: -27.709
flat angles P-C4'-P energy: -19.361
tors. eta vs tors. theta energy: -46.611
Dist. restrs. and SS energy: 1.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -552.864169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.864169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.928068 (E_RNA)
where:
Base-Base interactions energy: -388.244
where: short stacking energy: -153.170
Base-Backbone interact. energy: -0.000
local terms energy: -164.683998
where:
bonds (distance) C4'-P energy: -29.066
bonds (distance) P-C4' energy: -27.545
flat angles C4'-P-C4' energy: -34.138
flat angles P-C4'-P energy: -25.970
tors. eta vs tors. theta energy: -47.965
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: 1
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -532.970723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.970723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.308446 (E_RNA)
where:
Base-Base interactions energy: -376.293
where: short stacking energy: -143.943
Base-Backbone interact. energy: -0.000
local terms energy: -157.014703
where:
bonds (distance) C4'-P energy: -25.515
bonds (distance) P-C4' energy: -27.622
flat angles C4'-P-C4' energy: -32.683
flat angles P-C4'-P energy: -25.573
tors. eta vs tors. theta energy: -45.622
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -534.384349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.384349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.626241 (E_RNA)
where:
Base-Base interactions energy: -377.825
where: short stacking energy: -146.425
Base-Backbone interact. energy: -0.001
local terms energy: -156.800695
where:
bonds (distance) C4'-P energy: -27.949
bonds (distance) P-C4' energy: -23.309
flat angles C4'-P-C4' energy: -32.401
flat angles P-C4'-P energy: -25.117
tors. eta vs tors. theta energy: -48.025
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: 6
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -524.845207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.845207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.182256 (E_RNA)
where:
Base-Base interactions energy: -374.898
where: short stacking energy: -144.363
Base-Backbone interact. energy: -0.001
local terms energy: -150.457872
where:
bonds (distance) C4'-P energy: -26.645
bonds (distance) P-C4' energy: -23.021
flat angles C4'-P-C4' energy: -31.931
flat angles P-C4'-P energy: -22.590
tors. eta vs tors. theta energy: -46.272
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -514.857849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.857849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.034451 (E_RNA)
where:
Base-Base interactions energy: -366.788
where: short stacking energy: -144.668
Base-Backbone interact. energy: -0.006
local terms energy: -148.240212
where:
bonds (distance) C4'-P energy: -28.105
bonds (distance) P-C4' energy: -23.170
flat angles C4'-P-C4' energy: -27.337
flat angles P-C4'-P energy: -20.651
tors. eta vs tors. theta energy: -48.976
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: 5
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -506.166694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.166694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.334638 (E_RNA)
where:
Base-Base interactions energy: -361.949
where: short stacking energy: -138.521
Base-Backbone interact. energy: -0.064
local terms energy: -144.322235
where:
bonds (distance) C4'-P energy: -24.291
bonds (distance) P-C4' energy: -22.114
flat angles C4'-P-C4' energy: -32.612
flat angles P-C4'-P energy: -21.307
tors. eta vs tors. theta energy: -43.998
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -493.216503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.216503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.009577 (E_RNA)
where:
Base-Base interactions energy: -352.508
where: short stacking energy: -135.990
Base-Backbone interact. energy: -0.009
local terms energy: -141.492775
where:
bonds (distance) C4'-P energy: -29.341
bonds (distance) P-C4' energy: -24.529
flat angles C4'-P-C4' energy: -31.325
flat angles P-C4'-P energy: -14.474
tors. eta vs tors. theta energy: -41.824
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: 8, replica: 7
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -493.663284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.663284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.076423 (E_RNA)
where:
Base-Base interactions energy: -351.551
where: short stacking energy: -142.086
Base-Backbone interact. energy: -0.006
local terms energy: -142.519048
where:
bonds (distance) C4'-P energy: -25.425
bonds (distance) P-C4' energy: -20.372
flat angles C4'-P-C4' energy: -29.250
flat angles P-C4'-P energy: -22.541
tors. eta vs tors. theta energy: -44.931
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: 4
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -463.721138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.721138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.955403 (E_RNA)
where:
Base-Base interactions energy: -334.434
where: short stacking energy: -120.491
Base-Backbone interact. energy: -0.042
local terms energy: -129.479614
where:
bonds (distance) C4'-P energy: -27.036
bonds (distance) P-C4' energy: -22.505
flat angles C4'-P-C4' energy: -21.584
flat angles P-C4'-P energy: -16.583
tors. eta vs tors. theta energy: -41.772
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: 10, replica: 10
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -488.097832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.097832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.348378 (E_RNA)
where:
Base-Base interactions energy: -341.608
where: short stacking energy: -129.468
Base-Backbone interact. energy: 1.056
local terms energy: -147.796584
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -24.972
flat angles C4'-P-C4' energy: -29.088
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -44.595
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -546.960963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.960963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.315721 (E_RNA)
where:
Base-Base interactions energy: -387.460
where: short stacking energy: -149.591
Base-Backbone interact. energy: -0.157
local terms energy: -160.698906
where:
bonds (distance) C4'-P energy: -29.132
bonds (distance) P-C4' energy: -25.666
flat angles C4'-P-C4' energy: -33.570
flat angles P-C4'-P energy: -24.050
tors. eta vs tors. theta energy: -48.281
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: 2, replica: 1
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -542.962518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.962518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.200316 (E_RNA)
where:
Base-Base interactions energy: -380.276
where: short stacking energy: -150.014
Base-Backbone interact. energy: -0.008
local terms energy: -162.916609
where:
bonds (distance) C4'-P energy: -25.393
bonds (distance) P-C4' energy: -27.765
flat angles C4'-P-C4' energy: -32.058
flat angles P-C4'-P energy: -26.074
tors. eta vs tors. theta energy: -51.627
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -526.793040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.793040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.090977 (E_RNA)
where:
Base-Base interactions energy: -364.821
where: short stacking energy: -140.664
Base-Backbone interact. energy: -0.006
local terms energy: -162.263183
where:
bonds (distance) C4'-P energy: -33.318
bonds (distance) P-C4' energy: -26.286
flat angles C4'-P-C4' energy: -32.654
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -46.749
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: 2
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -523.077633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.077633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.101296 (E_RNA)
where:
Base-Base interactions energy: -374.904
where: short stacking energy: -147.342
Base-Backbone interact. energy: -0.002
local terms energy: -149.195428
where:
bonds (distance) C4'-P energy: -19.652
bonds (distance) P-C4' energy: -29.118
flat angles C4'-P-C4' energy: -27.659
flat angles P-C4'-P energy: -24.561
tors. eta vs tors. theta energy: -48.205
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -517.712294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.712294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.942066 (E_RNA)
where:
Base-Base interactions energy: -365.481
where: short stacking energy: -142.091
Base-Backbone interact. energy: -0.003
local terms energy: -152.457599
where:
bonds (distance) C4'-P energy: -26.930
bonds (distance) P-C4' energy: -26.425
flat angles C4'-P-C4' energy: -34.425
flat angles P-C4'-P energy: -16.951
tors. eta vs tors. theta energy: -47.727
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -509.618244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.618244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.503478 (E_RNA)
where:
Base-Base interactions energy: -369.021
where: short stacking energy: -144.747
Base-Backbone interact. energy: -0.058
local terms energy: -142.443726
where:
bonds (distance) C4'-P energy: -17.339
bonds (distance) P-C4' energy: -27.698
flat angles C4'-P-C4' energy: -29.246
flat angles P-C4'-P energy: -22.073
tors. eta vs tors. theta energy: -46.088
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -504.449667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.449667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.970682 (E_RNA)
where:
Base-Base interactions energy: -362.369
where: short stacking energy: -140.615
Base-Backbone interact. energy: -0.281
local terms energy: -142.321209
where:
bonds (distance) C4'-P energy: -22.857
bonds (distance) P-C4' energy: -24.551
flat angles C4'-P-C4' energy: -26.861
flat angles P-C4'-P energy: -24.453
tors. eta vs tors. theta energy: -43.599
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -475.874765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.874765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.546952 (E_RNA)
where:
Base-Base interactions energy: -339.329
where: short stacking energy: -121.860
Base-Backbone interact. energy: -0.003
local terms energy: -137.426297
where:
bonds (distance) C4'-P energy: -27.002
bonds (distance) P-C4' energy: -21.582
flat angles C4'-P-C4' energy: -29.432
flat angles P-C4'-P energy: -21.474
tors. eta vs tors. theta energy: -37.936
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -497.330395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.330395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.929180 (E_RNA)
where:
Base-Base interactions energy: -351.114
where: short stacking energy: -133.848
Base-Backbone interact. energy: -0.181
local terms energy: -146.634645
where:
bonds (distance) C4'-P energy: -28.487
bonds (distance) P-C4' energy: -33.588
flat angles C4'-P-C4' energy: -21.276
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -42.712
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: 4
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -463.767286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.767286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.133679 (E_RNA)
where:
Base-Base interactions energy: -329.282
where: short stacking energy: -129.581
Base-Backbone interact. energy: -0.400
local terms energy: -135.452339
where:
bonds (distance) C4'-P energy: -23.598
bonds (distance) P-C4' energy: -24.813
flat angles C4'-P-C4' energy: -24.698
flat angles P-C4'-P energy: -19.674
tors. eta vs tors. theta energy: -42.669
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -543.127877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.127877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.394998 (E_RNA)
where:
Base-Base interactions energy: -389.279
where: short stacking energy: -151.348
Base-Backbone interact. energy: -0.003
local terms energy: -154.113486
where:
bonds (distance) C4'-P energy: -31.434
bonds (distance) P-C4' energy: -28.575
flat angles C4'-P-C4' energy: -28.048
flat angles P-C4'-P energy: -22.314
tors. eta vs tors. theta energy: -43.743
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -529.211738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.211738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.810119 (E_RNA)
where:
Base-Base interactions energy: -381.766
where: short stacking energy: -141.234
Base-Backbone interact. energy: -0.055
local terms energy: -148.989218
where:
bonds (distance) C4'-P energy: -23.791
bonds (distance) P-C4' energy: -27.138
flat angles C4'-P-C4' energy: -31.479
flat angles P-C4'-P energy: -20.214
tors. eta vs tors. theta energy: -46.367
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -533.023657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.023657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.986617 (E_RNA)
where:
Base-Base interactions energy: -383.335
where: short stacking energy: -149.698
Base-Backbone interact. energy: -0.044
local terms energy: -150.608528
where:
bonds (distance) C4'-P energy: -25.242
bonds (distance) P-C4' energy: -26.916
flat angles C4'-P-C4' energy: -27.368
flat angles P-C4'-P energy: -22.037
tors. eta vs tors. theta energy: -49.046
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: 4, replica: 2
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -527.771173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.771173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.000652 (E_RNA)
where:
Base-Base interactions energy: -374.139
where: short stacking energy: -147.019
Base-Backbone interact. energy: -0.042
local terms energy: -154.057936
where:
bonds (distance) C4'-P energy: -25.610
bonds (distance) P-C4' energy: -28.438
flat angles C4'-P-C4' energy: -32.084
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -44.681
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -515.500173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.500173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.948624 (E_RNA)
where:
Base-Base interactions energy: -363.500
where: short stacking energy: -142.889
Base-Backbone interact. energy: -0.491
local terms energy: -151.957036
where:
bonds (distance) C4'-P energy: -27.643
bonds (distance) P-C4' energy: -23.839
flat angles C4'-P-C4' energy: -33.941
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -44.921
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -510.381900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.381900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.805742 (E_RNA)
where:
Base-Base interactions energy: -358.073
where: short stacking energy: -136.905
Base-Backbone interact. energy: -0.007
local terms energy: -152.893226
where:
bonds (distance) C4'-P energy: -30.287
bonds (distance) P-C4' energy: -27.817
flat angles C4'-P-C4' energy: -28.211
flat angles P-C4'-P energy: -20.030
tors. eta vs tors. theta energy: -46.548
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -506.725177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.725177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.914348 (E_RNA)
where:
Base-Base interactions energy: -352.138
where: short stacking energy: -130.813
Base-Backbone interact. energy: -0.408
local terms energy: -154.368973
where:
bonds (distance) C4'-P energy: -31.078
bonds (distance) P-C4' energy: -27.818
flat angles C4'-P-C4' energy: -29.335
flat angles P-C4'-P energy: -20.795
tors. eta vs tors. theta energy: -45.342
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: 8, replica: 3
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -488.510451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.510451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.135173 (E_RNA)
where:
Base-Base interactions energy: -354.295
where: short stacking energy: -140.013
Base-Backbone interact. energy: -0.094
local terms energy: -134.746264
where:
bonds (distance) C4'-P energy: -24.107
bonds (distance) P-C4' energy: -20.847
flat angles C4'-P-C4' energy: -23.759
flat angles P-C4'-P energy: -21.823
tors. eta vs tors. theta energy: -44.210
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -477.616842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.616842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.085569 (E_RNA)
where:
Base-Base interactions energy: -339.826
where: short stacking energy: -137.337
Base-Backbone interact. energy: -0.008
local terms energy: -138.593874
where:
bonds (distance) C4'-P energy: -27.171
bonds (distance) P-C4' energy: -18.056
flat angles C4'-P-C4' energy: -25.519
flat angles P-C4'-P energy: -20.874
tors. eta vs tors. theta energy: -46.975
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -463.600432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.600432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.371711 (E_RNA)
where:
Base-Base interactions energy: -335.241
where: short stacking energy: -125.654
Base-Backbone interact. energy: -0.600
local terms energy: -128.530586
where:
bonds (distance) C4'-P energy: -26.450
bonds (distance) P-C4' energy: -17.788
flat angles C4'-P-C4' energy: -21.411
flat angles P-C4'-P energy: -21.010
tors. eta vs tors. theta energy: -41.872
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -555.240957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.240957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.407049 (E_RNA)
where:
Base-Base interactions energy: -392.280
where: short stacking energy: -148.578
Base-Backbone interact. energy: -0.041
local terms energy: -163.085992
where:
bonds (distance) C4'-P energy: -23.634
bonds (distance) P-C4' energy: -32.875
flat angles C4'-P-C4' energy: -31.483
flat angles P-C4'-P energy: -26.347
tors. eta vs tors. theta energy: -48.747
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: 1
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -536.114592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.114592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.552049 (E_RNA)
where:
Base-Base interactions energy: -383.236
where: short stacking energy: -148.152
Base-Backbone interact. energy: -0.129
local terms energy: -153.187828
where:
bonds (distance) C4'-P energy: -26.615
bonds (distance) P-C4' energy: -24.965
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -22.567
tors. eta vs tors. theta energy: -46.283
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -529.881670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.881670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.072655 (E_RNA)
where:
Base-Base interactions energy: -367.110
where: short stacking energy: -149.074
Base-Backbone interact. energy: -0.600
local terms energy: -162.362227
where:
bonds (distance) C4'-P energy: -31.960
bonds (distance) P-C4' energy: -28.894
flat angles C4'-P-C4' energy: -33.149
flat angles P-C4'-P energy: -22.293
tors. eta vs tors. theta energy: -46.067
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -525.406457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.406457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.010373 (E_RNA)
where:
Base-Base interactions energy: -372.205
where: short stacking energy: -147.746
Base-Backbone interact. energy: -0.284
local terms energy: -153.521614
where:
bonds (distance) C4'-P energy: -25.476
bonds (distance) P-C4' energy: -28.863
flat angles C4'-P-C4' energy: -30.552
flat angles P-C4'-P energy: -20.685
tors. eta vs tors. theta energy: -47.945
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -511.681428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.681428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.782721 (E_RNA)
where:
Base-Base interactions energy: -357.832
where: short stacking energy: -138.292
Base-Backbone interact. energy: -0.696
local terms energy: -153.254289
where:
bonds (distance) C4'-P energy: -20.919
bonds (distance) P-C4' energy: -35.421
flat angles C4'-P-C4' energy: -30.858
flat angles P-C4'-P energy: -24.653
tors. eta vs tors. theta energy: -41.404
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: 6, replica: 5
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -509.820607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.820607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.274766 (E_RNA)
where:
Base-Base interactions energy: -357.617
where: short stacking energy: -137.000
Base-Backbone interact. energy: -0.241
local terms energy: -152.416404
where:
bonds (distance) C4'-P energy: -28.372
bonds (distance) P-C4' energy: -20.961
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -23.828
tors. eta vs tors. theta energy: -47.644
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: 3
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -488.768790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.768790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.416304 (E_RNA)
where:
Base-Base interactions energy: -350.165
where: short stacking energy: -128.890
Base-Backbone interact. energy: -0.003
local terms energy: -139.248162
where:
bonds (distance) C4'-P energy: -27.917
bonds (distance) P-C4' energy: -17.015
flat angles C4'-P-C4' energy: -30.146
flat angles P-C4'-P energy: -15.202
tors. eta vs tors. theta energy: -48.969
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -491.613043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.613043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.112867 (E_RNA)
where:
Base-Base interactions energy: -351.387
where: short stacking energy: -138.678
Base-Backbone interact. energy: -0.024
local terms energy: -140.713976
where:
bonds (distance) C4'-P energy: -13.685
bonds (distance) P-C4' energy: -23.922
flat angles C4'-P-C4' energy: -31.980
flat angles P-C4'-P energy: -24.345
tors. eta vs tors. theta energy: -46.781
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -504.936885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.936885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.298241 (E_RNA)
where:
Base-Base interactions energy: -354.961
where: short stacking energy: -140.430
Base-Backbone interact. energy: -0.635
local terms energy: -149.701435
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -28.446
flat angles C4'-P-C4' energy: -29.658
flat angles P-C4'-P energy: -21.972
tors. eta vs tors. theta energy: -45.522
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: 4
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -470.183647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.183647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.581046 (E_RNA)
where:
Base-Base interactions energy: -344.597
where: short stacking energy: -132.944
Base-Backbone interact. energy: -1.190
local terms energy: -124.794390
where:
bonds (distance) C4'-P energy: -16.258
bonds (distance) P-C4' energy: -20.619
flat angles C4'-P-C4' energy: -27.566
flat angles P-C4'-P energy: -18.280
tors. eta vs tors. theta energy: -42.072
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: 463
Temperature: 0.900000
Total energy: -543.402155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.402155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.543803 (E_RNA)
where:
Base-Base interactions energy: -388.385
where: short stacking energy: -157.162
Base-Backbone interact. energy: -0.178
local terms energy: -154.981609
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -26.496
flat angles C4'-P-C4' energy: -31.353
flat angles P-C4'-P energy: -22.067
tors. eta vs tors. theta energy: -48.625
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: 463
Temperature: 0.950000
Total energy: -547.068157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.068157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.518752 (E_RNA)
where:
Base-Base interactions energy: -384.114
where: short stacking energy: -145.620
Base-Backbone interact. energy: -0.004
local terms energy: -163.401290
where:
bonds (distance) C4'-P energy: -27.493
bonds (distance) P-C4' energy: -28.452
flat angles C4'-P-C4' energy: -32.428
flat angles P-C4'-P energy: -25.014
tors. eta vs tors. theta energy: -50.014
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: 3, replica: 1
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -533.981302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.981302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.170724 (E_RNA)
where:
Base-Base interactions energy: -373.006
where: short stacking energy: -144.968
Base-Backbone interact. energy: 1.805
local terms energy: -162.969622
where:
bonds (distance) C4'-P energy: -25.201
bonds (distance) P-C4' energy: -30.203
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -24.737
tors. eta vs tors. theta energy: -49.129
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: 7
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -515.382893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.382893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.352142 (E_RNA)
where:
Base-Base interactions energy: -368.250
where: short stacking energy: -143.138
Base-Backbone interact. energy: -0.020
local terms energy: -148.082624
where:
bonds (distance) C4'-P energy: -28.893
bonds (distance) P-C4' energy: -24.554
flat angles C4'-P-C4' energy: -29.891
flat angles P-C4'-P energy: -19.540
tors. eta vs tors. theta energy: -45.204
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -526.796972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.796972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.634562 (E_RNA)
where:
Base-Base interactions energy: -377.448
where: short stacking energy: -148.796
Base-Backbone interact. energy: -0.002
local terms energy: -150.777987
where:
bonds (distance) C4'-P energy: -26.073
bonds (distance) P-C4' energy: -25.754
flat angles C4'-P-C4' energy: -30.653
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -46.504
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -515.831684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.831684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.265249 (E_RNA)
where:
Base-Base interactions energy: -364.222
where: short stacking energy: -139.655
Base-Backbone interact. energy: -0.011
local terms energy: -152.186984
where:
bonds (distance) C4'-P energy: -29.775
bonds (distance) P-C4' energy: -24.623
flat angles C4'-P-C4' energy: -32.907
flat angles P-C4'-P energy: -23.465
tors. eta vs tors. theta energy: -41.417
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -504.719340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.719340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.295349 (E_RNA)
where:
Base-Base interactions energy: -357.233
where: short stacking energy: -137.878
Base-Backbone interact. energy: -0.418
local terms energy: -147.788835
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -27.351
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -42.802
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -499.679253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.679253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.071702 (E_RNA)
where:
Base-Base interactions energy: -355.942
where: short stacking energy: -129.297
Base-Backbone interact. energy: -0.039
local terms energy: -144.335214
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -25.698
flat angles C4'-P-C4' energy: -32.622
flat angles P-C4'-P energy: -16.432
tors. eta vs tors. theta energy: -45.015
Dist. restrs. and SS energy: 0.392 (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: 10
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -486.291117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.291117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.662526 (E_RNA)
where:
Base-Base interactions energy: -354.972
where: short stacking energy: -141.183
Base-Backbone interact. energy: -0.017
local terms energy: -132.510179
where:
bonds (distance) C4'-P energy: -17.922
bonds (distance) P-C4' energy: -22.961
flat angles C4'-P-C4' energy: -26.237
flat angles P-C4'-P energy: -21.809
tors. eta vs tors. theta energy: -43.580
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -473.543759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.543759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.106776 (E_RNA)
where:
Base-Base interactions energy: -334.583
where: short stacking energy: -124.070
Base-Backbone interact. energy: -0.058
local terms energy: -140.238357
where:
bonds (distance) C4'-P energy: -23.904
bonds (distance) P-C4' energy: -28.071
flat angles C4'-P-C4' energy: -21.290
flat angles P-C4'-P energy: -19.595
tors. eta vs tors. theta energy: -47.377
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -546.776226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.776226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.946582 (E_RNA)
where:
Base-Base interactions energy: -389.876
where: short stacking energy: -155.038
Base-Backbone interact. energy: -0.002
local terms energy: -157.716898
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -28.378
flat angles C4'-P-C4' energy: -30.607
flat angles P-C4'-P energy: -23.858
tors. eta vs tors. theta energy: -47.412
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -538.584083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.584083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.786194 (E_RNA)
where:
Base-Base interactions energy: -379.112
where: short stacking energy: -149.241
Base-Backbone interact. energy: -0.000
local terms energy: -159.674053
where:
bonds (distance) C4'-P energy: -24.914
bonds (distance) P-C4' energy: -28.173
flat angles C4'-P-C4' energy: -33.886
flat angles P-C4'-P energy: -24.282
tors. eta vs tors. theta energy: -48.419
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: 464
Temperature: 1.000000
Total energy: -536.495263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.495263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.913536 (E_RNA)
where:
Base-Base interactions energy: -380.685
where: short stacking energy: -148.710
Base-Backbone interact. energy: -0.052
local terms energy: -157.176596
where:
bonds (distance) C4'-P energy: -22.988
bonds (distance) P-C4' energy: -24.063
flat angles C4'-P-C4' energy: -33.614
flat angles P-C4'-P energy: -26.825
tors. eta vs tors. theta energy: -49.687
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -518.820326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.820326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.887629 (E_RNA)
where:
Base-Base interactions energy: -370.149
where: short stacking energy: -139.822
Base-Backbone interact. energy: -0.022
local terms energy: -148.716729
where:
bonds (distance) C4'-P energy: -25.993
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -46.241
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -531.120237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.120237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.286850 (E_RNA)
where:
Base-Base interactions energy: -373.949
where: short stacking energy: -143.181
Base-Backbone interact. energy: -0.002
local terms energy: -157.335428
where:
bonds (distance) C4'-P energy: -27.783
bonds (distance) P-C4' energy: -29.612
flat angles C4'-P-C4' energy: -28.394
flat angles P-C4'-P energy: -22.642
tors. eta vs tors. theta energy: -48.904
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: 6, replica: 3
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -512.863270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.863270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.255934 (E_RNA)
where:
Base-Base interactions energy: -366.922
where: short stacking energy: -148.078
Base-Backbone interact. energy: -0.167
local terms energy: -146.167314
where:
bonds (distance) C4'-P energy: -25.220
bonds (distance) P-C4' energy: -24.236
flat angles C4'-P-C4' energy: -29.023
flat angles P-C4'-P energy: -21.121
tors. eta vs tors. theta energy: -46.568
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: 5
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -512.744103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.744103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.374886 (E_RNA)
where:
Base-Base interactions energy: -366.595
where: short stacking energy: -142.270
Base-Backbone interact. energy: -0.587
local terms energy: -146.193042
where:
bonds (distance) C4'-P energy: -23.994
bonds (distance) P-C4' energy: -26.438
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -19.512
tors. eta vs tors. theta energy: -46.460
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: 8, replica: 8
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -505.790023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.790023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.381182 (E_RNA)
where:
Base-Base interactions energy: -360.016
where: short stacking energy: -141.323
Base-Backbone interact. energy: -0.006
local terms energy: -146.358468
where:
bonds (distance) C4'-P energy: -26.872
bonds (distance) P-C4' energy: -23.301
flat angles C4'-P-C4' energy: -28.697
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -44.909
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: 4
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -475.399279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.399279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.516829 (E_RNA)
where:
Base-Base interactions energy: -347.126
where: short stacking energy: -129.524
Base-Backbone interact. energy: -0.090
local terms energy: -129.301233
where:
bonds (distance) C4'-P energy: -15.795
bonds (distance) P-C4' energy: -23.521
flat angles C4'-P-C4' energy: -29.756
flat angles P-C4'-P energy: -18.743
tors. eta vs tors. theta energy: -41.486
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -465.103808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.103808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.714238 (E_RNA)
where:
Base-Base interactions energy: -331.245
where: short stacking energy: -133.754
Base-Backbone interact. energy: -0.002
local terms energy: -135.467699
where:
bonds (distance) C4'-P energy: -23.239
bonds (distance) P-C4' energy: -26.915
flat angles C4'-P-C4' energy: -27.769
flat angles P-C4'-P energy: -15.062
tors. eta vs tors. theta energy: -42.482
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -546.701637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.701637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.972748 (E_RNA)
where:
Base-Base interactions energy: -387.961
where: short stacking energy: -146.610
Base-Backbone interact. energy: -0.094
local terms energy: -158.917351
where:
bonds (distance) C4'-P energy: -25.955
bonds (distance) P-C4' energy: -32.394
flat angles C4'-P-C4' energy: -29.985
flat angles P-C4'-P energy: -20.110
tors. eta vs tors. theta energy: -50.474
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: 465
Temperature: 0.950000
Total energy: -543.938972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.938972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.474012 (E_RNA)
where:
Base-Base interactions energy: -377.705
where: short stacking energy: -146.754
Base-Backbone interact. energy: -0.014
local terms energy: -166.755815
where:
bonds (distance) C4'-P energy: -30.412
bonds (distance) P-C4' energy: -26.502
flat angles C4'-P-C4' energy: -34.409
flat angles P-C4'-P energy: -28.503
tors. eta vs tors. theta energy: -46.929
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: 3, replica: 1
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -531.521639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.521639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.038028 (E_RNA)
where:
Base-Base interactions energy: -376.038
where: short stacking energy: -146.646
Base-Backbone interact. energy: -0.032
local terms energy: -155.967888
where:
bonds (distance) C4'-P energy: -24.677
bonds (distance) P-C4' energy: -27.140
flat angles C4'-P-C4' energy: -30.869
flat angles P-C4'-P energy: -22.991
tors. eta vs tors. theta energy: -50.291
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: 4, replica: 6
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -520.534561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.534561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.099860 (E_RNA)
where:
Base-Base interactions energy: -370.132
where: short stacking energy: -145.246
Base-Backbone interact. energy: -0.051
local terms energy: -151.232547
where:
bonds (distance) C4'-P energy: -27.853
bonds (distance) P-C4' energy: -26.031
flat angles C4'-P-C4' energy: -29.424
flat angles P-C4'-P energy: -23.073
tors. eta vs tors. theta energy: -44.851
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -510.337779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.337779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.666695 (E_RNA)
where:
Base-Base interactions energy: -361.982
where: short stacking energy: -140.003
Base-Backbone interact. energy: -0.125
local terms energy: -148.560223
where:
bonds (distance) C4'-P energy: -24.918
bonds (distance) P-C4' energy: -28.487
flat angles C4'-P-C4' energy: -27.085
flat angles P-C4'-P energy: -20.309
tors. eta vs tors. theta energy: -47.761
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: 5
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -513.642095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.642095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.783879 (E_RNA)
where:
Base-Base interactions energy: -370.872
where: short stacking energy: -141.815
Base-Backbone interact. energy: -0.216
local terms energy: -142.695799
where:
bonds (distance) C4'-P energy: -23.114
bonds (distance) P-C4' energy: -32.456
flat angles C4'-P-C4' energy: -24.693
flat angles P-C4'-P energy: -15.820
tors. eta vs tors. theta energy: -46.612
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: 3
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -510.104689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.104689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.380838 (E_RNA)
where:
Base-Base interactions energy: -374.551
where: short stacking energy: -143.782
Base-Backbone interact. energy: -0.172
local terms energy: -136.583375
where:
bonds (distance) C4'-P energy: -22.169
bonds (distance) P-C4' energy: -17.856
flat angles C4'-P-C4' energy: -30.687
flat angles P-C4'-P energy: -19.876
tors. eta vs tors. theta energy: -45.995
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -486.148023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.148023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.196571 (E_RNA)
where:
Base-Base interactions energy: -353.739
where: short stacking energy: -140.077
Base-Backbone interact. energy: -0.001
local terms energy: -134.456561
where:
bonds (distance) C4'-P energy: -20.580
bonds (distance) P-C4' energy: -19.250
flat angles C4'-P-C4' energy: -28.776
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -46.607
Dist. restrs. and SS energy: 2.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -493.033926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.033926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.353889 (E_RNA)
where:
Base-Base interactions energy: -345.619
where: short stacking energy: -132.905
Base-Backbone interact. energy: -0.097
local terms energy: -152.088239
where:
bonds (distance) C4'-P energy: -30.453
bonds (distance) P-C4' energy: -27.340
flat angles C4'-P-C4' energy: -28.230
flat angles P-C4'-P energy: -20.700
tors. eta vs tors. theta energy: -45.365
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.450 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -482.232254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.232254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.472418 (E_RNA)
where:
Base-Base interactions energy: -344.915
where: short stacking energy: -125.383
Base-Backbone interact. energy: -0.036
local terms energy: -137.521301
where:
bonds (distance) C4'-P energy: -20.086
bonds (distance) P-C4' energy: -26.760
flat angles C4'-P-C4' energy: -30.000
flat angles P-C4'-P energy: -18.395
tors. eta vs tors. theta energy: -42.281
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: 1, replica: 2
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -551.536153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.536153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.002583 (E_RNA)
where:
Base-Base interactions energy: -393.849
where: short stacking energy: -155.042
Base-Backbone interact. energy: -0.041
local terms energy: -158.112418
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -33.390
flat angles C4'-P-C4' energy: -28.884
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -49.842
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: 2, replica: 9
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -548.092972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.092972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.193701 (E_RNA)
where:
Base-Base interactions energy: -378.895
where: short stacking energy: -146.113
Base-Backbone interact. energy: -0.003
local terms energy: -169.295099
where:
bonds (distance) C4'-P energy: -25.631
bonds (distance) P-C4' energy: -32.126
flat angles C4'-P-C4' energy: -33.650
flat angles P-C4'-P energy: -26.576
tors. eta vs tors. theta energy: -51.312
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: 6
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -528.802286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.802286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.019649 (E_RNA)
where:
Base-Base interactions energy: -364.918
where: short stacking energy: -140.223
Base-Backbone interact. energy: -0.003
local terms energy: -164.098963
where:
bonds (distance) C4'-P energy: -28.140
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -33.451
flat angles P-C4'-P energy: -24.895
tors. eta vs tors. theta energy: -47.820
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: 466
Temperature: 1.050000
Total energy: -525.472080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.472080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.628217 (E_RNA)
where:
Base-Base interactions energy: -377.831
where: short stacking energy: -148.454
Base-Backbone interact. energy: -0.011
local terms energy: -147.785686
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -24.205
flat angles C4'-P-C4' energy: -32.082
flat angles P-C4'-P energy: -21.743
tors. eta vs tors. theta energy: -45.819
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: 7
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -516.209626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.209626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.541302 (E_RNA)
where:
Base-Base interactions energy: -363.501
where: short stacking energy: -143.503
Base-Backbone interact. energy: -0.043
local terms energy: -152.997684
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -27.084
flat angles C4'-P-C4' energy: -26.525
flat angles P-C4'-P energy: -21.745
tors. eta vs tors. theta energy: -48.961
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: 466
Temperature: 1.150000
Total energy: -510.357393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.357393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.768808 (E_RNA)
where:
Base-Base interactions energy: -367.680
where: short stacking energy: -142.520
Base-Backbone interact. energy: -0.002
local terms energy: -143.924863
where:
bonds (distance) C4'-P energy: -15.599
bonds (distance) P-C4' energy: -25.519
flat angles C4'-P-C4' energy: -31.602
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -46.083
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -499.706360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.706360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.083679 (E_RNA)
where:
Base-Base interactions energy: -368.736
where: short stacking energy: -144.816
Base-Backbone interact. energy: -0.002
local terms energy: -132.097531
where:
bonds (distance) C4'-P energy: -15.171
bonds (distance) P-C4' energy: -30.679
flat angles C4'-P-C4' energy: -23.647
flat angles P-C4'-P energy: -17.224
tors. eta vs tors. theta energy: -45.377
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -516.997157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.997157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.170265 (E_RNA)
where:
Base-Base interactions energy: -364.025
where: short stacking energy: -139.903
Base-Backbone interact. energy: -0.620
local terms energy: -153.524720
where:
bonds (distance) C4'-P energy: -23.138
bonds (distance) P-C4' energy: -32.378
flat angles C4'-P-C4' energy: -30.380
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -44.046
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -488.815527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.815527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.115844 (E_RNA)
where:
Base-Base interactions energy: -340.102
where: short stacking energy: -130.568
Base-Backbone interact. energy: -0.045
local terms energy: -151.599711
where:
bonds (distance) C4'-P energy: -28.367
bonds (distance) P-C4' energy: -22.929
flat angles C4'-P-C4' energy: -32.020
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -43.813
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.631 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -469.395308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.395308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.835940 (E_RNA)
where:
Base-Base interactions energy: -349.633
where: short stacking energy: -133.576
Base-Backbone interact. energy: -0.205
local terms energy: -122.049097
where:
bonds (distance) C4'-P energy: -21.503
bonds (distance) P-C4' energy: -14.812
flat angles C4'-P-C4' energy: -25.739
flat angles P-C4'-P energy: -17.443
tors. eta vs tors. theta energy: -42.552
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -541.855095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.855095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.142272 (E_RNA)
where:
Base-Base interactions energy: -390.909
where: short stacking energy: -142.458
Base-Backbone interact. energy: -0.004
local terms energy: -151.228653
where:
bonds (distance) C4'-P energy: -27.945
bonds (distance) P-C4' energy: -29.334
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -16.513
tors. eta vs tors. theta energy: -45.982
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -536.882495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.882495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.266519 (E_RNA)
where:
Base-Base interactions energy: -377.035
where: short stacking energy: -144.360
Base-Backbone interact. energy: -0.003
local terms energy: -160.229177
where:
bonds (distance) C4'-P energy: -20.476
bonds (distance) P-C4' energy: -32.260
flat angles C4'-P-C4' energy: -32.093
flat angles P-C4'-P energy: -25.636
tors. eta vs tors. theta energy: -49.765
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: 6
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -537.600794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.600794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.537094 (E_RNA)
where:
Base-Base interactions energy: -375.939
where: short stacking energy: -140.861
Base-Backbone interact. energy: 0.045
local terms energy: -162.642674
where:
bonds (distance) C4'-P energy: -27.402
bonds (distance) P-C4' energy: -31.620
flat angles C4'-P-C4' energy: -33.025
flat angles P-C4'-P energy: -20.802
tors. eta vs tors. theta energy: -49.793
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -536.214363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.214363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.271793 (E_RNA)
where:
Base-Base interactions energy: -383.113
where: short stacking energy: -146.950
Base-Backbone interact. energy: -0.681
local terms energy: -152.478029
where:
bonds (distance) C4'-P energy: -22.971
bonds (distance) P-C4' energy: -30.576
flat angles C4'-P-C4' energy: -31.055
flat angles P-C4'-P energy: -22.517
tors. eta vs tors. theta energy: -45.360
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -517.188026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.188026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.785900 (E_RNA)
where:
Base-Base interactions energy: -364.015
where: short stacking energy: -140.306
Base-Backbone interact. energy: 0.562
local terms energy: -154.332172
where:
bonds (distance) C4'-P energy: -33.595
bonds (distance) P-C4' energy: -21.802
flat angles C4'-P-C4' energy: -31.333
flat angles P-C4'-P energy: -22.376
tors. eta vs tors. theta energy: -45.226
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -506.807956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.807956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.046066 (E_RNA)
where:
Base-Base interactions energy: -369.113
where: short stacking energy: -145.722
Base-Backbone interact. energy: -0.002
local terms energy: -139.170178
where:
bonds (distance) C4'-P energy: -18.095
bonds (distance) P-C4' energy: -24.405
flat angles C4'-P-C4' energy: -29.490
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -46.441
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -495.431363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.431363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.025401 (E_RNA)
where:
Base-Base interactions energy: -356.593
where: short stacking energy: -137.372
Base-Backbone interact. energy: -0.153
local terms energy: -139.497531
where:
bonds (distance) C4'-P energy: -21.559
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -29.768
flat angles P-C4'-P energy: -18.953
tors. eta vs tors. theta energy: -45.331
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -488.333534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.333534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.704140 (E_RNA)
where:
Base-Base interactions energy: -354.643
where: short stacking energy: -126.013
Base-Backbone interact. energy: -0.003
local terms energy: -135.572071
where:
bonds (distance) C4'-P energy: -23.768
bonds (distance) P-C4' energy: -18.128
flat angles C4'-P-C4' energy: -27.965
flat angles P-C4'-P energy: -18.460
tors. eta vs tors. theta energy: -47.251
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -481.884277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.884277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.071362 (E_RNA)
where:
Base-Base interactions energy: -347.798
where: short stacking energy: -139.134
Base-Backbone interact. energy: -0.001
local terms energy: -136.979974
where:
bonds (distance) C4'-P energy: -25.126
bonds (distance) P-C4' energy: -21.384
flat angles C4'-P-C4' energy: -27.079
flat angles P-C4'-P energy: -18.794
tors. eta vs tors. theta energy: -44.598
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -481.310817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.310817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.646119 (E_RNA)
where:
Base-Base interactions energy: -344.969
where: short stacking energy: -137.720
Base-Backbone interact. energy: -0.001
local terms energy: -136.675769
where:
bonds (distance) C4'-P energy: -19.708
bonds (distance) P-C4' energy: -26.652
flat angles C4'-P-C4' energy: -29.494
flat angles P-C4'-P energy: -12.464
tors. eta vs tors. theta energy: -48.359
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -544.914648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.914648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.389045 (E_RNA)
where:
Base-Base interactions energy: -381.465
where: short stacking energy: -154.068
Base-Backbone interact. energy: -0.006
local terms energy: -163.918182
where:
bonds (distance) C4'-P energy: -26.225
bonds (distance) P-C4' energy: -31.858
flat angles C4'-P-C4' energy: -31.882
flat angles P-C4'-P energy: -24.711
tors. eta vs tors. theta energy: -49.242
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: 2, replica: 2
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -535.828219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.828219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.921189 (E_RNA)
where:
Base-Base interactions energy: -381.046
where: short stacking energy: -145.432
Base-Backbone interact. energy: -0.337
local terms energy: -154.538134
where:
bonds (distance) C4'-P energy: -27.832
bonds (distance) P-C4' energy: -27.209
flat angles C4'-P-C4' energy: -30.178
flat angles P-C4'-P energy: -20.328
tors. eta vs tors. theta energy: -48.991
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: 6
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -529.214919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.214919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.472756 (E_RNA)
where:
Base-Base interactions energy: -374.559
where: short stacking energy: -145.925
Base-Backbone interact. energy: -0.026
local terms energy: -154.888057
where:
bonds (distance) C4'-P energy: -26.856
bonds (distance) P-C4' energy: -31.050
flat angles C4'-P-C4' energy: -24.370
flat angles P-C4'-P energy: -25.343
tors. eta vs tors. theta energy: -47.269
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: 7
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -514.476522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.476522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.657880 (E_RNA)
where:
Base-Base interactions energy: -371.786
where: short stacking energy: -145.443
Base-Backbone interact. energy: -0.002
local terms energy: -142.995415
where:
bonds (distance) C4'-P energy: -22.533
bonds (distance) P-C4' energy: -24.645
flat angles C4'-P-C4' energy: -25.680
flat angles P-C4'-P energy: -23.804
tors. eta vs tors. theta energy: -46.334
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -535.142714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.142714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.307028 (E_RNA)
where:
Base-Base interactions energy: -373.305
where: short stacking energy: -147.520
Base-Backbone interact. energy: -0.004
local terms energy: -161.997834
where:
bonds (distance) C4'-P energy: -29.789
bonds (distance) P-C4' energy: -29.110
flat angles C4'-P-C4' energy: -32.722
flat angles P-C4'-P energy: -22.433
tors. eta vs tors. theta energy: -47.943
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: 6, replica: 3
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -497.061879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.061879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.547801 (E_RNA)
where:
Base-Base interactions energy: -360.744
where: short stacking energy: -143.247
Base-Backbone interact. energy: -0.002
local terms energy: -136.802018
where:
bonds (distance) C4'-P energy: -15.579
bonds (distance) P-C4' energy: -28.044
flat angles C4'-P-C4' energy: -27.334
flat angles P-C4'-P energy: -21.832
tors. eta vs tors. theta energy: -44.013
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: 7, replica: 4
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -504.014096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.014096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.590129 (E_RNA)
where:
Base-Base interactions energy: -369.795
where: short stacking energy: -149.264
Base-Backbone interact. energy: -0.005
local terms energy: -134.790315
where:
bonds (distance) C4'-P energy: -26.972
bonds (distance) P-C4' energy: -16.375
flat angles C4'-P-C4' energy: -28.715
flat angles P-C4'-P energy: -18.307
tors. eta vs tors. theta energy: -44.421
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: 8, replica: 5
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -486.706973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.706973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.625562 (E_RNA)
where:
Base-Base interactions energy: -339.590
where: short stacking energy: -126.320
Base-Backbone interact. energy: -0.029
local terms energy: -148.112437
where:
bonds (distance) C4'-P energy: -25.419
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -30.522
flat angles P-C4'-P energy: -20.473
tors. eta vs tors. theta energy: -42.711
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -486.162504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.162504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.232906 (E_RNA)
where:
Base-Base interactions energy: -350.908
where: short stacking energy: -137.127
Base-Backbone interact. energy: -0.010
local terms energy: -136.810044
where:
bonds (distance) C4'-P energy: -22.282
bonds (distance) P-C4' energy: -29.507
flat angles C4'-P-C4' energy: -27.835
flat angles P-C4'-P energy: -12.388
tors. eta vs tors. theta energy: -44.798
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -471.234152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.234152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.278325 (E_RNA)
where:
Base-Base interactions energy: -348.321
where: short stacking energy: -133.020
Base-Backbone interact. energy: -0.044
local terms energy: -123.913791
where:
bonds (distance) C4'-P energy: -17.057
bonds (distance) P-C4' energy: -18.984
flat angles C4'-P-C4' energy: -27.124
flat angles P-C4'-P energy: -17.404
tors. eta vs tors. theta energy: -43.346
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -551.727909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.727909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.028437 (E_RNA)
where:
Base-Base interactions energy: -381.896
where: short stacking energy: -151.073
Base-Backbone interact. energy: -0.001
local terms energy: -170.131206
where:
bonds (distance) C4'-P energy: -27.589
bonds (distance) P-C4' energy: -30.608
flat angles C4'-P-C4' energy: -34.238
flat angles P-C4'-P energy: -27.634
tors. eta vs tors. theta energy: -50.062
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: 2, replica: 6
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -540.858544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.858544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.710527 (E_RNA)
where:
Base-Base interactions energy: -385.804
where: short stacking energy: -143.513
Base-Backbone interact. energy: 0.258
local terms energy: -156.164986
where:
bonds (distance) C4'-P energy: -26.902
bonds (distance) P-C4' energy: -32.425
flat angles C4'-P-C4' energy: -28.233
flat angles P-C4'-P energy: -19.565
tors. eta vs tors. theta energy: -49.039
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -539.295764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.295764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.498460 (E_RNA)
where:
Base-Base interactions energy: -386.110
where: short stacking energy: -150.341
Base-Backbone interact. energy: -0.407
local terms energy: -152.982314
where:
bonds (distance) C4'-P energy: -23.172
bonds (distance) P-C4' energy: -26.207
flat angles C4'-P-C4' energy: -31.279
flat angles P-C4'-P energy: -23.799
tors. eta vs tors. theta energy: -48.526
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: 7
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -520.160467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.160467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.391647 (E_RNA)
where:
Base-Base interactions energy: -369.656
where: short stacking energy: -145.738
Base-Backbone interact. energy: -0.467
local terms energy: -150.268475
where:
bonds (distance) C4'-P energy: -25.627
bonds (distance) P-C4' energy: -29.128
flat angles C4'-P-C4' energy: -28.285
flat angles P-C4'-P energy: -20.207
tors. eta vs tors. theta energy: -47.022
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -517.982382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.982382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.340770 (E_RNA)
where:
Base-Base interactions energy: -372.524
where: short stacking energy: -152.520
Base-Backbone interact. energy: -0.019
local terms energy: -145.798321
where:
bonds (distance) C4'-P energy: -18.613
bonds (distance) P-C4' energy: -29.044
flat angles C4'-P-C4' energy: -27.505
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -47.174
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -518.695748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.695748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.944353 (E_RNA)
where:
Base-Base interactions energy: -362.730
where: short stacking energy: -149.090
Base-Backbone interact. energy: -0.603
local terms energy: -155.611118
where:
bonds (distance) C4'-P energy: -29.161
bonds (distance) P-C4' energy: -28.716
flat angles C4'-P-C4' energy: -26.802
flat angles P-C4'-P energy: -23.372
tors. eta vs tors. theta energy: -47.561
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: 3
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -503.759031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.759031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.832778 (E_RNA)
where:
Base-Base interactions energy: -353.649
where: short stacking energy: -139.971
Base-Backbone interact. energy: -0.190
local terms energy: -149.994040
where:
bonds (distance) C4'-P energy: -24.897
bonds (distance) P-C4' energy: -31.206
flat angles C4'-P-C4' energy: -26.249
flat angles P-C4'-P energy: -21.447
tors. eta vs tors. theta energy: -46.195
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: 8, replica: 8
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -494.036163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.036163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.606324 (E_RNA)
where:
Base-Base interactions energy: -354.852
where: short stacking energy: -131.873
Base-Backbone interact. energy: -0.031
local terms energy: -139.734272
where:
bonds (distance) C4'-P energy: -21.627
bonds (distance) P-C4' energy: -29.163
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -15.272
tors. eta vs tors. theta energy: -44.304
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -488.978763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.978763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.054008 (E_RNA)
where:
Base-Base interactions energy: -351.001
where: short stacking energy: -126.311
Base-Backbone interact. energy: -0.001
local terms energy: -138.051915
where:
bonds (distance) C4'-P energy: -20.123
bonds (distance) P-C4' energy: -22.554
flat angles C4'-P-C4' energy: -27.896
flat angles P-C4'-P energy: -21.978
tors. eta vs tors. theta energy: -45.501
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: 10
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -471.665444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.665444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.066570 (E_RNA)
where:
Base-Base interactions energy: -341.224
where: short stacking energy: -131.099
Base-Backbone interact. energy: 5.768
local terms energy: -137.610652
where:
bonds (distance) C4'-P energy: -22.852
bonds (distance) P-C4' energy: -26.266
flat angles C4'-P-C4' energy: -23.634
flat angles P-C4'-P energy: -17.114
tors. eta vs tors. theta energy: -47.745
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -549.918941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.918941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.164340 (E_RNA)
where:
Base-Base interactions energy: -389.227
where: short stacking energy: -154.738
Base-Backbone interact. energy: -0.001
local terms energy: -160.936505
where:
bonds (distance) C4'-P energy: -25.133
bonds (distance) P-C4' energy: -29.086
flat angles C4'-P-C4' energy: -33.572
flat angles P-C4'-P energy: -24.078
tors. eta vs tors. theta energy: -49.068
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -536.140532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.140532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.127993 (E_RNA)
where:
Base-Base interactions energy: -380.984
where: short stacking energy: -147.251
Base-Backbone interact. energy: -0.075
local terms energy: -157.400568
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -30.291
flat angles C4'-P-C4' energy: -31.789
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -46.941
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -524.486753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.486753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.620283 (E_RNA)
where:
Base-Base interactions energy: -372.778
where: short stacking energy: -149.441
Base-Backbone interact. energy: -0.007
local terms energy: -152.858627
where:
bonds (distance) C4'-P energy: -24.575
bonds (distance) P-C4' energy: -25.908
flat angles C4'-P-C4' energy: -29.999
flat angles P-C4'-P energy: -25.239
tors. eta vs tors. theta energy: -47.138
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -532.390465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.390465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.606758 (E_RNA)
where:
Base-Base interactions energy: -373.407
where: short stacking energy: -146.262
Base-Backbone interact. energy: -0.000
local terms energy: -159.199156
where:
bonds (distance) C4'-P energy: -27.971
bonds (distance) P-C4' energy: -29.490
flat angles C4'-P-C4' energy: -29.349
flat angles P-C4'-P energy: -27.003
tors. eta vs tors. theta energy: -45.386
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: 1
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -520.853038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.853038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.248887 (E_RNA)
where:
Base-Base interactions energy: -371.584
where: short stacking energy: -144.535
Base-Backbone interact. energy: -0.002
local terms energy: -149.663670
where:
bonds (distance) C4'-P energy: -24.323
bonds (distance) P-C4' energy: -23.888
flat angles C4'-P-C4' energy: -33.903
flat angles P-C4'-P energy: -20.547
tors. eta vs tors. theta energy: -47.003
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: 6, replica: 4
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -495.395445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.395445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.821036 (E_RNA)
where:
Base-Base interactions energy: -358.747
where: short stacking energy: -136.918
Base-Backbone interact. energy: -0.039
local terms energy: -137.034437
where:
bonds (distance) C4'-P energy: -23.510
bonds (distance) P-C4' energy: -26.265
flat angles C4'-P-C4' energy: -28.409
flat angles P-C4'-P energy: -18.149
tors. eta vs tors. theta energy: -40.702
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -504.617869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.617869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.859969 (E_RNA)
where:
Base-Base interactions energy: -370.889
where: short stacking energy: -134.770
Base-Backbone interact. energy: -0.008
local terms energy: -134.794583
where:
bonds (distance) C4'-P energy: -23.113
bonds (distance) P-C4' energy: -17.926
flat angles C4'-P-C4' energy: -28.143
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -46.552
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -487.938864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.938864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.137498 (E_RNA)
where:
Base-Base interactions energy: -357.932
where: short stacking energy: -137.090
Base-Backbone interact. energy: -0.005
local terms energy: -130.292410
where:
bonds (distance) C4'-P energy: -19.293
bonds (distance) P-C4' energy: -24.955
flat angles C4'-P-C4' energy: -19.384
flat angles P-C4'-P energy: -25.086
tors. eta vs tors. theta energy: -41.574
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -465.292157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.292157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.968000 (E_RNA)
where:
Base-Base interactions energy: -326.591
where: short stacking energy: -123.027
Base-Backbone interact. energy: 2.966
local terms energy: -142.342818
where:
bonds (distance) C4'-P energy: -22.541
bonds (distance) P-C4' energy: -23.944
flat angles C4'-P-C4' energy: -27.942
flat angles P-C4'-P energy: -20.612
tors. eta vs tors. theta energy: -47.304
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: 10, replica: 5
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -467.169641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.169641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.767822 (E_RNA)
where:
Base-Base interactions energy: -344.207
where: short stacking energy: -138.661
Base-Backbone interact. energy: -0.051
local terms energy: -124.243800
where:
bonds (distance) C4'-P energy: -25.357
bonds (distance) P-C4' energy: -13.429
flat angles C4'-P-C4' energy: -29.899
flat angles P-C4'-P energy: -10.182
tors. eta vs tors. theta energy: -45.376
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -545.188584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.188584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.613590 (E_RNA)
where:
Base-Base interactions energy: -384.956
where: short stacking energy: -151.997
Base-Backbone interact. energy: -0.007
local terms energy: -160.650905
where:
bonds (distance) C4'-P energy: -26.979
bonds (distance) P-C4' energy: -26.304
flat angles C4'-P-C4' energy: -33.399
flat angles P-C4'-P energy: -26.805
tors. eta vs tors. theta energy: -47.164
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: 2, replica: 6
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -530.980357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.980357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.997233 (E_RNA)
where:
Base-Base interactions energy: -375.244
where: short stacking energy: -149.118
Base-Backbone interact. energy: -0.002
local terms energy: -156.750824
where:
bonds (distance) C4'-P energy: -23.675
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -30.846
flat angles P-C4'-P energy: -21.797
tors. eta vs tors. theta energy: -50.110
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: 3, replica: 7
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -528.782604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.782604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.958319 (E_RNA)
where:
Base-Base interactions energy: -372.589
where: short stacking energy: -147.411
Base-Backbone interact. energy: -0.224
local terms energy: -156.145670
where:
bonds (distance) C4'-P energy: -21.817
bonds (distance) P-C4' energy: -26.696
flat angles C4'-P-C4' energy: -33.402
flat angles P-C4'-P energy: -24.648
tors. eta vs tors. theta energy: -49.582
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -526.335667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.335667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.457753 (E_RNA)
where:
Base-Base interactions energy: -369.480
where: short stacking energy: -139.155
Base-Backbone interact. energy: -0.003
local terms energy: -156.974915
where:
bonds (distance) C4'-P energy: -26.605
bonds (distance) P-C4' energy: -29.845
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -46.581
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: 2
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -515.502209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.502209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.775562 (E_RNA)
where:
Base-Base interactions energy: -371.524
where: short stacking energy: -147.213
Base-Backbone interact. energy: -0.028
local terms energy: -144.223618
where:
bonds (distance) C4'-P energy: -23.761
bonds (distance) P-C4' energy: -25.198
flat angles C4'-P-C4' energy: -28.690
flat angles P-C4'-P energy: -21.409
tors. eta vs tors. theta energy: -45.166
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -510.349475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.349475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.091724 (E_RNA)
where:
Base-Base interactions energy: -372.736
where: short stacking energy: -148.401
Base-Backbone interact. energy: 0.491
local terms energy: -138.846874
where:
bonds (distance) C4'-P energy: -20.853
bonds (distance) P-C4' energy: -22.577
flat angles C4'-P-C4' energy: -27.581
flat angles P-C4'-P energy: -19.863
tors. eta vs tors. theta energy: -47.972
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -483.590879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.590879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.056285 (E_RNA)
where:
Base-Base interactions energy: -352.827
where: short stacking energy: -133.449
Base-Backbone interact. energy: -0.091
local terms energy: -131.138519
where:
bonds (distance) C4'-P energy: -24.903
bonds (distance) P-C4' energy: -26.861
flat angles C4'-P-C4' energy: -25.008
flat angles P-C4'-P energy: -12.116
tors. eta vs tors. theta energy: -42.250
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: 10
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -474.654834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.654834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.281667 (E_RNA)
where:
Base-Base interactions energy: -345.066
where: short stacking energy: -129.037
Base-Backbone interact. energy: 3.609
local terms energy: -133.825002
where:
bonds (distance) C4'-P energy: -23.332
bonds (distance) P-C4' energy: -21.511
flat angles C4'-P-C4' energy: -23.941
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -42.901
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: 3
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -487.492589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.492589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.709587 (E_RNA)
where:
Base-Base interactions energy: -345.587
where: short stacking energy: -130.929
Base-Backbone interact. energy: -0.585
local terms energy: -141.537359
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -29.506
flat angles C4'-P-C4' energy: -24.687
flat angles P-C4'-P energy: -18.372
tors. eta vs tors. theta energy: -41.127
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -468.361715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.361715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.771402 (E_RNA)
where:
Base-Base interactions energy: -355.577
where: short stacking energy: -134.490
Base-Backbone interact. energy: -0.068
local terms energy: -113.126449
where:
bonds (distance) C4'-P energy: -10.384
bonds (distance) P-C4' energy: -21.496
flat angles C4'-P-C4' energy: -23.328
flat angles P-C4'-P energy: -11.434
tors. eta vs tors. theta energy: -46.486
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: 9
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -551.577070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.577070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.779732 (E_RNA)
where:
Base-Base interactions energy: -390.117
where: short stacking energy: -158.408
Base-Backbone interact. energy: -0.021
local terms energy: -161.642266
where:
bonds (distance) C4'-P energy: -27.410
bonds (distance) P-C4' energy: -26.540
flat angles C4'-P-C4' energy: -32.392
flat angles P-C4'-P energy: -25.001
tors. eta vs tors. theta energy: -50.299
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: 6
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -538.252458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.252458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.735083 (E_RNA)
where:
Base-Base interactions energy: -391.659
where: short stacking energy: -154.873
Base-Backbone interact. energy: -0.000
local terms energy: -147.075735
where:
bonds (distance) C4'-P energy: -23.802
bonds (distance) P-C4' energy: -21.234
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -21.705
tors. eta vs tors. theta energy: -48.372
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: 3, replica: 1
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -538.036497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.036497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.168462 (E_RNA)
where:
Base-Base interactions energy: -377.572
where: short stacking energy: -146.795
Base-Backbone interact. energy: 0.487
local terms energy: -161.084041
where:
bonds (distance) C4'-P energy: -26.135
bonds (distance) P-C4' energy: -31.441
flat angles C4'-P-C4' energy: -31.311
flat angles P-C4'-P energy: -25.237
tors. eta vs tors. theta energy: -46.960
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: 7
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -524.083951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.083951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.421541 (E_RNA)
where:
Base-Base interactions energy: -373.553
where: short stacking energy: -150.269
Base-Backbone interact. energy: -0.282
local terms energy: -150.586619
where:
bonds (distance) C4'-P energy: -21.134
bonds (distance) P-C4' energy: -28.028
flat angles C4'-P-C4' energy: -31.129
flat angles P-C4'-P energy: -21.578
tors. eta vs tors. theta energy: -48.717
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -523.941617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.941617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.878171 (E_RNA)
where:
Base-Base interactions energy: -368.200
where: short stacking energy: -144.127
Base-Backbone interact. energy: -0.021
local terms energy: -156.658102
where:
bonds (distance) C4'-P energy: -32.026
bonds (distance) P-C4' energy: -27.409
flat angles C4'-P-C4' energy: -27.770
flat angles P-C4'-P energy: -21.734
tors. eta vs tors. theta energy: -47.719
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -514.668491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.668491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.856029 (E_RNA)
where:
Base-Base interactions energy: -371.208
where: short stacking energy: -143.069
Base-Backbone interact. energy: -0.007
local terms energy: -143.641249
where:
bonds (distance) C4'-P energy: -18.630
bonds (distance) P-C4' energy: -25.356
flat angles C4'-P-C4' energy: -30.821
flat angles P-C4'-P energy: -21.299
tors. eta vs tors. theta energy: -47.535
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: 10
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -494.363845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.363845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.109021 (E_RNA)
where:
Base-Base interactions energy: -360.676
where: short stacking energy: -135.186
Base-Backbone interact. energy: -0.207
local terms energy: -135.331822
where:
bonds (distance) C4'-P energy: -19.574
bonds (distance) P-C4' energy: -18.188
flat angles C4'-P-C4' energy: -33.492
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -42.268
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -477.539804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.539804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.922596 (E_RNA)
where:
Base-Base interactions energy: -339.809
where: short stacking energy: -131.169
Base-Backbone interact. energy: -0.001
local terms energy: -139.112265
where:
bonds (distance) C4'-P energy: -17.537
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -27.364
flat angles P-C4'-P energy: -21.394
tors. eta vs tors. theta energy: -46.966
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -491.690589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.690589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.397931 (E_RNA)
where:
Base-Base interactions energy: -356.950
where: short stacking energy: -136.583
Base-Backbone interact. energy: -0.127
local terms energy: -136.320059
where:
bonds (distance) C4'-P energy: -23.739
bonds (distance) P-C4' energy: -17.991
flat angles C4'-P-C4' energy: -29.629
flat angles P-C4'-P energy: -22.093
tors. eta vs tors. theta energy: -42.869
Dist. restrs. and SS energy: 1.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -474.803123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.803123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.691122 (E_RNA)
where:
Base-Base interactions energy: -344.296
where: short stacking energy: -127.975
Base-Backbone interact. energy: -0.215
local terms energy: -131.179446
where:
bonds (distance) C4'-P energy: -23.383
bonds (distance) P-C4' energy: -21.776
flat angles C4'-P-C4' energy: -21.572
flat angles P-C4'-P energy: -17.193
tors. eta vs tors. theta energy: -47.256
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -550.771046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.771046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.468524 (E_RNA)
where:
Base-Base interactions energy: -395.033
where: short stacking energy: -159.597
Base-Backbone interact. energy: -0.042
local terms energy: -156.394132
where:
bonds (distance) C4'-P energy: -21.496
bonds (distance) P-C4' energy: -27.315
flat angles C4'-P-C4' energy: -32.745
flat angles P-C4'-P energy: -25.836
tors. eta vs tors. theta energy: -49.002
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: 2, replica: 1
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -545.985938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.985938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.230281 (E_RNA)
where:
Base-Base interactions energy: -381.810
where: short stacking energy: -147.801
Base-Backbone interact. energy: -0.005
local terms energy: -164.414715
where:
bonds (distance) C4'-P energy: -32.688
bonds (distance) P-C4' energy: -29.083
flat angles C4'-P-C4' energy: -32.501
flat angles P-C4'-P energy: -23.904
tors. eta vs tors. theta energy: -46.239
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -528.928439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.928439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.125858 (E_RNA)
where:
Base-Base interactions energy: -365.233
where: short stacking energy: -140.643
Base-Backbone interact. energy: -0.019
local terms energy: -163.873290
where:
bonds (distance) C4'-P energy: -24.576
bonds (distance) P-C4' energy: -29.253
flat angles C4'-P-C4' energy: -34.473
flat angles P-C4'-P energy: -29.680
tors. eta vs tors. theta energy: -45.891
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: 8
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -530.168952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.168952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.398229 (E_RNA)
where:
Base-Base interactions energy: -378.608
where: short stacking energy: -144.526
Base-Backbone interact. energy: -0.002
local terms energy: -152.104813
where:
bonds (distance) C4'-P energy: -22.373
bonds (distance) P-C4' energy: -24.295
flat angles C4'-P-C4' energy: -34.321
flat angles P-C4'-P energy: -23.018
tors. eta vs tors. theta energy: -48.098
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -511.988073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.988073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.314695 (E_RNA)
where:
Base-Base interactions energy: -370.166
where: short stacking energy: -140.606
Base-Backbone interact. energy: -0.012
local terms energy: -142.136105
where:
bonds (distance) C4'-P energy: -19.918
bonds (distance) P-C4' energy: -25.173
flat angles C4'-P-C4' energy: -31.692
flat angles P-C4'-P energy: -20.081
tors. eta vs tors. theta energy: -45.272
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: 10
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -504.222324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.222324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.074434 (E_RNA)
where:
Base-Base interactions energy: -358.350
where: short stacking energy: -133.420
Base-Backbone interact. energy: -0.043
local terms energy: -146.681144
where:
bonds (distance) C4'-P energy: -21.386
bonds (distance) P-C4' energy: -25.405
flat angles C4'-P-C4' energy: -32.046
flat angles P-C4'-P energy: -24.972
tors. eta vs tors. theta energy: -42.872
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -508.463380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.463380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.957075 (E_RNA)
where:
Base-Base interactions energy: -365.825
where: short stacking energy: -148.867
Base-Backbone interact. energy: -0.005
local terms energy: -143.126961
where:
bonds (distance) C4'-P energy: -28.068
bonds (distance) P-C4' energy: -22.250
flat angles C4'-P-C4' energy: -23.008
flat angles P-C4'-P energy: -22.220
tors. eta vs tors. theta energy: -47.581
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: 4
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -479.440695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.440695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.040583 (E_RNA)
where:
Base-Base interactions energy: -341.135
where: short stacking energy: -126.810
Base-Backbone interact. energy: -0.035
local terms energy: -138.870287
where:
bonds (distance) C4'-P energy: -23.810
bonds (distance) P-C4' energy: -25.594
flat angles C4'-P-C4' energy: -26.315
flat angles P-C4'-P energy: -18.051
tors. eta vs tors. theta energy: -45.100
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: 9, replica: 3
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -478.351102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.351102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.603724 (E_RNA)
where:
Base-Base interactions energy: -338.604
where: short stacking energy: -129.494
Base-Backbone interact. energy: -0.124
local terms energy: -139.876073
where:
bonds (distance) C4'-P energy: -27.663
bonds (distance) P-C4' energy: -22.243
flat angles C4'-P-C4' energy: -26.370
flat angles P-C4'-P energy: -17.995
tors. eta vs tors. theta energy: -45.605
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -486.482202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.482202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.636244 (E_RNA)
where:
Base-Base interactions energy: -353.180
where: short stacking energy: -134.546
Base-Backbone interact. energy: 1.087
local terms energy: -134.543193
where:
bonds (distance) C4'-P energy: -26.032
bonds (distance) P-C4' energy: -19.848
flat angles C4'-P-C4' energy: -29.175
flat angles P-C4'-P energy: -12.490
tors. eta vs tors. theta energy: -46.998
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: 1, replica: 9
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -542.910255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.910255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.246418 (E_RNA)
where:
Base-Base interactions energy: -382.642
where: short stacking energy: -146.998
Base-Backbone interact. energy: -0.015
local terms energy: -160.589850
where:
bonds (distance) C4'-P energy: -30.187
bonds (distance) P-C4' energy: -28.365
flat angles C4'-P-C4' energy: -32.067
flat angles P-C4'-P energy: -24.342
tors. eta vs tors. theta energy: -45.628
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: 1
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -548.435984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.435984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.962186 (E_RNA)
where:
Base-Base interactions energy: -387.534
where: short stacking energy: -155.232
Base-Backbone interact. energy: -0.092
local terms energy: -161.336661
where:
bonds (distance) C4'-P energy: -25.532
bonds (distance) P-C4' energy: -29.339
flat angles C4'-P-C4' energy: -33.191
flat angles P-C4'-P energy: -22.368
tors. eta vs tors. theta energy: -50.908
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -541.180833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.180833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.891712 (E_RNA)
where:
Base-Base interactions energy: -375.055
where: short stacking energy: -150.899
Base-Backbone interact. energy: -0.000
local terms energy: -167.491424
where:
bonds (distance) C4'-P energy: -33.104
bonds (distance) P-C4' energy: -30.125
flat angles C4'-P-C4' energy: -33.429
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -49.582
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -521.333710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.333710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.853462 (E_RNA)
where:
Base-Base interactions energy: -364.252
where: short stacking energy: -138.188
Base-Backbone interact. energy: -0.143
local terms energy: -157.458294
where:
bonds (distance) C4'-P energy: -25.953
bonds (distance) P-C4' energy: -29.764
flat angles C4'-P-C4' energy: -29.920
flat angles P-C4'-P energy: -25.837
tors. eta vs tors. theta energy: -45.985
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -515.631025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.631025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.785907 (E_RNA)
where:
Base-Base interactions energy: -362.581
where: short stacking energy: -138.401
Base-Backbone interact. energy: -0.004
local terms energy: -154.191440
where:
bonds (distance) C4'-P energy: -28.441
bonds (distance) P-C4' energy: -27.846
flat angles C4'-P-C4' energy: -29.393
flat angles P-C4'-P energy: -21.728
tors. eta vs tors. theta energy: -46.783
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -510.011263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.011263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.209056 (E_RNA)
where:
Base-Base interactions energy: -362.784
where: short stacking energy: -143.297
Base-Backbone interact. energy: 0.791
local terms energy: -148.216237
where:
bonds (distance) C4'-P energy: -28.714
bonds (distance) P-C4' energy: -21.965
flat angles C4'-P-C4' energy: -31.419
flat angles P-C4'-P energy: -21.562
tors. eta vs tors. theta energy: -44.557
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -482.553687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.553687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.714755 (E_RNA)
where:
Base-Base interactions energy: -351.625
where: short stacking energy: -136.558
Base-Backbone interact. energy: -0.094
local terms energy: -130.995321
where:
bonds (distance) C4'-P energy: -25.501
bonds (distance) P-C4' energy: -23.340
flat angles C4'-P-C4' energy: -27.764
flat angles P-C4'-P energy: -13.571
tors. eta vs tors. theta energy: -40.819
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: 8, replica: 4
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -481.602298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.602298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.086101 (E_RNA)
where:
Base-Base interactions energy: -344.984
where: short stacking energy: -131.701
Base-Backbone interact. energy: -0.131
local terms energy: -137.366646
where:
bonds (distance) C4'-P energy: -27.588
bonds (distance) P-C4' energy: -23.476
flat angles C4'-P-C4' energy: -26.324
flat angles P-C4'-P energy: -18.024
tors. eta vs tors. theta energy: -41.955
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -487.908140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.908140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.384242 (E_RNA)
where:
Base-Base interactions energy: -353.667
where: short stacking energy: -139.159
Base-Backbone interact. energy: -0.082
local terms energy: -134.634729
where:
bonds (distance) C4'-P energy: -23.567
bonds (distance) P-C4' energy: -19.259
flat angles C4'-P-C4' energy: -29.914
flat angles P-C4'-P energy: -17.968
tors. eta vs tors. theta energy: -43.927
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -481.847531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.847531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.783166 (E_RNA)
where:
Base-Base interactions energy: -340.749
where: short stacking energy: -133.704
Base-Backbone interact. energy: -0.013
local terms energy: -142.020598
where:
bonds (distance) C4'-P energy: -24.724
bonds (distance) P-C4' energy: -26.394
flat angles C4'-P-C4' energy: -29.487
flat angles P-C4'-P energy: -17.753
tors. eta vs tors. theta energy: -43.661
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -549.617906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.617906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.792430 (E_RNA)
where:
Base-Base interactions energy: -377.144
where: short stacking energy: -149.101
Base-Backbone interact. energy: -0.007
local terms energy: -172.641181
where:
bonds (distance) C4'-P energy: -30.810
bonds (distance) P-C4' energy: -32.581
flat angles C4'-P-C4' energy: -35.156
flat angles P-C4'-P energy: -24.270
tors. eta vs tors. theta energy: -49.826
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: 8
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -528.927233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.927233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.081964 (E_RNA)
where:
Base-Base interactions energy: -379.503
where: short stacking energy: -143.783
Base-Backbone interact. energy: -0.638
local terms energy: -148.940507
where:
bonds (distance) C4'-P energy: -30.197
bonds (distance) P-C4' energy: -26.888
flat angles C4'-P-C4' energy: -25.472
flat angles P-C4'-P energy: -21.197
tors. eta vs tors. theta energy: -45.187
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: 475
Temperature: 1.000000
Total energy: -536.134016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.134016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.867158 (E_RNA)
where:
Base-Base interactions energy: -386.363
where: short stacking energy: -149.516
Base-Backbone interact. energy: -0.591
local terms energy: -149.913221
where:
bonds (distance) C4'-P energy: -24.905
bonds (distance) P-C4' energy: -29.957
flat angles C4'-P-C4' energy: -29.320
flat angles P-C4'-P energy: -21.156
tors. eta vs tors. theta energy: -44.576
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -525.476182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.476182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.607766 (E_RNA)
where:
Base-Base interactions energy: -382.622
where: short stacking energy: -148.930
Base-Backbone interact. energy: -0.001
local terms energy: -142.984671
where:
bonds (distance) C4'-P energy: -22.956
bonds (distance) P-C4' energy: -16.882
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -23.049
tors. eta vs tors. theta energy: -47.597
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: 6
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -507.436691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.436691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.859008 (E_RNA)
where:
Base-Base interactions energy: -361.839
where: short stacking energy: -138.626
Base-Backbone interact. energy: 1.018
local terms energy: -147.037223
where:
bonds (distance) C4'-P energy: -23.411
bonds (distance) P-C4' energy: -22.324
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -24.404
tors. eta vs tors. theta energy: -46.717
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -500.692427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.692427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.007815 (E_RNA)
where:
Base-Base interactions energy: -352.666
where: short stacking energy: -142.082
Base-Backbone interact. energy: -0.056
local terms energy: -148.286329
where:
bonds (distance) C4'-P energy: -28.693
bonds (distance) P-C4' energy: -28.625
flat angles C4'-P-C4' energy: -29.139
flat angles P-C4'-P energy: -17.891
tors. eta vs tors. theta energy: -43.938
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: 7
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -493.962897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.962897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.414094 (E_RNA)
where:
Base-Base interactions energy: -357.418
where: short stacking energy: -138.587
Base-Backbone interact. energy: -0.087
local terms energy: -137.039093
where:
bonds (distance) C4'-P energy: -19.175
bonds (distance) P-C4' energy: -22.177
flat angles C4'-P-C4' energy: -29.272
flat angles P-C4'-P energy: -25.180
tors. eta vs tors. theta energy: -41.235
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -477.838437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.838437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.409235 (E_RNA)
where:
Base-Base interactions energy: -343.136
where: short stacking energy: -125.934
Base-Backbone interact. energy: -0.016
local terms energy: -135.582879
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -20.530
flat angles C4'-P-C4' energy: -26.211
flat angles P-C4'-P energy: -19.543
tors. eta vs tors. theta energy: -44.449
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -489.121118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.121118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.480320 (E_RNA)
where:
Base-Base interactions energy: -344.519
where: short stacking energy: -125.104
Base-Backbone interact. energy: -0.018
local terms energy: -146.015411
where:
bonds (distance) C4'-P energy: -25.007
bonds (distance) P-C4' energy: -27.582
flat angles C4'-P-C4' energy: -27.445
flat angles P-C4'-P energy: -22.360
tors. eta vs tors. theta energy: -43.621
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -483.173627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.173627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.699842 (E_RNA)
where:
Base-Base interactions energy: -345.851
where: short stacking energy: -129.756
Base-Backbone interact. energy: -0.119
local terms energy: -138.275913
where:
bonds (distance) C4'-P energy: -20.767
bonds (distance) P-C4' energy: -27.716
flat angles C4'-P-C4' energy: -24.094
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -43.646
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -549.911061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.911061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.228065 (E_RNA)
where:
Base-Base interactions energy: -390.376
where: short stacking energy: -151.631
Base-Backbone interact. energy: -0.014
local terms energy: -159.838695
where:
bonds (distance) C4'-P energy: -25.470
bonds (distance) P-C4' energy: -29.689
flat angles C4'-P-C4' energy: -32.020
flat angles P-C4'-P energy: -20.693
tors. eta vs tors. theta energy: -51.967
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -531.827348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.827348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.923546 (E_RNA)
where:
Base-Base interactions energy: -377.980
where: short stacking energy: -151.005
Base-Backbone interact. energy: -0.000
local terms energy: -153.943404
where:
bonds (distance) C4'-P energy: -26.519
bonds (distance) P-C4' energy: -25.566
flat angles C4'-P-C4' energy: -31.783
flat angles P-C4'-P energy: -23.312
tors. eta vs tors. theta energy: -46.762
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -530.384482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.384482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.318758 (E_RNA)
where:
Base-Base interactions energy: -386.022
where: short stacking energy: -140.643
Base-Backbone interact. energy: -0.004
local terms energy: -145.973377
where:
bonds (distance) C4'-P energy: -18.577
bonds (distance) P-C4' energy: -27.563
flat angles C4'-P-C4' energy: -27.012
flat angles P-C4'-P energy: -23.793
tors. eta vs tors. theta energy: -49.028
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -518.097064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.097064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.344604 (E_RNA)
where:
Base-Base interactions energy: -368.447
where: short stacking energy: -139.378
Base-Backbone interact. energy: -0.002
local terms energy: -149.895735
where:
bonds (distance) C4'-P energy: -18.700
bonds (distance) P-C4' energy: -27.072
flat angles C4'-P-C4' energy: -32.025
flat angles P-C4'-P energy: -23.858
tors. eta vs tors. theta energy: -48.240
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: 476
Temperature: 1.100000
Total energy: -514.703409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.703409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.307260 (E_RNA)
where:
Base-Base interactions energy: -376.581
where: short stacking energy: -147.407
Base-Backbone interact. energy: -0.001
local terms energy: -138.725341
where:
bonds (distance) C4'-P energy: -18.178
bonds (distance) P-C4' energy: -21.280
flat angles C4'-P-C4' energy: -29.730
flat angles P-C4'-P energy: -23.580
tors. eta vs tors. theta energy: -45.958
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -502.449785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.449785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.003891 (E_RNA)
where:
Base-Base interactions energy: -351.152
where: short stacking energy: -135.956
Base-Backbone interact. energy: -0.010
local terms energy: -151.841184
where:
bonds (distance) C4'-P energy: -24.326
bonds (distance) P-C4' energy: -28.742
flat angles C4'-P-C4' energy: -28.831
flat angles P-C4'-P energy: -24.028
tors. eta vs tors. theta energy: -45.914
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -492.679615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.679615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.014120 (E_RNA)
where:
Base-Base interactions energy: -348.272
where: short stacking energy: -125.791
Base-Backbone interact. energy: -0.014
local terms energy: -144.728303
where:
bonds (distance) C4'-P energy: -21.702
bonds (distance) P-C4' energy: -26.004
flat angles C4'-P-C4' energy: -31.038
flat angles P-C4'-P energy: -24.633
tors. eta vs tors. theta energy: -41.351
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: 7
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -492.998738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.998738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.232916 (E_RNA)
where:
Base-Base interactions energy: -360.660
where: short stacking energy: -139.973
Base-Backbone interact. energy: -0.501
local terms energy: -132.072014
where:
bonds (distance) C4'-P energy: -22.351
bonds (distance) P-C4' energy: -18.399
flat angles C4'-P-C4' energy: -28.849
flat angles P-C4'-P energy: -14.391
tors. eta vs tors. theta energy: -48.082
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -480.054677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.054677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.542437 (E_RNA)
where:
Base-Base interactions energy: -350.543
where: short stacking energy: -129.412
Base-Backbone interact. energy: -0.155
local terms energy: -129.844510
where:
bonds (distance) C4'-P energy: -15.301
bonds (distance) P-C4' energy: -27.800
flat angles C4'-P-C4' energy: -23.316
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -41.036
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: 5
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -462.383653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.383653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.964488 (E_RNA)
where:
Base-Base interactions energy: -339.142
where: short stacking energy: -125.531
Base-Backbone interact. energy: -0.039
local terms energy: -123.783848
where:
bonds (distance) C4'-P energy: -17.510
bonds (distance) P-C4' energy: -15.405
flat angles C4'-P-C4' energy: -27.951
flat angles P-C4'-P energy: -19.547
tors. eta vs tors. theta energy: -43.370
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -546.695251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.695251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.755500 (E_RNA)
where:
Base-Base interactions energy: -387.094
where: short stacking energy: -152.973
Base-Backbone interact. energy: -0.041
local terms energy: -160.051364
where:
bonds (distance) C4'-P energy: -30.714
bonds (distance) P-C4' energy: -23.807
flat angles C4'-P-C4' energy: -35.057
flat angles P-C4'-P energy: -24.243
tors. eta vs tors. theta energy: -46.230
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -537.554141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.554141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.680659 (E_RNA)
where:
Base-Base interactions energy: -380.086
where: short stacking energy: -147.650
Base-Backbone interact. energy: -0.152
local terms energy: -158.590087
where:
bonds (distance) C4'-P energy: -24.366
bonds (distance) P-C4' energy: -31.021
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -21.022
tors. eta vs tors. theta energy: -49.044
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -530.367716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.367716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.653395 (E_RNA)
where:
Base-Base interactions energy: -386.973
where: short stacking energy: -149.739
Base-Backbone interact. energy: -0.011
local terms energy: -143.669768
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -17.561
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -21.418
tors. eta vs tors. theta energy: -48.511
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: 477
Temperature: 1.050000
Total energy: -524.228019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.228019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.692771 (E_RNA)
where:
Base-Base interactions energy: -371.186
where: short stacking energy: -145.063
Base-Backbone interact. energy: -0.001
local terms energy: -153.505433
where:
bonds (distance) C4'-P energy: -28.000
bonds (distance) P-C4' energy: -29.422
flat angles C4'-P-C4' energy: -25.829
flat angles P-C4'-P energy: -21.600
tors. eta vs tors. theta energy: -48.653
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: 5, replica: 10
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -517.892929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.892929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.105827 (E_RNA)
where:
Base-Base interactions energy: -374.406
where: short stacking energy: -141.828
Base-Backbone interact. energy: -0.009
local terms energy: -143.691128
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -23.397
flat angles C4'-P-C4' energy: -27.652
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -44.626
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: 477
Temperature: 1.150000
Total energy: -504.442402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.442402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.610667 (E_RNA)
where:
Base-Base interactions energy: -347.613
where: short stacking energy: -134.560
Base-Backbone interact. energy: 0.040
local terms energy: -157.116236
where:
bonds (distance) C4'-P energy: -27.099
bonds (distance) P-C4' energy: -26.930
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -24.230
tors. eta vs tors. theta energy: -48.133
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -466.507263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.507263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.181932 (E_RNA)
where:
Base-Base interactions energy: -331.325
where: short stacking energy: -123.480
Base-Backbone interact. energy: -0.003
local terms energy: -135.853612
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -19.300
flat angles C4'-P-C4' energy: -29.837
flat angles P-C4'-P energy: -21.701
tors. eta vs tors. theta energy: -39.080
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: 7
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -488.604921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.604921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.540551 (E_RNA)
where:
Base-Base interactions energy: -354.786
where: short stacking energy: -143.364
Base-Backbone interact. energy: -0.050
local terms energy: -134.704761
where:
bonds (distance) C4'-P energy: -19.699
bonds (distance) P-C4' energy: -25.422
flat angles C4'-P-C4' energy: -22.754
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -45.758
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -469.304726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.304726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.860670 (E_RNA)
where:
Base-Base interactions energy: -339.373
where: short stacking energy: -130.753
Base-Backbone interact. energy: -0.074
local terms energy: -130.666557
where:
bonds (distance) C4'-P energy: -18.424
bonds (distance) P-C4' energy: -27.638
flat angles C4'-P-C4' energy: -25.959
flat angles P-C4'-P energy: -14.584
tors. eta vs tors. theta energy: -44.062
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -467.259907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.259907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.827516 (E_RNA)
where:
Base-Base interactions energy: -349.586
where: short stacking energy: -132.993
Base-Backbone interact. energy: -0.401
local terms energy: -119.650105
where:
bonds (distance) C4'-P energy: -22.349
bonds (distance) P-C4' energy: -14.677
flat angles C4'-P-C4' energy: -26.150
flat angles P-C4'-P energy: -14.493
tors. eta vs tors. theta energy: -41.981
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -541.382343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.382343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.763899 (E_RNA)
where:
Base-Base interactions energy: -391.196
where: short stacking energy: -153.818
Base-Backbone interact. energy: -0.005
local terms energy: -150.563093
where:
bonds (distance) C4'-P energy: -27.847
bonds (distance) P-C4' energy: -23.470
flat angles C4'-P-C4' energy: -31.053
flat angles P-C4'-P energy: -22.147
tors. eta vs tors. theta energy: -46.046
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: 9
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -533.481956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.481956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.887012 (E_RNA)
where:
Base-Base interactions energy: -383.941
where: short stacking energy: -149.238
Base-Backbone interact. energy: -0.793
local terms energy: -149.152135
where:
bonds (distance) C4'-P energy: -24.254
bonds (distance) P-C4' energy: -31.421
flat angles C4'-P-C4' energy: -27.355
flat angles P-C4'-P energy: -19.252
tors. eta vs tors. theta energy: -46.871
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: 3, replica: 2
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -529.228688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.228688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.745746 (E_RNA)
where:
Base-Base interactions energy: -377.237
where: short stacking energy: -150.560
Base-Backbone interact. energy: -0.281
local terms energy: -152.228117
where:
bonds (distance) C4'-P energy: -24.878
bonds (distance) P-C4' energy: -27.292
flat angles C4'-P-C4' energy: -28.092
flat angles P-C4'-P energy: -22.457
tors. eta vs tors. theta energy: -49.510
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: 8
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -532.087302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.087302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.646244 (E_RNA)
where:
Base-Base interactions energy: -377.097
where: short stacking energy: -151.718
Base-Backbone interact. energy: -0.042
local terms energy: -155.507310
where:
bonds (distance) C4'-P energy: -31.349
bonds (distance) P-C4' energy: -24.570
flat angles C4'-P-C4' energy: -32.387
flat angles P-C4'-P energy: -18.600
tors. eta vs tors. theta energy: -48.600
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -511.598185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.598185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.679164 (E_RNA)
where:
Base-Base interactions energy: -362.043
where: short stacking energy: -142.531
Base-Backbone interact. energy: -0.001
local terms energy: -152.759422
where:
bonds (distance) C4'-P energy: -25.106
bonds (distance) P-C4' energy: -28.517
flat angles C4'-P-C4' energy: -27.396
flat angles P-C4'-P energy: -23.835
tors. eta vs tors. theta energy: -47.905
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -502.564095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.564095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.901705 (E_RNA)
where:
Base-Base interactions energy: -369.136
where: short stacking energy: -139.307
Base-Backbone interact. energy: -0.001
local terms energy: -133.764533
where:
bonds (distance) C4'-P energy: -19.941
bonds (distance) P-C4' energy: -18.339
flat angles C4'-P-C4' energy: -26.200
flat angles P-C4'-P energy: -23.029
tors. eta vs tors. theta energy: -46.256
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -496.169057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.169057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.353796 (E_RNA)
where:
Base-Base interactions energy: -362.253
where: short stacking energy: -140.322
Base-Backbone interact. energy: -0.002
local terms energy: -134.098843
where:
bonds (distance) C4'-P energy: -18.680
bonds (distance) P-C4' energy: -25.156
flat angles C4'-P-C4' energy: -22.308
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -45.346
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -457.601631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.601631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.152210 (E_RNA)
where:
Base-Base interactions energy: -318.687
where: short stacking energy: -116.725
Base-Backbone interact. energy: -0.055
local terms energy: -140.140033
where:
bonds (distance) C4'-P energy: -22.671
bonds (distance) P-C4' energy: -29.796
flat angles C4'-P-C4' energy: -27.351
flat angles P-C4'-P energy: -22.295
tors. eta vs tors. theta energy: -38.028
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -485.336804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.336804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.811215 (E_RNA)
where:
Base-Base interactions energy: -355.813
where: short stacking energy: -138.232
Base-Backbone interact. energy: -0.054
local terms energy: -131.850825
where:
bonds (distance) C4'-P energy: -14.437
bonds (distance) P-C4' energy: -24.424
flat angles C4'-P-C4' energy: -29.992
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -43.443
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -471.434951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.434951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.974872 (E_RNA)
where:
Base-Base interactions energy: -337.850
where: short stacking energy: -133.325
Base-Backbone interact. energy: -0.056
local terms energy: -134.069330
where:
bonds (distance) C4'-P energy: -22.492
bonds (distance) P-C4' energy: -23.876
flat angles C4'-P-C4' energy: -26.285
flat angles P-C4'-P energy: -15.568
tors. eta vs tors. theta energy: -45.849
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: 1
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -539.369727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.369727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.613035 (E_RNA)
where:
Base-Base interactions energy: -387.476
where: short stacking energy: -156.110
Base-Backbone interact. energy: -0.146
local terms energy: -151.991001
where:
bonds (distance) C4'-P energy: -20.757
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -33.213
flat angles P-C4'-P energy: -20.103
tors. eta vs tors. theta energy: -49.428
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: 2
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -539.444958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.444958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.496058 (E_RNA)
where:
Base-Base interactions energy: -375.532
where: short stacking energy: -145.736
Base-Backbone interact. energy: -0.001
local terms energy: -163.963318
where:
bonds (distance) C4'-P energy: -26.145
bonds (distance) P-C4' energy: -33.410
flat angles C4'-P-C4' energy: -34.881
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -46.619
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: 9
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -532.473913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.473913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.821672 (E_RNA)
where:
Base-Base interactions energy: -373.347
where: short stacking energy: -142.611
Base-Backbone interact. energy: -0.001
local terms energy: -160.473334
where:
bonds (distance) C4'-P energy: -22.827
bonds (distance) P-C4' energy: -30.905
flat angles C4'-P-C4' energy: -33.063
flat angles P-C4'-P energy: -26.629
tors. eta vs tors. theta energy: -47.050
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -532.873646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.873646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.846466 (E_RNA)
where:
Base-Base interactions energy: -378.024
where: short stacking energy: -149.001
Base-Backbone interact. energy: -0.002
local terms energy: -155.820425
where:
bonds (distance) C4'-P energy: -21.449
bonds (distance) P-C4' energy: -30.037
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -22.045
tors. eta vs tors. theta energy: -49.738
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -510.004646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.004646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.254883 (E_RNA)
where:
Base-Base interactions energy: -368.137
where: short stacking energy: -151.875
Base-Backbone interact. energy: -0.010
local terms energy: -142.795967
where:
bonds (distance) C4'-P energy: -25.428
bonds (distance) P-C4' energy: -23.565
flat angles C4'-P-C4' energy: -30.936
flat angles P-C4'-P energy: -14.222
tors. eta vs tors. theta energy: -48.644
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -519.957909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.957909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.202693 (E_RNA)
where:
Base-Base interactions energy: -361.416
where: short stacking energy: -144.252
Base-Backbone interact. energy: -0.000
local terms energy: -161.904198
where:
bonds (distance) C4'-P energy: -27.036
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -32.288
flat angles P-C4'-P energy: -24.213
tors. eta vs tors. theta energy: -50.518
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.118 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -487.239746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.239746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.886961 (E_RNA)
where:
Base-Base interactions energy: -361.567
where: short stacking energy: -138.240
Base-Backbone interact. energy: -0.029
local terms energy: -126.429075
where:
bonds (distance) C4'-P energy: -14.824
bonds (distance) P-C4' energy: -19.541
flat angles C4'-P-C4' energy: -29.585
flat angles P-C4'-P energy: -18.422
tors. eta vs tors. theta energy: -44.057
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -499.587599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.587599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.505862 (E_RNA)
where:
Base-Base interactions energy: -362.272
where: short stacking energy: -137.320
Base-Backbone interact. energy: -0.731
local terms energy: -138.034695
where:
bonds (distance) C4'-P energy: -19.273
bonds (distance) P-C4' energy: -21.126
flat angles C4'-P-C4' energy: -31.985
flat angles P-C4'-P energy: -19.566
tors. eta vs tors. theta energy: -46.085
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -456.050724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.050724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.001932 (E_RNA)
where:
Base-Base interactions energy: -336.635
where: short stacking energy: -123.649
Base-Backbone interact. energy: -0.171
local terms energy: -120.196068
where:
bonds (distance) C4'-P energy: -24.699
bonds (distance) P-C4' energy: -22.039
flat angles C4'-P-C4' energy: -19.402
flat angles P-C4'-P energy: -16.560
tors. eta vs tors. theta energy: -37.496
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: 10, replica: 3
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -462.236123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.236123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.768039 (E_RNA)
where:
Base-Base interactions energy: -334.538
where: short stacking energy: -124.332
Base-Backbone interact. energy: -0.311
local terms energy: -128.984629
where:
bonds (distance) C4'-P energy: -26.971
bonds (distance) P-C4' energy: -11.254
flat angles C4'-P-C4' energy: -26.113
flat angles P-C4'-P energy: -19.325
tors. eta vs tors. theta energy: -45.321
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -543.312117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.312117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.876629 (E_RNA)
where:
Base-Base interactions energy: -381.273
where: short stacking energy: -149.339
Base-Backbone interact. energy: -0.001
local terms energy: -162.602519
where:
bonds (distance) C4'-P energy: -31.939
bonds (distance) P-C4' energy: -28.586
flat angles C4'-P-C4' energy: -30.129
flat angles P-C4'-P energy: -22.404
tors. eta vs tors. theta energy: -49.545
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -546.990873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.990873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.354519 (E_RNA)
where:
Base-Base interactions energy: -388.726
where: short stacking energy: -149.006
Base-Backbone interact. energy: -0.084
local terms energy: -158.544544
where:
bonds (distance) C4'-P energy: -25.419
bonds (distance) P-C4' energy: -25.412
flat angles C4'-P-C4' energy: -32.752
flat angles P-C4'-P energy: -26.647
tors. eta vs tors. theta energy: -48.315
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: 8
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -536.089608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.089608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.700911 (E_RNA)
where:
Base-Base interactions energy: -375.287
where: short stacking energy: -151.535
Base-Backbone interact. energy: -0.037
local terms energy: -161.377058
where:
bonds (distance) C4'-P energy: -29.443
bonds (distance) P-C4' energy: -26.749
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -23.570
tors. eta vs tors. theta energy: -49.285
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: 4, replica: 9
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -520.727698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.727698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.982356 (E_RNA)
where:
Base-Base interactions energy: -362.520
where: short stacking energy: -142.994
Base-Backbone interact. energy: -0.002
local terms energy: -158.574231
where:
bonds (distance) C4'-P energy: -30.034
bonds (distance) P-C4' energy: -29.260
flat angles C4'-P-C4' energy: -29.002
flat angles P-C4'-P energy: -21.265
tors. eta vs tors. theta energy: -49.013
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -523.231303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.231303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.424161 (E_RNA)
where:
Base-Base interactions energy: -370.702
where: short stacking energy: -146.434
Base-Backbone interact. energy: -0.144
local terms energy: -152.578880
where:
bonds (distance) C4'-P energy: -25.924
bonds (distance) P-C4' energy: -26.127
flat angles C4'-P-C4' energy: -31.820
flat angles P-C4'-P energy: -20.564
tors. eta vs tors. theta energy: -48.145
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -505.279863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.279863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.561472 (E_RNA)
where:
Base-Base interactions energy: -357.422
where: short stacking energy: -139.328
Base-Backbone interact. energy: -0.285
local terms energy: -147.854874
where:
bonds (distance) C4'-P energy: -21.492
bonds (distance) P-C4' energy: -32.605
flat angles C4'-P-C4' energy: -26.793
flat angles P-C4'-P energy: -22.479
tors. eta vs tors. theta energy: -44.486
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: 480
Temperature: 1.200000
Total energy: -499.864475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.864475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.052512 (E_RNA)
where:
Base-Base interactions energy: -368.374
where: short stacking energy: -148.368
Base-Backbone interact. energy: -0.003
local terms energy: -131.675127
where:
bonds (distance) C4'-P energy: -23.516
bonds (distance) P-C4' energy: -15.256
flat angles C4'-P-C4' energy: -29.673
flat angles P-C4'-P energy: -14.655
tors. eta vs tors. theta energy: -48.575
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -494.227697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.227697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.896910 (E_RNA)
where:
Base-Base interactions energy: -353.192
where: short stacking energy: -138.337
Base-Backbone interact. energy: -0.002
local terms energy: -141.703178
where:
bonds (distance) C4'-P energy: -25.086
bonds (distance) P-C4' energy: -30.544
flat angles C4'-P-C4' energy: -25.027
flat angles P-C4'-P energy: -18.267
tors. eta vs tors. theta energy: -42.779
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: 9, replica: 3
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -476.167652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.167652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.496928 (E_RNA)
where:
Base-Base interactions energy: -345.377
where: short stacking energy: -129.169
Base-Backbone interact. energy: -0.002
local terms energy: -132.295506
where:
bonds (distance) C4'-P energy: -16.124
bonds (distance) P-C4' energy: -20.304
flat angles C4'-P-C4' energy: -28.336
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -45.039
Dist. restrs. and SS energy: 0.329 (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: 4
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -464.520209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.520209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.367699 (E_RNA)
where:
Base-Base interactions energy: -327.442
where: short stacking energy: -117.451
Base-Backbone interact. energy: 1.100
local terms energy: -139.158116
where:
bonds (distance) C4'-P energy: -24.320
bonds (distance) P-C4' energy: -21.050
flat angles C4'-P-C4' energy: -30.069
flat angles P-C4'-P energy: -22.451
tors. eta vs tors. theta energy: -41.268
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -551.995837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.995837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.477023 (E_RNA)
where:
Base-Base interactions energy: -384.058
where: short stacking energy: -146.770
Base-Backbone interact. energy: 0.206
local terms energy: -168.625159
where:
bonds (distance) C4'-P energy: -29.787
bonds (distance) P-C4' energy: -28.830
flat angles C4'-P-C4' energy: -35.091
flat angles P-C4'-P energy: -26.369
tors. eta vs tors. theta energy: -48.549
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: 2, replica: 8
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -548.175316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.175316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.968399 (E_RNA)
where:
Base-Base interactions energy: -380.945
where: short stacking energy: -153.076
Base-Backbone interact. energy: -0.003
local terms energy: -168.020594
where:
bonds (distance) C4'-P energy: -30.123
bonds (distance) P-C4' energy: -33.509
flat angles C4'-P-C4' energy: -33.881
flat angles P-C4'-P energy: -20.179
tors. eta vs tors. theta energy: -50.329
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: 3, replica: 2
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -532.746465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.746465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.767062 (E_RNA)
where:
Base-Base interactions energy: -377.916
where: short stacking energy: -138.163
Base-Backbone interact. energy: -0.004
local terms energy: -154.847332
where:
bonds (distance) C4'-P energy: -24.644
bonds (distance) P-C4' energy: -28.534
flat angles C4'-P-C4' energy: -30.793
flat angles P-C4'-P energy: -25.314
tors. eta vs tors. theta energy: -45.564
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -523.766875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.766875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.224357 (E_RNA)
where:
Base-Base interactions energy: -374.092
where: short stacking energy: -143.790
Base-Backbone interact. energy: -0.021
local terms energy: -150.111469
where:
bonds (distance) C4'-P energy: -23.940
bonds (distance) P-C4' energy: -25.731
flat angles C4'-P-C4' energy: -30.899
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -46.485
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -522.642541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.642541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.919259 (E_RNA)
where:
Base-Base interactions energy: -368.286
where: short stacking energy: -153.663
Base-Backbone interact. energy: -0.214
local terms energy: -154.512270
where:
bonds (distance) C4'-P energy: -23.339
bonds (distance) P-C4' energy: -23.858
flat angles C4'-P-C4' energy: -33.353
flat angles P-C4'-P energy: -24.089
tors. eta vs tors. theta energy: -49.873
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -509.320495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.320495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.706066 (E_RNA)
where:
Base-Base interactions energy: -370.542
where: short stacking energy: -145.451
Base-Backbone interact. energy: 0.129
local terms energy: -139.292659
where:
bonds (distance) C4'-P energy: -19.144
bonds (distance) P-C4' energy: -21.327
flat angles C4'-P-C4' energy: -29.223
flat angles P-C4'-P energy: -21.650
tors. eta vs tors. theta energy: -47.949
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -501.895863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.895863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.111628 (E_RNA)
where:
Base-Base interactions energy: -353.787
where: short stacking energy: -138.531
Base-Backbone interact. energy: -0.062
local terms energy: -148.500531
where:
bonds (distance) C4'-P energy: -17.548
bonds (distance) P-C4' energy: -28.895
flat angles C4'-P-C4' energy: -31.460
flat angles P-C4'-P energy: -26.393
tors. eta vs tors. theta energy: -44.204
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -491.932465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.932465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.722977 (E_RNA)
where:
Base-Base interactions energy: -341.197
where: short stacking energy: -127.003
Base-Backbone interact. energy: -1.268
local terms energy: -150.258219
where:
bonds (distance) C4'-P energy: -24.285
bonds (distance) P-C4' energy: -32.028
flat angles C4'-P-C4' energy: -30.402
flat angles P-C4'-P energy: -18.665
tors. eta vs tors. theta energy: -44.878
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: 9, replica: 7
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -471.592111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.592111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.048291 (E_RNA)
where:
Base-Base interactions energy: -346.930
where: short stacking energy: -133.380
Base-Backbone interact. energy: -0.008
local terms energy: -125.110738
where:
bonds (distance) C4'-P energy: -18.151
bonds (distance) P-C4' energy: -19.407
flat angles C4'-P-C4' energy: -28.361
flat angles P-C4'-P energy: -19.445
tors. eta vs tors. theta energy: -39.747
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -473.862163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.862163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.887127 (E_RNA)
where:
Base-Base interactions energy: -338.319
where: short stacking energy: -125.584
Base-Backbone interact. energy: -0.050
local terms energy: -136.518024
where:
bonds (distance) C4'-P energy: -26.565
bonds (distance) P-C4' energy: -25.088
flat angles C4'-P-C4' energy: -28.202
flat angles P-C4'-P energy: -19.269
tors. eta vs tors. theta energy: -37.394
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -550.464208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.464208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.706534 (E_RNA)
where:
Base-Base interactions energy: -389.746
where: short stacking energy: -151.364
Base-Backbone interact. energy: -0.005
local terms energy: -160.955565
where:
bonds (distance) C4'-P energy: -25.837
bonds (distance) P-C4' energy: -27.234
flat angles C4'-P-C4' energy: -32.948
flat angles P-C4'-P energy: -24.463
tors. eta vs tors. theta energy: -50.474
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -537.485899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.485899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.568998 (E_RNA)
where:
Base-Base interactions energy: -382.961
where: short stacking energy: -151.489
Base-Backbone interact. energy: -0.018
local terms energy: -154.590714
where:
bonds (distance) C4'-P energy: -27.837
bonds (distance) P-C4' energy: -20.927
flat angles C4'-P-C4' energy: -33.251
flat angles P-C4'-P energy: -22.778
tors. eta vs tors. theta energy: -49.799
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: 2
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -526.757718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.757718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.973738 (E_RNA)
where:
Base-Base interactions energy: -371.457
where: short stacking energy: -146.233
Base-Backbone interact. energy: -0.013
local terms energy: -156.503545
where:
bonds (distance) C4'-P energy: -23.814
bonds (distance) P-C4' energy: -24.248
flat angles C4'-P-C4' energy: -34.156
flat angles P-C4'-P energy: -24.779
tors. eta vs tors. theta energy: -49.506
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -519.726970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.726970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.537271 (E_RNA)
where:
Base-Base interactions energy: -369.665
where: short stacking energy: -146.170
Base-Backbone interact. energy: -0.001
local terms energy: -150.958111
where:
bonds (distance) C4'-P energy: -20.919
bonds (distance) P-C4' energy: -30.529
flat angles C4'-P-C4' energy: -29.118
flat angles P-C4'-P energy: -25.429
tors. eta vs tors. theta energy: -44.964
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -511.017298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.017298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.319529 (E_RNA)
where:
Base-Base interactions energy: -358.635
where: short stacking energy: -139.430
Base-Backbone interact. energy: -0.041
local terms energy: -152.643605
where:
bonds (distance) C4'-P energy: -25.387
bonds (distance) P-C4' energy: -28.722
flat angles C4'-P-C4' energy: -30.025
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -45.914
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: 10
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -510.397432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.397432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.761684 (E_RNA)
where:
Base-Base interactions energy: -363.478
where: short stacking energy: -142.863
Base-Backbone interact. energy: -0.000
local terms energy: -147.760954
where:
bonds (distance) C4'-P energy: -25.788
bonds (distance) P-C4' energy: -17.873
flat angles C4'-P-C4' energy: -30.298
flat angles P-C4'-P energy: -25.149
tors. eta vs tors. theta energy: -48.653
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -504.338796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.338796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.541309 (E_RNA)
where:
Base-Base interactions energy: -362.558
where: short stacking energy: -135.678
Base-Backbone interact. energy: -0.183
local terms energy: -141.800407
where:
bonds (distance) C4'-P energy: -18.529
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -18.864
tors. eta vs tors. theta energy: -43.455
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -485.830880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.830880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.515365 (E_RNA)
where:
Base-Base interactions energy: -351.239
where: short stacking energy: -137.015
Base-Backbone interact. energy: -0.580
local terms energy: -136.161430
where:
bonds (distance) C4'-P energy: -17.281
bonds (distance) P-C4' energy: -31.274
flat angles C4'-P-C4' energy: -25.306
flat angles P-C4'-P energy: -17.267
tors. eta vs tors. theta energy: -45.033
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -472.580410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.580410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.972224 (E_RNA)
where:
Base-Base interactions energy: -339.756
where: short stacking energy: -122.985
Base-Backbone interact. energy: -0.290
local terms energy: -133.121143
where:
bonds (distance) C4'-P energy: -20.497
bonds (distance) P-C4' energy: -24.215
flat angles C4'-P-C4' energy: -29.566
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -38.271
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -455.965189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.965189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.661173 (E_RNA)
where:
Base-Base interactions energy: -322.617
where: short stacking energy: -116.956
Base-Backbone interact. energy: -0.001
local terms energy: -134.315342
where:
bonds (distance) C4'-P energy: -19.014
bonds (distance) P-C4' energy: -23.068
flat angles C4'-P-C4' energy: -28.870
flat angles P-C4'-P energy: -18.937
tors. eta vs tors. theta energy: -44.428
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -546.631992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.631992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.163744 (E_RNA)
where:
Base-Base interactions energy: -382.015
where: short stacking energy: -146.760
Base-Backbone interact. energy: -0.006
local terms energy: -165.142975
where:
bonds (distance) C4'-P energy: -28.265
bonds (distance) P-C4' energy: -27.299
flat angles C4'-P-C4' energy: -32.118
flat angles P-C4'-P energy: -28.775
tors. eta vs tors. theta energy: -48.685
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: 2, replica: 2
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -550.072918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.072918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.490649 (E_RNA)
where:
Base-Base interactions energy: -385.421
where: short stacking energy: -154.832
Base-Backbone interact. energy: -0.004
local terms energy: -165.065415
where:
bonds (distance) C4'-P energy: -29.300
bonds (distance) P-C4' energy: -23.964
flat angles C4'-P-C4' energy: -35.675
flat angles P-C4'-P energy: -26.283
tors. eta vs tors. theta energy: -49.843
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: 483
Temperature: 1.000000
Total energy: -520.378166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.378166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.824042 (E_RNA)
where:
Base-Base interactions energy: -367.909
where: short stacking energy: -142.768
Base-Backbone interact. energy: -0.235
local terms energy: -152.679478
where:
bonds (distance) C4'-P energy: -26.671
bonds (distance) P-C4' energy: -30.300
flat angles C4'-P-C4' energy: -29.082
flat angles P-C4'-P energy: -22.523
tors. eta vs tors. theta energy: -44.103
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: 4, replica: 9
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -518.153128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.153128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.739408 (E_RNA)
where:
Base-Base interactions energy: -363.364
where: short stacking energy: -142.618
Base-Backbone interact. energy: -0.005
local terms energy: -155.435269
where:
bonds (distance) C4'-P energy: -24.904
bonds (distance) P-C4' energy: -25.197
flat angles C4'-P-C4' energy: -32.344
flat angles P-C4'-P energy: -26.913
tors. eta vs tors. theta energy: -46.076
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -511.319549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.319549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.226497 (E_RNA)
where:
Base-Base interactions energy: -364.627
where: short stacking energy: -142.257
Base-Backbone interact. energy: -0.025
local terms energy: -147.872291
where:
bonds (distance) C4'-P energy: -27.385
bonds (distance) P-C4' energy: -17.213
flat angles C4'-P-C4' energy: -34.830
flat angles P-C4'-P energy: -20.716
tors. eta vs tors. theta energy: -47.728
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -508.863687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.863687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.912011 (E_RNA)
where:
Base-Base interactions energy: -359.395
where: short stacking energy: -138.786
Base-Backbone interact. energy: -0.004
local terms energy: -149.513182
where:
bonds (distance) C4'-P energy: -25.321
bonds (distance) P-C4' energy: -32.992
flat angles C4'-P-C4' energy: -25.648
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -44.920
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: 3
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -507.306559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.306559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.330682 (E_RNA)
where:
Base-Base interactions energy: -368.358
where: short stacking energy: -138.554
Base-Backbone interact. energy: -0.019
local terms energy: -139.878622
where:
bonds (distance) C4'-P energy: -23.666
bonds (distance) P-C4' energy: -22.110
flat angles C4'-P-C4' energy: -30.914
flat angles P-C4'-P energy: -18.867
tors. eta vs tors. theta energy: -44.322
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -497.058330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.058330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.483868 (E_RNA)
where:
Base-Base interactions energy: -353.578
where: short stacking energy: -131.798
Base-Backbone interact. energy: -0.239
local terms energy: -143.666950
where:
bonds (distance) C4'-P energy: -22.566
bonds (distance) P-C4' energy: -31.553
flat angles C4'-P-C4' energy: -27.341
flat angles P-C4'-P energy: -16.492
tors. eta vs tors. theta energy: -45.715
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: 7
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -475.787594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.787594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.472061 (E_RNA)
where:
Base-Base interactions energy: -349.576
where: short stacking energy: -134.386
Base-Backbone interact. energy: -0.306
local terms energy: -126.872173
where:
bonds (distance) C4'-P energy: -21.501
bonds (distance) P-C4' energy: -15.082
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -16.450
tors. eta vs tors. theta energy: -43.383
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -437.983891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.983891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.636991 (E_RNA)
where:
Base-Base interactions energy: -310.108
where: short stacking energy: -120.558
Base-Backbone interact. energy: -0.076
local terms energy: -128.452222
where:
bonds (distance) C4'-P energy: -17.204
bonds (distance) P-C4' energy: -28.532
flat angles C4'-P-C4' energy: -24.872
flat angles P-C4'-P energy: -17.361
tors. eta vs tors. theta energy: -40.483
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -545.480119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.480119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.596940 (E_RNA)
where:
Base-Base interactions energy: -389.846
where: short stacking energy: -151.868
Base-Backbone interact. energy: -0.001
local terms energy: -155.750392
where:
bonds (distance) C4'-P energy: -27.668
bonds (distance) P-C4' energy: -22.751
flat angles C4'-P-C4' energy: -30.580
flat angles P-C4'-P energy: -26.455
tors. eta vs tors. theta energy: -48.297
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: 8
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -533.291192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.291192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.508406 (E_RNA)
where:
Base-Base interactions energy: -366.339
where: short stacking energy: -138.799
Base-Backbone interact. energy: -0.172
local terms energy: -166.997441
where:
bonds (distance) C4'-P energy: -30.628
bonds (distance) P-C4' energy: -33.134
flat angles C4'-P-C4' energy: -33.109
flat angles P-C4'-P energy: -25.564
tors. eta vs tors. theta energy: -44.562
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: 3, replica: 9
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -517.997014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.997014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.263341 (E_RNA)
where:
Base-Base interactions energy: -363.742
where: short stacking energy: -138.060
Base-Backbone interact. energy: -0.004
local terms energy: -154.517186
where:
bonds (distance) C4'-P energy: -28.225
bonds (distance) P-C4' energy: -28.373
flat angles C4'-P-C4' energy: -31.172
flat angles P-C4'-P energy: -21.912
tors. eta vs tors. theta energy: -44.835
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: 484
Temperature: 1.050000
Total energy: -521.350962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.350962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.433797 (E_RNA)
where:
Base-Base interactions energy: -373.668
where: short stacking energy: -142.522
Base-Backbone interact. energy: -0.017
local terms energy: -147.748522
where:
bonds (distance) C4'-P energy: -26.667
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -31.235
flat angles P-C4'-P energy: -21.603
tors. eta vs tors. theta energy: -42.397
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: 5, replica: 5
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -529.077989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.077989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.222677 (E_RNA)
where:
Base-Base interactions energy: -372.825
where: short stacking energy: -141.584
Base-Backbone interact. energy: -0.128
local terms energy: -156.269535
where:
bonds (distance) C4'-P energy: -31.808
bonds (distance) P-C4' energy: -23.268
flat angles C4'-P-C4' energy: -28.765
flat angles P-C4'-P energy: -25.248
tors. eta vs tors. theta energy: -47.181
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: 10
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -510.650265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.650265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.039145 (E_RNA)
where:
Base-Base interactions energy: -362.936
where: short stacking energy: -147.141
Base-Backbone interact. energy: -0.014
local terms energy: -148.787568
where:
bonds (distance) C4'-P energy: -31.310
bonds (distance) P-C4' energy: -26.283
flat angles C4'-P-C4' energy: -30.038
flat angles P-C4'-P energy: -19.578
tors. eta vs tors. theta energy: -41.577
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -502.091101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.091101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.480704 (E_RNA)
where:
Base-Base interactions energy: -359.902
where: short stacking energy: -136.666
Base-Backbone interact. energy: -0.004
local terms energy: -142.575211
where:
bonds (distance) C4'-P energy: -20.631
bonds (distance) P-C4' energy: -24.131
flat angles C4'-P-C4' energy: -29.608
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -44.428
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -475.384224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.384224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.813751 (E_RNA)
where:
Base-Base interactions energy: -347.546
where: short stacking energy: -126.036
Base-Backbone interact. energy: -0.011
local terms energy: -128.338916
where:
bonds (distance) C4'-P energy: -19.547
bonds (distance) P-C4' energy: -15.797
flat angles C4'-P-C4' energy: -28.282
flat angles P-C4'-P energy: -23.116
tors. eta vs tors. theta energy: -41.597
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -477.892724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.892724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.607607 (E_RNA)
where:
Base-Base interactions energy: -345.906
where: short stacking energy: -128.910
Base-Backbone interact. energy: -0.024
local terms energy: -132.803667
where:
bonds (distance) C4'-P energy: -17.401
bonds (distance) P-C4' energy: -25.113
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -21.591
tors. eta vs tors. theta energy: -42.004
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -429.382501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.382501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.139512 (E_RNA)
where:
Base-Base interactions energy: -331.644
where: short stacking energy: -122.441
Base-Backbone interact. energy: 1.500
local terms energy: -99.994943
where:
bonds (distance) C4'-P energy: -19.217
bonds (distance) P-C4' energy: -11.978
flat angles C4'-P-C4' energy: -21.900
flat angles P-C4'-P energy: -14.554
tors. eta vs tors. theta energy: -32.346
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: 2
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -553.614988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.614988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.893730 (E_RNA)
where:
Base-Base interactions energy: -396.765
where: short stacking energy: -152.986
Base-Backbone interact. energy: -0.045
local terms energy: -157.083964
where:
bonds (distance) C4'-P energy: -27.891
bonds (distance) P-C4' energy: -27.946
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -23.231
tors. eta vs tors. theta energy: -48.568
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: 8
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -542.784250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.784250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.059692 (E_RNA)
where:
Base-Base interactions energy: -387.952
where: short stacking energy: -155.942
Base-Backbone interact. energy: -0.230
local terms energy: -155.899735
where:
bonds (distance) C4'-P energy: -24.048
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -26.580
flat angles P-C4'-P energy: -26.540
tors. eta vs tors. theta energy: -50.376
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -520.371016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.371016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.965785 (E_RNA)
where:
Base-Base interactions energy: -361.585
where: short stacking energy: -144.794
Base-Backbone interact. energy: -0.001
local terms energy: -159.379648
where:
bonds (distance) C4'-P energy: -26.139
bonds (distance) P-C4' energy: -29.982
flat angles C4'-P-C4' energy: -31.147
flat angles P-C4'-P energy: -25.929
tors. eta vs tors. theta energy: -46.183
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: 4, replica: 1
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -528.165125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.165125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.835419 (E_RNA)
where:
Base-Base interactions energy: -376.775
where: short stacking energy: -150.547
Base-Backbone interact. energy: 0.360
local terms energy: -152.420364
where:
bonds (distance) C4'-P energy: -22.042
bonds (distance) P-C4' energy: -20.498
flat angles C4'-P-C4' energy: -36.309
flat angles P-C4'-P energy: -23.318
tors. eta vs tors. theta energy: -50.254
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: 5, replica: 5
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -512.765471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.765471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.940509 (E_RNA)
where:
Base-Base interactions energy: -369.124
where: short stacking energy: -139.114
Base-Backbone interact. energy: -0.620
local terms energy: -143.196085
where:
bonds (distance) C4'-P energy: -21.118
bonds (distance) P-C4' energy: -26.951
flat angles C4'-P-C4' energy: -33.070
flat angles P-C4'-P energy: -18.854
tors. eta vs tors. theta energy: -43.203
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: 6
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -502.061808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.061808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.602357 (E_RNA)
where:
Base-Base interactions energy: -360.246
where: short stacking energy: -133.737
Base-Backbone interact. energy: -0.124
local terms energy: -142.232014
where:
bonds (distance) C4'-P energy: -22.656
bonds (distance) P-C4' energy: -24.494
flat angles C4'-P-C4' energy: -29.856
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -40.933
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: 485
Temperature: 1.200000
Total energy: -495.116213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.116213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.718305 (E_RNA)
where:
Base-Base interactions energy: -351.157
where: short stacking energy: -131.891
Base-Backbone interact. energy: -0.006
local terms energy: -145.645177
where:
bonds (distance) C4'-P energy: -22.489
bonds (distance) P-C4' energy: -28.796
flat angles C4'-P-C4' energy: -27.837
flat angles P-C4'-P energy: -21.738
tors. eta vs tors. theta energy: -44.785
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -486.057466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.057466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.327079 (E_RNA)
where:
Base-Base interactions energy: -347.602
where: short stacking energy: -136.427
Base-Backbone interact. energy: -0.025
local terms energy: -138.699846
where:
bonds (distance) C4'-P energy: -18.273
bonds (distance) P-C4' energy: -23.981
flat angles C4'-P-C4' energy: -30.160
flat angles P-C4'-P energy: -22.625
tors. eta vs tors. theta energy: -43.662
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: 485
Temperature: 1.300000
Total energy: -475.570184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.570184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.209880 (E_RNA)
where:
Base-Base interactions energy: -336.919
where: short stacking energy: -130.506
Base-Backbone interact. energy: -0.011
local terms energy: -139.279788
where:
bonds (distance) C4'-P energy: -20.436
bonds (distance) P-C4' energy: -30.510
flat angles C4'-P-C4' energy: -26.198
flat angles P-C4'-P energy: -15.757
tors. eta vs tors. theta energy: -46.379
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: 4
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -434.131856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.131856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.801685 (E_RNA)
where:
Base-Base interactions energy: -323.556
where: short stacking energy: -115.912
Base-Backbone interact. energy: -0.104
local terms energy: -111.141859
where:
bonds (distance) C4'-P energy: -16.640
bonds (distance) P-C4' energy: -23.936
flat angles C4'-P-C4' energy: -16.356
flat angles P-C4'-P energy: -19.219
tors. eta vs tors. theta energy: -34.991
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: 1, replica: 8
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -555.367070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.367070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.828829 (E_RNA)
where:
Base-Base interactions energy: -391.483
where: short stacking energy: -159.646
Base-Backbone interact. energy: -0.004
local terms energy: -164.342135
where:
bonds (distance) C4'-P energy: -27.683
bonds (distance) P-C4' energy: -29.616
flat angles C4'-P-C4' energy: -32.358
flat angles P-C4'-P energy: -23.002
tors. eta vs tors. theta energy: -51.684
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -542.243491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.243491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.490855 (E_RNA)
where:
Base-Base interactions energy: -379.446
where: short stacking energy: -148.522
Base-Backbone interact. energy: -0.210
local terms energy: -162.835086
where:
bonds (distance) C4'-P energy: -30.739
bonds (distance) P-C4' energy: -29.616
flat angles C4'-P-C4' energy: -31.131
flat angles P-C4'-P energy: -21.994
tors. eta vs tors. theta energy: -49.355
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -520.595155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.595155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.715414 (E_RNA)
where:
Base-Base interactions energy: -380.872
where: short stacking energy: -149.930
Base-Backbone interact. energy: -0.003
local terms energy: -139.840126
where:
bonds (distance) C4'-P energy: -22.805
bonds (distance) P-C4' energy: -28.660
flat angles C4'-P-C4' energy: -26.550
flat angles P-C4'-P energy: -15.626
tors. eta vs tors. theta energy: -46.199
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: 9
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -529.787865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.787865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.024298 (E_RNA)
where:
Base-Base interactions energy: -369.514
where: short stacking energy: -144.060
Base-Backbone interact. energy: -0.006
local terms energy: -161.504556
where:
bonds (distance) C4'-P energy: -25.635
bonds (distance) P-C4' energy: -28.155
flat angles C4'-P-C4' energy: -33.096
flat angles P-C4'-P energy: -25.701
tors. eta vs tors. theta energy: -48.918
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -504.863695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.863695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.467800 (E_RNA)
where:
Base-Base interactions energy: -360.243
where: short stacking energy: -142.715
Base-Backbone interact. energy: -0.001
local terms energy: -145.709239
where:
bonds (distance) C4'-P energy: -30.991
bonds (distance) P-C4' energy: -22.946
flat angles C4'-P-C4' energy: -27.900
flat angles P-C4'-P energy: -21.581
tors. eta vs tors. theta energy: -42.291
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -506.013135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.013135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.384881 (E_RNA)
where:
Base-Base interactions energy: -356.520
where: short stacking energy: -135.009
Base-Backbone interact. energy: 1.214
local terms energy: -151.078549
where:
bonds (distance) C4'-P energy: -26.638
bonds (distance) P-C4' energy: -28.535
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -18.746
tors. eta vs tors. theta energy: -44.646
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: 7
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -494.942714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.942714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.237189 (E_RNA)
where:
Base-Base interactions energy: -356.833
where: short stacking energy: -137.073
Base-Backbone interact. energy: 2.395
local terms energy: -140.798512
where:
bonds (distance) C4'-P energy: -31.092
bonds (distance) P-C4' energy: -27.153
flat angles C4'-P-C4' energy: -25.439
flat angles P-C4'-P energy: -17.033
tors. eta vs tors. theta energy: -40.082
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -487.861094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.861094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.121385 (E_RNA)
where:
Base-Base interactions energy: -352.257
where: short stacking energy: -137.180
Base-Backbone interact. energy: -0.309
local terms energy: -135.555540
where:
bonds (distance) C4'-P energy: -22.820
bonds (distance) P-C4' energy: -20.135
flat angles C4'-P-C4' energy: -23.688
flat angles P-C4'-P energy: -21.559
tors. eta vs tors. theta energy: -47.353
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -459.330006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.330006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.673243 (E_RNA)
where:
Base-Base interactions energy: -342.702
where: short stacking energy: -131.714
Base-Backbone interact. energy: -0.006
local terms energy: -116.965109
where:
bonds (distance) C4'-P energy: -13.799
bonds (distance) P-C4' energy: -22.809
flat angles C4'-P-C4' energy: -22.704
flat angles P-C4'-P energy: -13.438
tors. eta vs tors. theta energy: -44.215
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: 10, replica: 4
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -438.795022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.795022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.669463 (E_RNA)
where:
Base-Base interactions energy: -311.764
where: short stacking energy: -109.694
Base-Backbone interact. energy: -0.108
local terms energy: -127.797831
where:
bonds (distance) C4'-P energy: -20.883
bonds (distance) P-C4' energy: -27.980
flat angles C4'-P-C4' energy: -26.200
flat angles P-C4'-P energy: -13.529
tors. eta vs tors. theta energy: -39.206
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -550.732625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.732625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.797761 (E_RNA)
where:
Base-Base interactions energy: -386.933
where: short stacking energy: -150.760
Base-Backbone interact. energy: -0.018
local terms energy: -163.846149
where:
bonds (distance) C4'-P energy: -30.859
bonds (distance) P-C4' energy: -24.770
flat angles C4'-P-C4' energy: -33.298
flat angles P-C4'-P energy: -24.112
tors. eta vs tors. theta energy: -50.807
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -531.446653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.446653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.693370 (E_RNA)
where:
Base-Base interactions energy: -372.556
where: short stacking energy: -147.276
Base-Backbone interact. energy: -0.001
local terms energy: -159.136923
where:
bonds (distance) C4'-P energy: -27.656
bonds (distance) P-C4' energy: -27.607
flat angles C4'-P-C4' energy: -33.148
flat angles P-C4'-P energy: -24.805
tors. eta vs tors. theta energy: -45.921
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -551.797194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.797194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.149800 (E_RNA)
where:
Base-Base interactions energy: -392.087
where: short stacking energy: -152.468
Base-Backbone interact. energy: -0.002
local terms energy: -160.337381
where:
bonds (distance) C4'-P energy: -27.808
bonds (distance) P-C4' energy: -26.213
flat angles C4'-P-C4' energy: -33.328
flat angles P-C4'-P energy: -20.772
tors. eta vs tors. theta energy: -52.216
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -527.476297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.476297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.805461 (E_RNA)
where:
Base-Base interactions energy: -375.596
where: short stacking energy: -143.773
Base-Backbone interact. energy: -0.000
local terms energy: -152.208980
where:
bonds (distance) C4'-P energy: -18.990
bonds (distance) P-C4' energy: -27.575
flat angles C4'-P-C4' energy: -34.742
flat angles P-C4'-P energy: -22.425
tors. eta vs tors. theta energy: -48.476
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -512.979297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.979297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.189166 (E_RNA)
where:
Base-Base interactions energy: -370.493
where: short stacking energy: -139.112
Base-Backbone interact. energy: -0.195
local terms energy: -142.501593
where:
bonds (distance) C4'-P energy: -30.133
bonds (distance) P-C4' energy: -24.243
flat angles C4'-P-C4' energy: -27.208
flat angles P-C4'-P energy: -18.641
tors. eta vs tors. theta energy: -42.276
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: 7
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -511.426522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.426522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.801327 (E_RNA)
where:
Base-Base interactions energy: -370.805
where: short stacking energy: -138.285
Base-Backbone interact. energy: -0.004
local terms energy: -140.992482
where:
bonds (distance) C4'-P energy: -21.197
bonds (distance) P-C4' energy: -21.489
flat angles C4'-P-C4' energy: -25.703
flat angles P-C4'-P energy: -22.566
tors. eta vs tors. theta energy: -50.038
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -492.499305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.499305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.814969 (E_RNA)
where:
Base-Base interactions energy: -348.332
where: short stacking energy: -139.309
Base-Backbone interact. energy: -0.247
local terms energy: -144.235585
where:
bonds (distance) C4'-P energy: -21.188
bonds (distance) P-C4' energy: -28.515
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -15.369
tors. eta vs tors. theta energy: -46.026
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: 487
Temperature: 1.250000
Total energy: -477.253258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.253258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.597348 (E_RNA)
where:
Base-Base interactions energy: -343.440
where: short stacking energy: -125.116
Base-Backbone interact. energy: -0.011
local terms energy: -135.300736
where:
bonds (distance) C4'-P energy: -23.437
bonds (distance) P-C4' energy: -20.763
flat angles C4'-P-C4' energy: -26.203
flat angles P-C4'-P energy: -22.489
tors. eta vs tors. theta energy: -42.409
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -474.762074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.762074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.099192 (E_RNA)
where:
Base-Base interactions energy: -347.913
where: short stacking energy: -132.051
Base-Backbone interact. energy: -0.002
local terms energy: -127.183617
where:
bonds (distance) C4'-P energy: -15.969
bonds (distance) P-C4' energy: -18.187
flat angles C4'-P-C4' energy: -27.712
flat angles P-C4'-P energy: -23.053
tors. eta vs tors. theta energy: -42.261
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -433.396941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.396941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.096121 (E_RNA)
where:
Base-Base interactions energy: -316.371
where: short stacking energy: -116.452
Base-Backbone interact. energy: -0.043
local terms energy: -117.682849
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -14.195
flat angles C4'-P-C4' energy: -23.846
flat angles P-C4'-P energy: -17.170
tors. eta vs tors. theta energy: -38.293
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -539.911808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.911808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.353524 (E_RNA)
where:
Base-Base interactions energy: -387.513
where: short stacking energy: -156.429
Base-Backbone interact. energy: -0.021
local terms energy: -152.819544
where:
bonds (distance) C4'-P energy: -30.281
bonds (distance) P-C4' energy: -26.216
flat angles C4'-P-C4' energy: -27.585
flat angles P-C4'-P energy: -21.290
tors. eta vs tors. theta energy: -47.449
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: 1
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -539.819472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.819472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.419021 (E_RNA)
where:
Base-Base interactions energy: -386.890
where: short stacking energy: -152.302
Base-Backbone interact. energy: -0.054
local terms energy: -153.475127
where:
bonds (distance) C4'-P energy: -27.609
bonds (distance) P-C4' energy: -23.292
flat angles C4'-P-C4' energy: -29.244
flat angles P-C4'-P energy: -26.089
tors. eta vs tors. theta energy: -47.240
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: 3, replica: 9
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -529.303055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.303055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.440986 (E_RNA)
where:
Base-Base interactions energy: -381.803
where: short stacking energy: -148.526
Base-Backbone interact. energy: -0.003
local terms energy: -147.635793
where:
bonds (distance) C4'-P energy: -24.977
bonds (distance) P-C4' energy: -27.135
flat angles C4'-P-C4' energy: -30.476
flat angles P-C4'-P energy: -18.296
tors. eta vs tors. theta energy: -46.752
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: 4, replica: 2
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -520.649115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.649115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.801129 (E_RNA)
where:
Base-Base interactions energy: -373.286
where: short stacking energy: -140.604
Base-Backbone interact. energy: -0.002
local terms energy: -147.513023
where:
bonds (distance) C4'-P energy: -18.068
bonds (distance) P-C4' energy: -27.051
flat angles C4'-P-C4' energy: -28.783
flat angles P-C4'-P energy: -24.860
tors. eta vs tors. theta energy: -48.751
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: 5, replica: 7
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -516.681916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.681916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.913946 (E_RNA)
where:
Base-Base interactions energy: -364.521
where: short stacking energy: -135.848
Base-Backbone interact. energy: -0.488
local terms energy: -154.905271
where:
bonds (distance) C4'-P energy: -26.397
bonds (distance) P-C4' energy: -31.875
flat angles C4'-P-C4' energy: -25.177
flat angles P-C4'-P energy: -21.883
tors. eta vs tors. theta energy: -49.574
Dist. restrs. and SS energy: 3.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -515.224132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.224132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.384870 (E_RNA)
where:
Base-Base interactions energy: -363.318
where: short stacking energy: -140.424
Base-Backbone interact. energy: -0.009
local terms energy: -152.058417
where:
bonds (distance) C4'-P energy: -26.484
bonds (distance) P-C4' energy: -24.138
flat angles C4'-P-C4' energy: -31.114
flat angles P-C4'-P energy: -19.942
tors. eta vs tors. theta energy: -50.380
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -486.466482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.466482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.906576 (E_RNA)
where:
Base-Base interactions energy: -352.795
where: short stacking energy: -139.684
Base-Backbone interact. energy: -0.094
local terms energy: -134.017227
where:
bonds (distance) C4'-P energy: -22.185
bonds (distance) P-C4' energy: -23.053
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -14.594
tors. eta vs tors. theta energy: -45.090
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -498.922866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.922866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.264526 (E_RNA)
where:
Base-Base interactions energy: -374.203
where: short stacking energy: -144.069
Base-Backbone interact. energy: -0.537
local terms energy: -124.525068
where:
bonds (distance) C4'-P energy: -13.254
bonds (distance) P-C4' energy: -17.313
flat angles C4'-P-C4' energy: -26.646
flat angles P-C4'-P energy: -20.326
tors. eta vs tors. theta energy: -46.987
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -457.628290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.628290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.094950 (E_RNA)
where:
Base-Base interactions energy: -337.972
where: short stacking energy: -123.844
Base-Backbone interact. energy: -0.509
local terms energy: -119.613899
where:
bonds (distance) C4'-P energy: -20.678
bonds (distance) P-C4' energy: -16.901
flat angles C4'-P-C4' energy: -25.145
flat angles P-C4'-P energy: -20.253
tors. eta vs tors. theta energy: -36.637
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -476.321229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.321229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.404107 (E_RNA)
where:
Base-Base interactions energy: -341.148
where: short stacking energy: -121.272
Base-Backbone interact. energy: -0.002
local terms energy: -136.254231
where:
bonds (distance) C4'-P energy: -26.338
bonds (distance) P-C4' energy: -23.004
flat angles C4'-P-C4' energy: -28.511
flat angles P-C4'-P energy: -16.576
tors. eta vs tors. theta energy: -41.825
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: 1, replica: 8
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -547.423549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.423549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.497357 (E_RNA)
where:
Base-Base interactions energy: -389.916
where: short stacking energy: -153.049
Base-Backbone interact. energy: -0.022
local terms energy: -157.559539
where:
bonds (distance) C4'-P energy: -24.541
bonds (distance) P-C4' energy: -22.859
flat angles C4'-P-C4' energy: -34.107
flat angles P-C4'-P energy: -26.695
tors. eta vs tors. theta energy: -49.358
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: 2, replica: 9
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -533.355367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.355367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.617100 (E_RNA)
where:
Base-Base interactions energy: -368.892
where: short stacking energy: -142.093
Base-Backbone interact. energy: -0.268
local terms energy: -164.456900
where:
bonds (distance) C4'-P energy: -30.938
bonds (distance) P-C4' energy: -29.196
flat angles C4'-P-C4' energy: -33.201
flat angles P-C4'-P energy: -23.088
tors. eta vs tors. theta energy: -48.035
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: 489
Temperature: 1.000000
Total energy: -532.083153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.083153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.660355 (E_RNA)
where:
Base-Base interactions energy: -373.658
where: short stacking energy: -152.477
Base-Backbone interact. energy: -0.513
local terms energy: -158.489512
where:
bonds (distance) C4'-P energy: -29.410
bonds (distance) P-C4' energy: -28.171
flat angles C4'-P-C4' energy: -27.472
flat angles P-C4'-P energy: -25.441
tors. eta vs tors. theta energy: -47.996
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: 4, replica: 7
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -526.805523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.805523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.059981 (E_RNA)
where:
Base-Base interactions energy: -375.450
where: short stacking energy: -145.101
Base-Backbone interact. energy: 0.040
local terms energy: -151.649655
where:
bonds (distance) C4'-P energy: -25.950
bonds (distance) P-C4' energy: -28.909
flat angles C4'-P-C4' energy: -33.288
flat angles P-C4'-P energy: -15.919
tors. eta vs tors. theta energy: -47.584
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: 2
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -522.650998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.650998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.147340 (E_RNA)
where:
Base-Base interactions energy: -368.584
where: short stacking energy: -149.995
Base-Backbone interact. energy: -0.154
local terms energy: -154.408951
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -23.147
flat angles C4'-P-C4' energy: -33.790
flat angles P-C4'-P energy: -20.696
tors. eta vs tors. theta energy: -46.987
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: 6, replica: 6
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -515.884715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.884715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.076808 (E_RNA)
where:
Base-Base interactions energy: -365.134
where: short stacking energy: -142.513
Base-Backbone interact. energy: -0.012
local terms energy: -150.931281
where:
bonds (distance) C4'-P energy: -23.240
bonds (distance) P-C4' energy: -29.313
flat angles C4'-P-C4' energy: -32.841
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -43.486
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: 5
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -484.489688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.489688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.199245 (E_RNA)
where:
Base-Base interactions energy: -341.821
where: short stacking energy: -135.427
Base-Backbone interact. energy: -0.102
local terms energy: -143.379568
where:
bonds (distance) C4'-P energy: -23.877
bonds (distance) P-C4' energy: -26.106
flat angles C4'-P-C4' energy: -29.446
flat angles P-C4'-P energy: -19.704
tors. eta vs tors. theta energy: -44.245
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -486.546654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.546654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.190954 (E_RNA)
where:
Base-Base interactions energy: -354.457
where: short stacking energy: -142.256
Base-Backbone interact. energy: -0.180
local terms energy: -133.158059
where:
bonds (distance) C4'-P energy: -18.919
bonds (distance) P-C4' energy: -21.729
flat angles C4'-P-C4' energy: -27.183
flat angles P-C4'-P energy: -20.001
tors. eta vs tors. theta energy: -45.326
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -450.063312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.063312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.935629 (E_RNA)
where:
Base-Base interactions energy: -321.335
where: short stacking energy: -121.999
Base-Backbone interact. energy: -0.322
local terms energy: -129.278958
where:
bonds (distance) C4'-P energy: -24.058
bonds (distance) P-C4' energy: -26.043
flat angles C4'-P-C4' energy: -26.697
flat angles P-C4'-P energy: -18.259
tors. eta vs tors. theta energy: -34.223
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -482.106999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.106999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.694287 (E_RNA)
where:
Base-Base interactions energy: -355.842
where: short stacking energy: -128.401
Base-Backbone interact. energy: -0.320
local terms energy: -126.531408
where:
bonds (distance) C4'-P energy: -24.578
bonds (distance) P-C4' energy: -20.340
flat angles C4'-P-C4' energy: -23.840
flat angles P-C4'-P energy: -14.045
tors. eta vs tors. theta energy: -43.729
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: 1, replica: 8
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -539.162188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.162188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.407129 (E_RNA)
where:
Base-Base interactions energy: -380.210
where: short stacking energy: -152.351
Base-Backbone interact. energy: -0.126
local terms energy: -159.071686
where:
bonds (distance) C4'-P energy: -28.776
bonds (distance) P-C4' energy: -31.669
flat angles C4'-P-C4' energy: -30.321
flat angles P-C4'-P energy: -20.482
tors. eta vs tors. theta energy: -47.824
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -547.510712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.510712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.662306 (E_RNA)
where:
Base-Base interactions energy: -382.341
where: short stacking energy: -151.874
Base-Backbone interact. energy: -0.001
local terms energy: -165.320777
where:
bonds (distance) C4'-P energy: -29.567
bonds (distance) P-C4' energy: -29.913
flat angles C4'-P-C4' energy: -34.044
flat angles P-C4'-P energy: -24.442
tors. eta vs tors. theta energy: -47.355
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -529.710258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.710258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.850036 (E_RNA)
where:
Base-Base interactions energy: -373.389
where: short stacking energy: -146.868
Base-Backbone interact. energy: -0.001
local terms energy: -156.459902
where:
bonds (distance) C4'-P energy: -28.205
bonds (distance) P-C4' energy: -29.787
flat angles C4'-P-C4' energy: -29.010
flat angles P-C4'-P energy: -23.611
tors. eta vs tors. theta energy: -45.846
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: 7
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -532.307420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.307420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.535404 (E_RNA)
where:
Base-Base interactions energy: -373.646
where: short stacking energy: -150.133
Base-Backbone interact. energy: -0.010
local terms energy: -159.538921
where:
bonds (distance) C4'-P energy: -27.838
bonds (distance) P-C4' energy: -30.864
flat angles C4'-P-C4' energy: -30.168
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -48.109
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -521.457396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.457396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.706110 (E_RNA)
where:
Base-Base interactions energy: -368.907
where: short stacking energy: -147.500
Base-Backbone interact. energy: 0.314
local terms energy: -154.112760
where:
bonds (distance) C4'-P energy: -27.528
bonds (distance) P-C4' energy: -25.470
flat angles C4'-P-C4' energy: -28.719
flat angles P-C4'-P energy: -22.676
tors. eta vs tors. theta energy: -49.721
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -509.910471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.910471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.247861 (E_RNA)
where:
Base-Base interactions energy: -368.687
where: short stacking energy: -141.054
Base-Backbone interact. energy: -0.011
local terms energy: -141.549404
where:
bonds (distance) C4'-P energy: -17.570
bonds (distance) P-C4' energy: -32.256
flat angles C4'-P-C4' energy: -19.567
flat angles P-C4'-P energy: -21.166
tors. eta vs tors. theta energy: -50.992
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: 3
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -506.967362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.967362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.310576 (E_RNA)
where:
Base-Base interactions energy: -365.529
where: short stacking energy: -141.956
Base-Backbone interact. energy: -0.008
local terms energy: -141.774158
where:
bonds (distance) C4'-P energy: -22.561
bonds (distance) P-C4' energy: -22.179
flat angles C4'-P-C4' energy: -27.629
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -47.941
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: 5
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -484.331196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.331196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.569340 (E_RNA)
where:
Base-Base interactions energy: -340.793
where: short stacking energy: -123.953
Base-Backbone interact. energy: -0.343
local terms energy: -143.433285
where:
bonds (distance) C4'-P energy: -24.600
bonds (distance) P-C4' energy: -22.484
flat angles C4'-P-C4' energy: -32.630
flat angles P-C4'-P energy: -21.307
tors. eta vs tors. theta energy: -42.413
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -493.966810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.966810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.427262 (E_RNA)
where:
Base-Base interactions energy: -351.340
where: short stacking energy: -133.630
Base-Backbone interact. energy: -0.163
local terms energy: -142.923631
where:
bonds (distance) C4'-P energy: -27.560
bonds (distance) P-C4' energy: -22.458
flat angles C4'-P-C4' energy: -31.169
flat angles P-C4'-P energy: -17.174
tors. eta vs tors. theta energy: -44.562
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: 10, replica: 4
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -443.565036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.565036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.984785 (E_RNA)
where:
Base-Base interactions energy: -313.581
where: short stacking energy: -113.014
Base-Backbone interact. energy: -0.093
local terms energy: -130.473993
where:
bonds (distance) C4'-P energy: -25.125
bonds (distance) P-C4' energy: -28.156
flat angles C4'-P-C4' energy: -21.338
flat angles P-C4'-P energy: -21.124
tors. eta vs tors. theta energy: -34.731
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -543.270269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.270269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.566574 (E_RNA)
where:
Base-Base interactions energy: -371.184
where: short stacking energy: -146.698
Base-Backbone interact. energy: -0.002
local terms energy: -172.380212
where:
bonds (distance) C4'-P energy: -32.070
bonds (distance) P-C4' energy: -31.968
flat angles C4'-P-C4' energy: -34.437
flat angles P-C4'-P energy: -24.166
tors. eta vs tors. theta energy: -49.739
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: 1
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -547.672403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.672403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.854353 (E_RNA)
where:
Base-Base interactions energy: -382.344
where: short stacking energy: -144.737
Base-Backbone interact. energy: -0.003
local terms energy: -165.507441
where:
bonds (distance) C4'-P energy: -24.265
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -30.386
flat angles P-C4'-P energy: -27.384
tors. eta vs tors. theta energy: -49.715
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: 9
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -529.893192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.893192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.078941 (E_RNA)
where:
Base-Base interactions energy: -370.132
where: short stacking energy: -144.476
Base-Backbone interact. energy: -0.002
local terms energy: -159.945111
where:
bonds (distance) C4'-P energy: -28.386
bonds (distance) P-C4' energy: -24.892
flat angles C4'-P-C4' energy: -35.024
flat angles P-C4'-P energy: -24.303
tors. eta vs tors. theta energy: -47.340
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: 7
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -527.726030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.726030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.779103 (E_RNA)
where:
Base-Base interactions energy: -372.498
where: short stacking energy: -142.286
Base-Backbone interact. energy: -0.002
local terms energy: -155.279468
where:
bonds (distance) C4'-P energy: -24.937
bonds (distance) P-C4' energy: -28.006
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -24.900
tors. eta vs tors. theta energy: -47.134
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: 6
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -519.817837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.817837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.955121 (E_RNA)
where:
Base-Base interactions energy: -374.267
where: short stacking energy: -147.575
Base-Backbone interact. energy: -0.019
local terms energy: -145.668560
where:
bonds (distance) C4'-P energy: -27.220
bonds (distance) P-C4' energy: -16.097
flat angles C4'-P-C4' energy: -33.377
flat angles P-C4'-P energy: -22.799
tors. eta vs tors. theta energy: -46.176
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -501.993523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.993523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.263776 (E_RNA)
where:
Base-Base interactions energy: -366.238
where: short stacking energy: -139.622
Base-Backbone interact. energy: -0.012
local terms energy: -136.013445
where:
bonds (distance) C4'-P energy: -21.846
bonds (distance) P-C4' energy: -23.348
flat angles C4'-P-C4' energy: -29.033
flat angles P-C4'-P energy: -19.238
tors. eta vs tors. theta energy: -42.550
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: 491
Temperature: 1.200000
Total energy: -496.429514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.429514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.982601 (E_RNA)
where:
Base-Base interactions energy: -354.752
where: short stacking energy: -141.395
Base-Backbone interact. energy: -0.079
local terms energy: -142.151718
where:
bonds (distance) C4'-P energy: -22.860
bonds (distance) P-C4' energy: -28.762
flat angles C4'-P-C4' energy: -27.450
flat angles P-C4'-P energy: -19.021
tors. eta vs tors. theta energy: -44.058
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -484.619837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.619837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.153424 (E_RNA)
where:
Base-Base interactions energy: -340.388
where: short stacking energy: -127.227
Base-Backbone interact. energy: -0.097
local terms energy: -144.668550
where:
bonds (distance) C4'-P energy: -22.042
bonds (distance) P-C4' energy: -27.245
flat angles C4'-P-C4' energy: -33.359
flat angles P-C4'-P energy: -20.285
tors. eta vs tors. theta energy: -41.739
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -488.537872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.537872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.697660 (E_RNA)
where:
Base-Base interactions energy: -356.801
where: short stacking energy: -138.681
Base-Backbone interact. energy: -0.009
local terms energy: -132.591751
where:
bonds (distance) C4'-P energy: -26.360
bonds (distance) P-C4' energy: -20.732
flat angles C4'-P-C4' energy: -24.165
flat angles P-C4'-P energy: -14.021
tors. eta vs tors. theta energy: -47.314
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -437.231412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.231412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.861475 (E_RNA)
where:
Base-Base interactions energy: -326.735
where: short stacking energy: -122.652
Base-Backbone interact. energy: -0.281
local terms energy: -111.845693
where:
bonds (distance) C4'-P energy: -12.783
bonds (distance) P-C4' energy: -21.889
flat angles C4'-P-C4' energy: -27.122
flat angles P-C4'-P energy: -14.716
tors. eta vs tors. theta energy: -35.335
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: 1
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -548.204968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.204968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.637267 (E_RNA)
where:
Base-Base interactions energy: -393.991
where: short stacking energy: -149.519
Base-Backbone interact. energy: -0.239
local terms energy: -155.407171
where:
bonds (distance) C4'-P energy: -29.121
bonds (distance) P-C4' energy: -27.597
flat angles C4'-P-C4' energy: -25.521
flat angles P-C4'-P energy: -23.992
tors. eta vs tors. theta energy: -49.177
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -540.037821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.037821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.894587 (E_RNA)
where:
Base-Base interactions energy: -384.302
where: short stacking energy: -150.632
Base-Backbone interact. energy: -0.189
local terms energy: -156.576548
where:
bonds (distance) C4'-P energy: -30.681
bonds (distance) P-C4' energy: -26.595
flat angles C4'-P-C4' energy: -30.976
flat angles P-C4'-P energy: -21.808
tors. eta vs tors. theta energy: -46.517
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -527.153486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.153486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.395797 (E_RNA)
where:
Base-Base interactions energy: -377.573
where: short stacking energy: -144.978
Base-Backbone interact. energy: -0.278
local terms energy: -149.545030
where:
bonds (distance) C4'-P energy: -26.863
bonds (distance) P-C4' energy: -27.303
flat angles C4'-P-C4' energy: -24.904
flat angles P-C4'-P energy: -22.115
tors. eta vs tors. theta energy: -48.360
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -524.019240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.019240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.875648 (E_RNA)
where:
Base-Base interactions energy: -372.928
where: short stacking energy: -141.156
Base-Backbone interact. energy: -0.002
local terms energy: -151.945823
where:
bonds (distance) C4'-P energy: -27.966
bonds (distance) P-C4' energy: -23.007
flat angles C4'-P-C4' energy: -30.079
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -46.672
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: 5, replica: 6
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -519.508633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.508633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.669154 (E_RNA)
where:
Base-Base interactions energy: -367.822
where: short stacking energy: -141.662
Base-Backbone interact. energy: -0.002
local terms energy: -151.845498
where:
bonds (distance) C4'-P energy: -23.004
bonds (distance) P-C4' energy: -26.711
flat angles C4'-P-C4' energy: -30.603
flat angles P-C4'-P energy: -24.447
tors. eta vs tors. theta energy: -47.080
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: 3
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -499.242191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.242191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.833319 (E_RNA)
where:
Base-Base interactions energy: -356.163
where: short stacking energy: -138.861
Base-Backbone interact. energy: -0.005
local terms energy: -144.197289
where:
bonds (distance) C4'-P energy: -24.498
bonds (distance) P-C4' energy: -28.616
flat angles C4'-P-C4' energy: -25.629
flat angles P-C4'-P energy: -19.330
tors. eta vs tors. theta energy: -46.123
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -496.324577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.324577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.038220 (E_RNA)
where:
Base-Base interactions energy: -354.686
where: short stacking energy: -139.886
Base-Backbone interact. energy: -0.013
local terms energy: -142.339554
where:
bonds (distance) C4'-P energy: -19.039
bonds (distance) P-C4' energy: -25.336
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -21.306
tors. eta vs tors. theta energy: -44.453
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: 2
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -494.720717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.720717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.154055 (E_RNA)
where:
Base-Base interactions energy: -354.535
where: short stacking energy: -132.019
Base-Backbone interact. energy: -0.005
local terms energy: -140.614368
where:
bonds (distance) C4'-P energy: -19.755
bonds (distance) P-C4' energy: -26.239
flat angles C4'-P-C4' energy: -28.509
flat angles P-C4'-P energy: -18.802
tors. eta vs tors. theta energy: -47.310
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -448.260203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.260203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.123269 (E_RNA)
where:
Base-Base interactions energy: -322.061
where: short stacking energy: -116.247
Base-Backbone interact. energy: -0.460
local terms energy: -126.601570
where:
bonds (distance) C4'-P energy: -19.376
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -20.742
flat angles P-C4'-P energy: -22.209
tors. eta vs tors. theta energy: -36.168
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -469.061822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.061822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.868378 (E_RNA)
where:
Base-Base interactions energy: -323.848
where: short stacking energy: -128.841
Base-Backbone interact. energy: -0.048
local terms energy: -145.972032
where:
bonds (distance) C4'-P energy: -30.142
bonds (distance) P-C4' energy: -20.490
flat angles C4'-P-C4' energy: -27.360
flat angles P-C4'-P energy: -19.130
tors. eta vs tors. theta energy: -48.849
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: 1
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -548.265921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.265921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.095697 (E_RNA)
where:
Base-Base interactions energy: -378.401
where: short stacking energy: -143.827
Base-Backbone interact. energy: -0.001
local terms energy: -170.693564
where:
bonds (distance) C4'-P energy: -31.082
bonds (distance) P-C4' energy: -29.011
flat angles C4'-P-C4' energy: -34.609
flat angles P-C4'-P energy: -26.964
tors. eta vs tors. theta energy: -49.027
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: 2, replica: 9
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -552.268299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.268299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.549297 (E_RNA)
where:
Base-Base interactions energy: -385.900
where: short stacking energy: -149.961
Base-Backbone interact. energy: -0.002
local terms energy: -166.647364
where:
bonds (distance) C4'-P energy: -31.344
bonds (distance) P-C4' energy: -29.999
flat angles C4'-P-C4' energy: -32.452
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -49.124
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -526.723176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.723176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.881030 (E_RNA)
where:
Base-Base interactions energy: -380.920
where: short stacking energy: -147.548
Base-Backbone interact. energy: -0.008
local terms energy: -145.953238
where:
bonds (distance) C4'-P energy: -20.073
bonds (distance) P-C4' energy: -24.919
flat angles C4'-P-C4' energy: -28.954
flat angles P-C4'-P energy: -25.746
tors. eta vs tors. theta energy: -46.260
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: 4, replica: 6
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -531.876143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.876143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.129423 (E_RNA)
where:
Base-Base interactions energy: -375.899
where: short stacking energy: -147.288
Base-Backbone interact. energy: -0.004
local terms energy: -156.226514
where:
bonds (distance) C4'-P energy: -21.528
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -31.399
flat angles P-C4'-P energy: -24.334
tors. eta vs tors. theta energy: -48.848
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: 493
Temperature: 1.100000
Total energy: -513.329399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.329399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.037118 (E_RNA)
where:
Base-Base interactions energy: -366.311
where: short stacking energy: -135.713
Base-Backbone interact. energy: -0.056
local terms energy: -147.670142
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -23.696
flat angles C4'-P-C4' energy: -27.070
flat angles P-C4'-P energy: -20.086
tors. eta vs tors. theta energy: -48.228
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: 3
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -508.796927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.796927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.170833 (E_RNA)
where:
Base-Base interactions energy: -367.375
where: short stacking energy: -138.729
Base-Backbone interact. energy: -0.068
local terms energy: -141.832769
where:
bonds (distance) C4'-P energy: -24.041
bonds (distance) P-C4' energy: -29.039
flat angles C4'-P-C4' energy: -25.531
flat angles P-C4'-P energy: -18.979
tors. eta vs tors. theta energy: -44.243
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -498.696178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.696178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.022935 (E_RNA)
where:
Base-Base interactions energy: -355.577
where: short stacking energy: -142.860
Base-Backbone interact. energy: -0.035
local terms energy: -143.410834
where:
bonds (distance) C4'-P energy: -29.110
bonds (distance) P-C4' energy: -21.391
flat angles C4'-P-C4' energy: -27.163
flat angles P-C4'-P energy: -20.831
tors. eta vs tors. theta energy: -44.917
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: 2
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -486.832536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.832536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.326798 (E_RNA)
where:
Base-Base interactions energy: -358.441
where: short stacking energy: -131.755
Base-Backbone interact. energy: -0.138
local terms energy: -128.747785
where:
bonds (distance) C4'-P energy: -23.243
bonds (distance) P-C4' energy: -21.159
flat angles C4'-P-C4' energy: -28.401
flat angles P-C4'-P energy: -9.553
tors. eta vs tors. theta energy: -46.393
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: 4
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -443.595111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.595111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.567654 (E_RNA)
where:
Base-Base interactions energy: -327.310
where: short stacking energy: -116.775
Base-Backbone interact. energy: 0.037
local terms energy: -117.294637
where:
bonds (distance) C4'-P energy: -10.555
bonds (distance) P-C4' energy: -21.511
flat angles C4'-P-C4' energy: -26.404
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -37.909
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -484.062439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.062439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.320303 (E_RNA)
where:
Base-Base interactions energy: -352.638
where: short stacking energy: -136.014
Base-Backbone interact. energy: -0.141
local terms energy: -131.540970
where:
bonds (distance) C4'-P energy: -15.623
bonds (distance) P-C4' energy: -21.520
flat angles C4'-P-C4' energy: -27.312
flat angles P-C4'-P energy: -25.361
tors. eta vs tors. theta energy: -41.725
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -553.204481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.204481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.679775 (E_RNA)
where:
Base-Base interactions energy: -385.942
where: short stacking energy: -150.529
Base-Backbone interact. energy: -0.001
local terms energy: -167.736573
where:
bonds (distance) C4'-P energy: -30.197
bonds (distance) P-C4' energy: -32.756
flat angles C4'-P-C4' energy: -32.620
flat angles P-C4'-P energy: -23.330
tors. eta vs tors. theta energy: -48.833
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -549.577272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.577272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.348262 (E_RNA)
where:
Base-Base interactions energy: -387.116
where: short stacking energy: -148.466
Base-Backbone interact. energy: -0.576
local terms energy: -162.655473
where:
bonds (distance) C4'-P energy: -28.651
bonds (distance) P-C4' energy: -30.185
flat angles C4'-P-C4' energy: -27.377
flat angles P-C4'-P energy: -28.063
tors. eta vs tors. theta energy: -48.380
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -535.248534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.248534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.206162 (E_RNA)
where:
Base-Base interactions energy: -381.216
where: short stacking energy: -148.625
Base-Backbone interact. energy: -0.000
local terms energy: -154.989369
where:
bonds (distance) C4'-P energy: -26.482
bonds (distance) P-C4' energy: -27.397
flat angles C4'-P-C4' energy: -33.034
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -45.498
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: 4, replica: 8
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -533.093108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.093108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.351532 (E_RNA)
where:
Base-Base interactions energy: -378.138
where: short stacking energy: -143.603
Base-Backbone interact. energy: -0.006
local terms energy: -155.207274
where:
bonds (distance) C4'-P energy: -27.440
bonds (distance) P-C4' energy: -30.194
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -22.861
tors. eta vs tors. theta energy: -44.911
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -513.089720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.089720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.561083 (E_RNA)
where:
Base-Base interactions energy: -360.674
where: short stacking energy: -141.651
Base-Backbone interact. energy: -0.093
local terms energy: -152.794548
where:
bonds (distance) C4'-P energy: -25.552
bonds (distance) P-C4' energy: -25.764
flat angles C4'-P-C4' energy: -34.438
flat angles P-C4'-P energy: -19.223
tors. eta vs tors. theta energy: -47.818
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: 6, replica: 7
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -505.807834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.807834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.724818 (E_RNA)
where:
Base-Base interactions energy: -369.226
where: short stacking energy: -142.058
Base-Backbone interact. energy: -0.083
local terms energy: -138.953556
where:
bonds (distance) C4'-P energy: -22.656
bonds (distance) P-C4' energy: -28.365
flat angles C4'-P-C4' energy: -25.080
flat angles P-C4'-P energy: -17.044
tors. eta vs tors. theta energy: -45.808
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -493.950561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.950561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.233905 (E_RNA)
where:
Base-Base interactions energy: -351.929
where: short stacking energy: -138.140
Base-Backbone interact. energy: -0.003
local terms energy: -142.302168
where:
bonds (distance) C4'-P energy: -23.631
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -29.666
flat angles P-C4'-P energy: -16.090
tors. eta vs tors. theta energy: -45.368
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: 10
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -479.286637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.286637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.912961 (E_RNA)
where:
Base-Base interactions energy: -347.030
where: short stacking energy: -135.930
Base-Backbone interact. energy: -0.829
local terms energy: -132.463874
where:
bonds (distance) C4'-P energy: -21.731
bonds (distance) P-C4' energy: -14.886
flat angles C4'-P-C4' energy: -27.729
flat angles P-C4'-P energy: -26.145
tors. eta vs tors. theta energy: -41.973
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -487.793923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.793923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.252429 (E_RNA)
where:
Base-Base interactions energy: -348.270
where: short stacking energy: -135.271
Base-Backbone interact. energy: -0.014
local terms energy: -139.967882
where:
bonds (distance) C4'-P energy: -25.385
bonds (distance) P-C4' energy: -17.870
flat angles C4'-P-C4' energy: -28.900
flat angles P-C4'-P energy: -19.986
tors. eta vs tors. theta energy: -47.827
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: 10, replica: 4
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -421.854437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.854437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.113305 (E_RNA)
where:
Base-Base interactions energy: -297.152
where: short stacking energy: -114.358
Base-Backbone interact. energy: -0.086
local terms energy: -126.874824
where:
bonds (distance) C4'-P energy: -23.143
bonds (distance) P-C4' energy: -22.113
flat angles C4'-P-C4' energy: -27.159
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -32.237
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -548.089347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.089347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.669881 (E_RNA)
where:
Base-Base interactions energy: -386.112
where: short stacking energy: -151.928
Base-Backbone interact. energy: -0.001
local terms energy: -162.557026
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -30.526
flat angles C4'-P-C4' energy: -30.668
flat angles P-C4'-P energy: -23.967
tors. eta vs tors. theta energy: -49.679
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -535.873160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.873160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.233549 (E_RNA)
where:
Base-Base interactions energy: -379.312
where: short stacking energy: -147.275
Base-Backbone interact. energy: -0.727
local terms energy: -157.063355
where:
bonds (distance) C4'-P energy: -26.736
bonds (distance) P-C4' energy: -27.702
flat angles C4'-P-C4' energy: -33.066
flat angles P-C4'-P energy: -23.031
tors. eta vs tors. theta energy: -46.529
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -533.381138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.381138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.839920 (E_RNA)
where:
Base-Base interactions energy: -381.099
where: short stacking energy: -146.505
Base-Backbone interact. energy: -0.099
local terms energy: -152.642199
where:
bonds (distance) C4'-P energy: -21.786
bonds (distance) P-C4' energy: -32.376
flat angles C4'-P-C4' energy: -30.584
flat angles P-C4'-P energy: -23.236
tors. eta vs tors. theta energy: -44.661
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -511.723038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.723038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.694214 (E_RNA)
where:
Base-Base interactions energy: -371.131
where: short stacking energy: -144.550
Base-Backbone interact. energy: -0.030
local terms energy: -142.532895
where:
bonds (distance) C4'-P energy: -27.155
bonds (distance) P-C4' energy: -21.330
flat angles C4'-P-C4' energy: -22.836
flat angles P-C4'-P energy: -23.593
tors. eta vs tors. theta energy: -47.618
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -523.791850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.791850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.880308 (E_RNA)
where:
Base-Base interactions energy: -371.975
where: short stacking energy: -150.422
Base-Backbone interact. energy: -0.002
local terms energy: -151.903796
where:
bonds (distance) C4'-P energy: -24.564
bonds (distance) P-C4' energy: -27.242
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -22.472
tors. eta vs tors. theta energy: -48.039
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: 2
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -511.806490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.806490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.073291 (E_RNA)
where:
Base-Base interactions energy: -363.428
where: short stacking energy: -143.527
Base-Backbone interact. energy: -0.193
local terms energy: -148.452387
where:
bonds (distance) C4'-P energy: -17.948
bonds (distance) P-C4' energy: -30.061
flat angles C4'-P-C4' energy: -31.244
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -47.773
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -490.401809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.401809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.648994 (E_RNA)
where:
Base-Base interactions energy: -349.301
where: short stacking energy: -127.556
Base-Backbone interact. energy: -0.287
local terms energy: -143.526972
where:
bonds (distance) C4'-P energy: -24.254
bonds (distance) P-C4' energy: -20.415
flat angles C4'-P-C4' energy: -30.698
flat angles P-C4'-P energy: -22.310
tors. eta vs tors. theta energy: -45.850
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -487.596099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.596099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.646950 (E_RNA)
where:
Base-Base interactions energy: -350.211
where: short stacking energy: -137.105
Base-Backbone interact. energy: -0.248
local terms energy: -138.187947
where:
bonds (distance) C4'-P energy: -27.596
bonds (distance) P-C4' energy: -22.472
flat angles C4'-P-C4' energy: -27.773
flat angles P-C4'-P energy: -14.528
tors. eta vs tors. theta energy: -45.819
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -492.597035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.597035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.892707 (E_RNA)
where:
Base-Base interactions energy: -349.722
where: short stacking energy: -133.116
Base-Backbone interact. energy: -0.011
local terms energy: -143.867638
where:
bonds (distance) C4'-P energy: -23.677
bonds (distance) P-C4' energy: -23.321
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -24.749
tors. eta vs tors. theta energy: -43.357
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -421.279667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.279667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.509569 (E_RNA)
where:
Base-Base interactions energy: -297.295
where: short stacking energy: -99.890
Base-Backbone interact. energy: 0.058
local terms energy: -125.271927
where:
bonds (distance) C4'-P energy: -18.471
bonds (distance) P-C4' energy: -27.553
flat angles C4'-P-C4' energy: -28.859
flat angles P-C4'-P energy: -19.413
tors. eta vs tors. theta energy: -30.976
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -551.229858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.229858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.500931 (E_RNA)
where:
Base-Base interactions energy: -380.691
where: short stacking energy: -150.749
Base-Backbone interact. energy: -0.008
local terms energy: -170.802633
where:
bonds (distance) C4'-P energy: -28.969
bonds (distance) P-C4' energy: -30.567
flat angles C4'-P-C4' energy: -33.490
flat angles P-C4'-P energy: -27.033
tors. eta vs tors. theta energy: -50.743
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: 6
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -557.416559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.416559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.684248 (E_RNA)
where:
Base-Base interactions energy: -390.273
where: short stacking energy: -155.056
Base-Backbone interact. energy: -0.612
local terms energy: -166.799957
where:
bonds (distance) C4'-P energy: -28.470
bonds (distance) P-C4' energy: -33.488
flat angles C4'-P-C4' energy: -30.941
flat angles P-C4'-P energy: -26.089
tors. eta vs tors. theta energy: -47.813
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -525.960906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.960906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.804353 (E_RNA)
where:
Base-Base interactions energy: -372.017
where: short stacking energy: -144.143
Base-Backbone interact. energy: -0.014
local terms energy: -154.773198
where:
bonds (distance) C4'-P energy: -25.375
bonds (distance) P-C4' energy: -31.857
flat angles C4'-P-C4' energy: -26.773
flat angles P-C4'-P energy: -26.189
tors. eta vs tors. theta energy: -44.580
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -514.805433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.805433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.987593 (E_RNA)
where:
Base-Base interactions energy: -352.248
where: short stacking energy: -135.313
Base-Backbone interact. energy: -0.015
local terms energy: -162.724914
where:
bonds (distance) C4'-P energy: -29.078
bonds (distance) P-C4' energy: -34.445
flat angles C4'-P-C4' energy: -32.783
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -44.134
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: 8
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -515.445874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.445874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.661580 (E_RNA)
where:
Base-Base interactions energy: -366.661
where: short stacking energy: -142.484
Base-Backbone interact. energy: -0.021
local terms energy: -149.979306
where:
bonds (distance) C4'-P energy: -18.467
bonds (distance) P-C4' energy: -29.662
flat angles C4'-P-C4' energy: -33.449
flat angles P-C4'-P energy: -22.443
tors. eta vs tors. theta energy: -45.959
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -503.363875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.363875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.054717 (E_RNA)
where:
Base-Base interactions energy: -357.398
where: short stacking energy: -132.969
Base-Backbone interact. energy: -0.113
local terms energy: -146.544381
where:
bonds (distance) C4'-P energy: -30.224
bonds (distance) P-C4' energy: -26.834
flat angles C4'-P-C4' energy: -30.208
flat angles P-C4'-P energy: -16.052
tors. eta vs tors. theta energy: -43.226
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: 10
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -511.813341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.813341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.326977 (E_RNA)
where:
Base-Base interactions energy: -360.285
where: short stacking energy: -139.671
Base-Backbone interact. energy: -0.018
local terms energy: -152.024127
where:
bonds (distance) C4'-P energy: -25.043
bonds (distance) P-C4' energy: -26.201
flat angles C4'-P-C4' energy: -30.419
flat angles P-C4'-P energy: -24.805
tors. eta vs tors. theta energy: -45.556
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -479.946080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.946080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.214819 (E_RNA)
where:
Base-Base interactions energy: -348.613
where: short stacking energy: -133.371
Base-Backbone interact. energy: -0.578
local terms energy: -131.263845
where:
bonds (distance) C4'-P energy: -22.548
bonds (distance) P-C4' energy: -24.285
flat angles C4'-P-C4' energy: -22.015
flat angles P-C4'-P energy: -18.038
tors. eta vs tors. theta energy: -44.378
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -492.819683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.819683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.685779 (E_RNA)
where:
Base-Base interactions energy: -353.557
where: short stacking energy: -137.911
Base-Backbone interact. energy: -0.010
local terms energy: -141.489737
where:
bonds (distance) C4'-P energy: -26.403
bonds (distance) P-C4' energy: -22.589
flat angles C4'-P-C4' energy: -27.960
flat angles P-C4'-P energy: -19.526
tors. eta vs tors. theta energy: -45.012
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -428.465632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.465632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.170102 (E_RNA)
where:
Base-Base interactions energy: -310.731
where: short stacking energy: -104.605
Base-Backbone interact. energy: -0.576
local terms energy: -117.862313
where:
bonds (distance) C4'-P energy: -23.609
bonds (distance) P-C4' energy: -26.063
flat angles C4'-P-C4' energy: -21.725
flat angles P-C4'-P energy: -16.349
tors. eta vs tors. theta energy: -30.116
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -549.675386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.675386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.103534 (E_RNA)
where:
Base-Base interactions energy: -386.335
where: short stacking energy: -148.072
Base-Backbone interact. energy: -0.289
local terms energy: -163.479075
where:
bonds (distance) C4'-P energy: -30.214
bonds (distance) P-C4' energy: -27.439
flat angles C4'-P-C4' energy: -33.789
flat angles P-C4'-P energy: -26.280
tors. eta vs tors. theta energy: -45.757
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -538.291405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.291405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.482574 (E_RNA)
where:
Base-Base interactions energy: -380.192
where: short stacking energy: -149.986
Base-Backbone interact. energy: -0.287
local terms energy: -159.003447
where:
bonds (distance) C4'-P energy: -24.129
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -32.605
flat angles P-C4'-P energy: -22.645
tors. eta vs tors. theta energy: -50.564
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -532.145168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.145168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.263128 (E_RNA)
where:
Base-Base interactions energy: -377.003
where: short stacking energy: -150.328
Base-Backbone interact. energy: -0.005
local terms energy: -155.255228
where:
bonds (distance) C4'-P energy: -21.659
bonds (distance) P-C4' energy: -29.723
flat angles C4'-P-C4' energy: -29.956
flat angles P-C4'-P energy: -24.747
tors. eta vs tors. theta energy: -49.170
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: 9
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -517.499011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.499011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.860502 (E_RNA)
where:
Base-Base interactions energy: -372.287
where: short stacking energy: -144.663
Base-Backbone interact. energy: -0.001
local terms energy: -145.572857
where:
bonds (distance) C4'-P energy: -20.353
bonds (distance) P-C4' energy: -20.542
flat angles C4'-P-C4' energy: -32.447
flat angles P-C4'-P energy: -24.406
tors. eta vs tors. theta energy: -47.825
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: 8
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -522.222878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.222878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.910549 (E_RNA)
where:
Base-Base interactions energy: -369.442
where: short stacking energy: -142.765
Base-Backbone interact. energy: -0.086
local terms energy: -153.382168
where:
bonds (distance) C4'-P energy: -31.496
bonds (distance) P-C4' energy: -29.101
flat angles C4'-P-C4' energy: -26.225
flat angles P-C4'-P energy: -17.853
tors. eta vs tors. theta energy: -48.707
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -510.823520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.823520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.969300 (E_RNA)
where:
Base-Base interactions energy: -354.782
where: short stacking energy: -133.504
Base-Backbone interact. energy: -0.007
local terms energy: -156.857924
where:
bonds (distance) C4'-P energy: -29.103
bonds (distance) P-C4' energy: -27.668
flat angles C4'-P-C4' energy: -33.126
flat angles P-C4'-P energy: -23.030
tors. eta vs tors. theta energy: -43.931
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -507.065704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.065704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.343002 (E_RNA)
where:
Base-Base interactions energy: -350.098
where: short stacking energy: -131.324
Base-Backbone interact. energy: -0.006
local terms energy: -157.348522
where:
bonds (distance) C4'-P energy: -27.629
bonds (distance) P-C4' energy: -27.150
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -24.501
tors. eta vs tors. theta energy: -48.823
Dist. restrs. and SS energy: 0.277 (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: 5
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -489.459506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.459506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.890777 (E_RNA)
where:
Base-Base interactions energy: -350.596
where: short stacking energy: -134.536
Base-Backbone interact. energy: -0.039
local terms energy: -142.678935
where:
bonds (distance) C4'-P energy: -21.934
bonds (distance) P-C4' energy: -31.446
flat angles C4'-P-C4' energy: -26.906
flat angles P-C4'-P energy: -14.379
tors. eta vs tors. theta energy: -48.015
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.423 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -485.323310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.323310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.713256 (E_RNA)
where:
Base-Base interactions energy: -342.570
where: short stacking energy: -125.302
Base-Backbone interact. energy: -0.086
local terms energy: -143.057105
where:
bonds (distance) C4'-P energy: -20.977
bonds (distance) P-C4' energy: -23.918
flat angles C4'-P-C4' energy: -31.933
flat angles P-C4'-P energy: -20.896
tors. eta vs tors. theta energy: -45.332
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -450.627372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.627372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.406059 (E_RNA)
where:
Base-Base interactions energy: -330.135
where: short stacking energy: -122.285
Base-Backbone interact. energy: 0.165
local terms energy: -121.435373
where:
bonds (distance) C4'-P energy: -20.506
bonds (distance) P-C4' energy: -21.935
flat angles C4'-P-C4' energy: -21.578
flat angles P-C4'-P energy: -18.469
tors. eta vs tors. theta energy: -38.948
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -551.370644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.370644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.546676 (E_RNA)
where:
Base-Base interactions energy: -384.651
where: short stacking energy: -151.116
Base-Backbone interact. energy: -0.004
local terms energy: -166.892517
where:
bonds (distance) C4'-P energy: -29.469
bonds (distance) P-C4' energy: -27.339
flat angles C4'-P-C4' energy: -35.841
flat angles P-C4'-P energy: -22.407
tors. eta vs tors. theta energy: -51.837
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -537.706539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.706539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.913689 (E_RNA)
where:
Base-Base interactions energy: -383.718
where: short stacking energy: -150.049
Base-Backbone interact. energy: -0.001
local terms energy: -154.194468
where:
bonds (distance) C4'-P energy: -23.312
bonds (distance) P-C4' energy: -31.546
flat angles C4'-P-C4' energy: -30.327
flat angles P-C4'-P energy: -20.906
tors. eta vs tors. theta energy: -48.104
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: 9
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -515.997805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.997805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.273573 (E_RNA)
where:
Base-Base interactions energy: -368.887
where: short stacking energy: -137.565
Base-Backbone interact. energy: -0.008
local terms energy: -147.378635
where:
bonds (distance) C4'-P energy: -25.171
bonds (distance) P-C4' energy: -26.591
flat angles C4'-P-C4' energy: -30.913
flat angles P-C4'-P energy: -20.278
tors. eta vs tors. theta energy: -44.426
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: 498
Temperature: 1.050000
Total energy: -517.868738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.868738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.333357 (E_RNA)
where:
Base-Base interactions energy: -382.767
where: short stacking energy: -151.918
Base-Backbone interact. energy: -0.013
local terms energy: -135.552661
where:
bonds (distance) C4'-P energy: -18.356
bonds (distance) P-C4' energy: -15.724
flat angles C4'-P-C4' energy: -28.209
flat angles P-C4'-P energy: -23.582
tors. eta vs tors. theta energy: -49.682
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: 5, replica: 2
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -521.916047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.916047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.122684 (E_RNA)
where:
Base-Base interactions energy: -363.263
where: short stacking energy: -140.596
Base-Backbone interact. energy: -0.004
local terms energy: -158.855724
where:
bonds (distance) C4'-P energy: -28.655
bonds (distance) P-C4' energy: -30.047
flat angles C4'-P-C4' energy: -32.109
flat angles P-C4'-P energy: -19.180
tors. eta vs tors. theta energy: -48.865
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: 8
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -500.451533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.451533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.637442 (E_RNA)
where:
Base-Base interactions energy: -359.765
where: short stacking energy: -141.731
Base-Backbone interact. energy: -0.002
local terms energy: -140.870262
where:
bonds (distance) C4'-P energy: -27.928
bonds (distance) P-C4' energy: -24.260
flat angles C4'-P-C4' energy: -25.039
flat angles P-C4'-P energy: -20.500
tors. eta vs tors. theta energy: -43.143
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -489.499589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.499589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.820074 (E_RNA)
where:
Base-Base interactions energy: -356.183
where: short stacking energy: -133.410
Base-Backbone interact. energy: -0.035
local terms energy: -133.602077
where:
bonds (distance) C4'-P energy: -17.011
bonds (distance) P-C4' energy: -22.229
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -23.048
tors. eta vs tors. theta energy: -41.373
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: 10
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -487.867791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.867791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.980874 (E_RNA)
where:
Base-Base interactions energy: -353.596
where: short stacking energy: -132.729
Base-Backbone interact. energy: -0.160
local terms energy: -136.717800
where:
bonds (distance) C4'-P energy: -19.130
bonds (distance) P-C4' energy: -27.157
flat angles C4'-P-C4' energy: -28.998
flat angles P-C4'-P energy: -17.692
tors. eta vs tors. theta energy: -43.741
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -485.520052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.520052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.962903 (E_RNA)
where:
Base-Base interactions energy: -346.802
where: short stacking energy: -134.621
Base-Backbone interact. energy: -0.129
local terms energy: -139.987036
where:
bonds (distance) C4'-P energy: -22.361
bonds (distance) P-C4' energy: -23.609
flat angles C4'-P-C4' energy: -30.079
flat angles P-C4'-P energy: -18.568
tors. eta vs tors. theta energy: -45.372
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -408.270424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.270424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.193014 (E_RNA)
where:
Base-Base interactions energy: -293.349
where: short stacking energy: -106.907
Base-Backbone interact. energy: -0.101
local terms energy: -117.742956
where:
bonds (distance) C4'-P energy: -14.343
bonds (distance) P-C4' energy: -29.132
flat angles C4'-P-C4' energy: -22.303
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -32.721
Dist. restrs. and SS energy: 2.923 (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: 6
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -546.693904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.693904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.057389 (E_RNA)
where:
Base-Base interactions energy: -392.042
where: short stacking energy: -151.771
Base-Backbone interact. energy: -0.010
local terms energy: -155.005394
where:
bonds (distance) C4'-P energy: -25.420
bonds (distance) P-C4' energy: -30.296
flat angles C4'-P-C4' energy: -28.325
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -49.171
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: 2, replica: 1
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -557.723189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.723189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.882935 (E_RNA)
where:
Base-Base interactions energy: -387.676
where: short stacking energy: -148.943
Base-Backbone interact. energy: -0.002
local terms energy: -170.205099
where:
bonds (distance) C4'-P energy: -29.472
bonds (distance) P-C4' energy: -31.296
flat angles C4'-P-C4' energy: -34.762
flat angles P-C4'-P energy: -26.455
tors. eta vs tors. theta energy: -48.220
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: 9
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -532.652497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.652497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.770209 (E_RNA)
where:
Base-Base interactions energy: -374.451
where: short stacking energy: -143.204
Base-Backbone interact. energy: -0.026
local terms energy: -158.293310
where:
bonds (distance) C4'-P energy: -26.225
bonds (distance) P-C4' energy: -30.376
flat angles C4'-P-C4' energy: -28.258
flat angles P-C4'-P energy: -26.680
tors. eta vs tors. theta energy: -46.755
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: 2
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -520.839095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.839095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.387626 (E_RNA)
where:
Base-Base interactions energy: -368.278
where: short stacking energy: -143.552
Base-Backbone interact. energy: -0.002
local terms energy: -153.107344
where:
bonds (distance) C4'-P energy: -29.704
bonds (distance) P-C4' energy: -25.837
flat angles C4'-P-C4' energy: -31.339
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -43.046
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -513.222531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.222531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.907543 (E_RNA)
where:
Base-Base interactions energy: -369.964
where: short stacking energy: -141.849
Base-Backbone interact. energy: -0.007
local terms energy: -144.936021
where:
bonds (distance) C4'-P energy: -27.003
bonds (distance) P-C4' energy: -22.138
flat angles C4'-P-C4' energy: -29.295
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -46.367
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -498.115406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.115406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.322210 (E_RNA)
where:
Base-Base interactions energy: -357.803
where: short stacking energy: -133.310
Base-Backbone interact. energy: -0.046
local terms energy: -143.659134
where:
bonds (distance) C4'-P energy: -24.327
bonds (distance) P-C4' energy: -28.750
flat angles C4'-P-C4' energy: -25.893
flat angles P-C4'-P energy: -19.731
tors. eta vs tors. theta energy: -44.959
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.186 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -514.906687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.906687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.995816 (E_RNA)
where:
Base-Base interactions energy: -369.686
where: short stacking energy: -147.143
Base-Backbone interact. energy: -0.005
local terms energy: -145.304843
where:
bonds (distance) C4'-P energy: -22.305
bonds (distance) P-C4' energy: -26.029
flat angles C4'-P-C4' energy: -27.125
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -47.237
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: 8, replica: 7
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -467.214497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.214497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.299099 (E_RNA)
where:
Base-Base interactions energy: -340.766
where: short stacking energy: -126.758
Base-Backbone interact. energy: 0.419
local terms energy: -128.336396
where:
bonds (distance) C4'-P energy: -22.396
bonds (distance) P-C4' energy: -14.441
flat angles C4'-P-C4' energy: -28.591
flat angles P-C4'-P energy: -21.675
tors. eta vs tors. theta energy: -41.234
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -481.272273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.272273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.436946 (E_RNA)
where:
Base-Base interactions energy: -354.382
where: short stacking energy: -136.833
Base-Backbone interact. energy: -0.005
local terms energy: -128.516413
where:
bonds (distance) C4'-P energy: -22.557
bonds (distance) P-C4' energy: -17.998
flat angles C4'-P-C4' energy: -25.988
flat angles P-C4'-P energy: -15.527
tors. eta vs tors. theta energy: -46.446
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -418.268057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.268057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.504554 (E_RNA)
where:
Base-Base interactions energy: -309.723
where: short stacking energy: -111.072
Base-Backbone interact. energy: -0.586
local terms energy: -109.195698
where:
bonds (distance) C4'-P energy: -27.331
bonds (distance) P-C4' energy: -16.577
flat angles C4'-P-C4' energy: -23.138
flat angles P-C4'-P energy: -9.152
tors. eta vs tors. theta energy: -32.998
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -555.299865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.299865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.586520 (E_RNA)
where:
Base-Base interactions energy: -392.567
where: short stacking energy: -154.381
Base-Backbone interact. energy: -0.013
local terms energy: -163.006186
where:
bonds (distance) C4'-P energy: -28.579
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -34.646
flat angles P-C4'-P energy: -24.380
tors. eta vs tors. theta energy: -50.052
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -539.910182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.910182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.602789 (E_RNA)
where:
Base-Base interactions energy: -380.401
where: short stacking energy: -145.559
Base-Backbone interact. energy: -0.001
local terms energy: -160.200777
where:
bonds (distance) C4'-P energy: -29.422
bonds (distance) P-C4' energy: -22.241
flat angles C4'-P-C4' energy: -33.926
flat angles P-C4'-P energy: -23.529
tors. eta vs tors. theta energy: -51.083
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -531.056948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.056948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.166596 (E_RNA)
where:
Base-Base interactions energy: -378.316
where: short stacking energy: -144.181
Base-Backbone interact. energy: -0.598
local terms energy: -152.253457
where:
bonds (distance) C4'-P energy: -26.312
bonds (distance) P-C4' energy: -27.622
flat angles C4'-P-C4' energy: -26.863
flat angles P-C4'-P energy: -25.297
tors. eta vs tors. theta energy: -46.160
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -524.121039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.121039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.459939 (E_RNA)
where:
Base-Base interactions energy: -371.244
where: short stacking energy: -144.679
Base-Backbone interact. energy: -0.004
local terms energy: -153.211659
where:
bonds (distance) C4'-P energy: -24.261
bonds (distance) P-C4' energy: -26.188
flat angles C4'-P-C4' energy: -29.142
flat angles P-C4'-P energy: -25.824
tors. eta vs tors. theta energy: -47.797
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: 3
=====================================
Write number: 500
Temperature: 1.100000
Total energy: -519.052433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.052433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.423155 (E_RNA)
where:
Base-Base interactions energy: -370.715
where: short stacking energy: -143.916
Base-Backbone interact. energy: -0.123
local terms energy: -149.585532
where:
bonds (distance) C4'-P energy: -24.399
bonds (distance) P-C4' energy: -27.985
flat angles C4'-P-C4' energy: -29.593
flat angles P-C4'-P energy: -20.773
tors. eta vs tors. theta energy: -46.836
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -503.864738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.864738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.240750 (E_RNA)
where:
Base-Base interactions energy: -363.490
where: short stacking energy: -136.991
Base-Backbone interact. energy: -0.022
local terms energy: -140.729191
where:
bonds (distance) C4'-P energy: -24.622
bonds (distance) P-C4' energy: -22.780
flat angles C4'-P-C4' energy: -28.325
flat angles P-C4'-P energy: -17.864
tors. eta vs tors. theta energy: -47.137
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: 8
=====================================
Write number: 500
Temperature: 1.200000
Total energy: -485.904513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.904513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.128952 (E_RNA)
where:
Base-Base interactions energy: -343.196
where: short stacking energy: -127.296
Base-Backbone interact. energy: -0.269
local terms energy: -142.663896
where:
bonds (distance) C4'-P energy: -21.699
bonds (distance) P-C4' energy: -31.803
flat angles C4'-P-C4' energy: -25.572
flat angles P-C4'-P energy: -20.776
tors. eta vs tors. theta energy: -42.814
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 500
Temperature: 1.250000
Total energy: -485.141762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.141762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.650478 (E_RNA)
where:
Base-Base interactions energy: -346.305
where: short stacking energy: -124.594
Base-Backbone interact. energy: -0.417
local terms energy: -139.391526
where:
bonds (distance) C4'-P energy: -20.507
bonds (distance) P-C4' energy: -24.755
flat angles C4'-P-C4' energy: -26.785
flat angles P-C4'-P energy: -23.951
tors. eta vs tors. theta energy: -43.393
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 500
Temperature: 1.300000
Total energy: -487.318387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.318387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.754774 (E_RNA)
where:
Base-Base interactions energy: -350.439
where: short stacking energy: -133.413
Base-Backbone interact. energy: -0.004
local terms energy: -137.312668
where:
bonds (distance) C4'-P energy: -22.052
bonds (distance) P-C4' energy: -19.903
flat angles C4'-P-C4' energy: -27.941
flat angles P-C4'-P energy: -18.719
tors. eta vs tors. theta energy: -48.698
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: 10, replica: 4
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -446.848464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.848464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.493680 (E_RNA)
where:
Base-Base interactions energy: -333.013
where: short stacking energy: -122.114
Base-Backbone interact. energy: 1.660
local terms energy: -116.140735
where:
bonds (distance) C4'-P energy: -10.494
bonds (distance) P-C4' energy: -21.813
flat angles C4'-P-C4' energy: -29.695
flat angles P-C4'-P energy: -18.457
tors. eta vs tors. theta energy: -35.682
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: 1
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -538.726431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.726431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.952453 (E_RNA)
where:
Base-Base interactions energy: -376.883
where: short stacking energy: -143.841
Base-Backbone interact. energy: -0.003
local terms energy: -162.066889
where:
bonds (distance) C4'-P energy: -26.068
bonds (distance) P-C4' energy: -30.808
flat angles C4'-P-C4' energy: -33.332
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -50.169
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: 9
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -530.232698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.232698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.727610 (E_RNA)
where:
Base-Base interactions energy: -380.447
where: short stacking energy: -147.097
Base-Backbone interact. energy: -0.005
local terms energy: -151.275687
where:
bonds (distance) C4'-P energy: -29.947
bonds (distance) P-C4' energy: -23.682
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -21.124
tors. eta vs tors. theta energy: -45.423
Dist. restrs. and SS energy: 1.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 501
Temperature: 1.000000
Total energy: -531.031602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.031602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.099293 (E_RNA)
where:
Base-Base interactions energy: -382.187
where: short stacking energy: -147.766
Base-Backbone interact. energy: -0.215
local terms energy: -148.696820
where:
bonds (distance) C4'-P energy: -28.701
bonds (distance) P-C4' energy: -27.169
flat angles C4'-P-C4' energy: -25.183
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -45.569
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: 4, replica: 2
=====================================
Write number: 501
Temperature: 1.050000
Total energy: -531.720127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.720127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.857099 (E_RNA)
where:
Base-Base interactions energy: -376.788
where: short stacking energy: -151.051
Base-Backbone interact. energy: -0.000
local terms energy: -155.068760
where:
bonds (distance) C4'-P energy: -25.445
bonds (distance) P-C4' energy: -28.947
flat angles C4'-P-C4' energy: -31.596
flat angles P-C4'-P energy: -18.698
tors. eta vs tors. theta energy: -50.384
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: 3
=====================================
Write number: 501
Temperature: 1.100000
Total energy: -500.548728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.548728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.893759 (E_RNA)
where:
Base-Base interactions energy: -354.802
where: short stacking energy: -128.826
Base-Backbone interact. energy: -0.040
local terms energy: -146.052064
where:
bonds (distance) C4'-P energy: -24.779
bonds (distance) P-C4' energy: -27.119
flat angles C4'-P-C4' energy: -30.160
flat angles P-C4'-P energy: -20.849
tors. eta vs tors. theta energy: -43.145
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -508.505659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.505659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.726826 (E_RNA)
where:
Base-Base interactions energy: -365.071
where: short stacking energy: -139.836
Base-Backbone interact. energy: -0.005
local terms energy: -144.988755
where:
bonds (distance) C4'-P energy: -21.035
bonds (distance) P-C4' energy: -25.763
flat angles C4'-P-C4' energy: -31.942
flat angles P-C4'-P energy: -18.605
tors. eta vs tors. theta energy: -47.644
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -506.397082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.397082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.696405 (E_RNA)
where:
Base-Base interactions energy: -363.566
where: short stacking energy: -131.149
Base-Backbone interact. energy: -0.155
local terms energy: -143.039660
where:
bonds (distance) C4'-P energy: -28.584
bonds (distance) P-C4' energy: -22.241
flat angles C4'-P-C4' energy: -30.475
flat angles P-C4'-P energy: -17.893
tors. eta vs tors. theta energy: -43.846
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 501
Temperature: 1.250000
Total energy: -492.090808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.090808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.363474 (E_RNA)
where:
Base-Base interactions energy: -361.706
where: short stacking energy: -140.529
Base-Backbone interact. energy: -0.039
local terms energy: -130.618086
where:
bonds (distance) C4'-P energy: -18.556
bonds (distance) P-C4' energy: -23.990
flat angles C4'-P-C4' energy: -28.244
flat angles P-C4'-P energy: -17.133
tors. eta vs tors. theta energy: -42.695
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: 7
=====================================
Write number: 501
Temperature: 1.300000
Total energy: -477.690297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.690297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.367543 (E_RNA)
where:
Base-Base interactions energy: -352.616
where: short stacking energy: -126.416
Base-Backbone interact. energy: -0.015
local terms energy: -125.736973
where:
bonds (distance) C4'-P energy: -19.486
bonds (distance) P-C4' energy: -14.738
flat angles C4'-P-C4' energy: -25.817
flat angles P-C4'-P energy: -22.216
tors. eta vs tors. theta energy: -43.480
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -436.645021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.645021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.648610 (E_RNA)
where:
Base-Base interactions energy: -318.048
where: short stacking energy: -126.087
Base-Backbone interact. energy: 2.719
local terms energy: -122.319209
where:
bonds (distance) C4'-P energy: -24.897
bonds (distance) P-C4' energy: -17.811
flat angles C4'-P-C4' energy: -27.609
flat angles P-C4'-P energy: -16.544
tors. eta vs tors. theta energy: -35.458
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 1 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 17499744
moves confirmed later: 18723320
all moves confirmed: 36223064
percent of confirmed moves: 4.527883
current total energy: -511.709631
recalc. total energy: -511.709631
replica 9 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 18420910
moves confirmed later: 19848681
all moves confirmed: 38269591
percent of confirmed moves: 4.783699
current total energy: -503.145473
recalc. total energy: -503.145473
replica 6 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 17690397
moves confirmed later: 18966539
all moves confirmed: 36656936
percent of confirmed moves: 4.582117
current total energy: -491.089911
recalc. total energy: -491.089911
replica 2 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 18257840
moves confirmed later: 19636149
all moves confirmed: 37893989
percent of confirmed moves: 4.736749
current total energy: -476.972485
recalc. total energy: -476.972485
replica 8 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 19308319
moves confirmed later: 20761308
all moves confirmed: 40069627
percent of confirmed moves: 5.008703
current total energy: -452.799154
recalc. total energy: -452.799154
replica 3 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 17916384
moves confirmed later: 19386113
all moves confirmed: 37302497
percent of confirmed moves: 4.662812
current total energy: -475.570884
recalc. total energy: -475.570884
replica 5 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 17742850
moves confirmed later: 19092195
all moves confirmed: 36835045
percent of confirmed moves: 4.604381
current total energy: -482.114566
recalc. total energy: -482.114566
replica 10 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 18291609
moves confirmed later: 19673028
all moves confirmed: 37964637
percent of confirmed moves: 4.745580
current total energy: -433.919669
recalc. total energy: -433.919669
replica 7 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 18310947
moves confirmed later: 19785191
all moves confirmed: 38096138
percent of confirmed moves: 4.762017
current total energy: -470.074365
recalc. total energy: -470.074365
replica 4 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 17923706
moves confirmed later: 19287822
all moves confirmed: 37211528
percent of confirmed moves: 4.651441
current total energy: -381.466697
recalc. total energy: -381.466697
out arg RESULTS//1/YWHAZ-b8aa0a53_01
Time of doing 8000000 iterations: 4183.219 seconds